From: Adam Liwo Date: Thu, 27 Nov 2014 14:35:35 +0000 (+0100) Subject: Fixed Makefiles, handle all force fields thru appropriate options X-Git-Tag: v.3.2.1~18 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=0874c4ea42598369272a66bf4a345dcf7bff8b1f Fixed Makefiles, handle all force fields thru appropriate options By Adam --- diff --git a/bin/cluster_unres_f95.exe b/bin/cluster_unres_f95.exe new file mode 100755 index 0000000..5192e6d Binary files /dev/null and b/bin/cluster_unres_f95.exe differ diff --git a/bin/unres/CSA/unres_csa-CASP3_ifort_mpich-1.2.7p1.exe b/bin/unres/CSA/unres_csa-CASP3_ifort_mpich-1.2.7p1.exe deleted file mode 100755 index 0b58e0c..0000000 Binary files a/bin/unres/CSA/unres_csa-CASP3_ifort_mpich-1.2.7p1.exe and /dev/null differ diff --git a/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe~adam b/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe~adam deleted file mode 100755 index 59d3545..0000000 Binary files a/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe~adam and /dev/null differ diff --git a/bin/unres/CSA/unres_csa_ifort_single-1.2.7p1.exe b/bin/unres/CSA/unres_csa_ifort_single-1.2.7p1.exe deleted file mode 100755 index 9056f1d..0000000 Binary files a/bin/unres/CSA/unres_csa_ifort_single-1.2.7p1.exe and /dev/null differ diff --git a/bin/unres/CSA/unres_dfa_csa-Yi.exe b/bin/unres/CSA/unres_dfa_csa-Yi.exe deleted file mode 100755 index 2efc549..0000000 Binary files a/bin/unres/CSA/unres_dfa_csa-Yi.exe and /dev/null differ diff --git a/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe b/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe deleted file mode 100755 index 932579c..0000000 Binary files a/bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe and /dev/null differ diff --git a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe index 0929cef..1f04878 100755 Binary files a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe differ diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe index bce0500..6fc6f93 100755 Binary files a/bin/unres/MD/unres_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ diff --git a/bin/wham/wham_ifort_MPICH_E0LL2Y-DEBUG.exe b/bin/wham/wham_ifort_MPICH_E0LL2Y-DEBUG.exe deleted file mode 100755 index b58e33d..0000000 Binary files a/bin/wham/wham_ifort_MPICH_E0LL2Y-DEBUG.exe and /dev/null differ diff --git a/bin/wham/wham_ifort_MPICH_E0LL2Y.exe b/bin/wham/wham_ifort_MPICH_E0LL2Y.exe index b84ec07..1329d3d 100755 Binary files a/bin/wham/wham_ifort_MPICH_E0LL2Y.exe and b/bin/wham/wham_ifort_MPICH_E0LL2Y.exe differ diff --git a/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe b/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe deleted file mode 100755 index 8f3a2d2..0000000 Binary files a/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe and /dev/null differ diff --git a/bin/wham/wham_multparm-ham_rep-oldparm b/bin/wham/wham_multparm-ham_rep-oldparm deleted file mode 100755 index 6f60701..0000000 Binary files a/bin/wham/wham_multparm-ham_rep-oldparm and /dev/null differ diff --git a/bin/xdrf2ang b/bin/xdrf2ang index 5126797..85d4acf 100755 Binary files a/bin/xdrf2ang and b/bin/xdrf2ang differ diff --git a/bin/xdrf2pdb b/bin/xdrf2pdb index 7771fcd..8b2f50a 100755 Binary files a/bin/xdrf2pdb and b/bin/xdrf2pdb differ diff --git a/bin/xdrf2pdb-m b/bin/xdrf2pdb-m index f4d6531..cc1b0db 100755 Binary files a/bin/xdrf2pdb-m and b/bin/xdrf2pdb-m differ diff --git a/source/cluster/unres/src/Makefile b/source/cluster/unres/src/Makefile deleted file mode 100644 index 64b1934..0000000 --- a/source/cluster/unres/src/Makefile +++ /dev/null @@ -1,31 +0,0 @@ -BIN=/home/adam/UNRES/bin -INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel -FC= ifort -OPT = -O3 -ip -w -FFLAGS = ${OPT} -I. -CPPFLAGS = -DLINUX - -# Next for debugging -#FC = f77 -#OPT = -g -fbounds-check -#CPPFLAGS = -DLINUX -DG77 - -LIBS = - -.SUFFIXES: .F -.F.o: - $(FC) -c $(CPPFLAGS) $(FFLAGS) $< - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/unres/src/Makefile b/source/cluster/unres/src/Makefile new file mode 120000 index 0000000..696c70e --- /dev/null +++ b/source/cluster/unres/src/Makefile @@ -0,0 +1 @@ +Makefile_ifort \ No newline at end of file diff --git a/source/cluster/unres/src/Makefile_INTEL b/source/cluster/unres/src/Makefile_INTEL deleted file mode 100644 index 64b1934..0000000 --- a/source/cluster/unres/src/Makefile_INTEL +++ /dev/null @@ -1,31 +0,0 @@ -BIN=/home/adam/UNRES/bin -INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel -FC= ifort -OPT = -O3 -ip -w -FFLAGS = ${OPT} -I. -CPPFLAGS = -DLINUX - -# Next for debugging -#FC = f77 -#OPT = -g -fbounds-check -#CPPFLAGS = -DLINUX -DG77 - -LIBS = - -.SUFFIXES: .F -.F.o: - $(FC) -c $(CPPFLAGS) $(FFLAGS) $< - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/unres/src/Makefile_PGI b/source/cluster/unres/src/Makefile_PGI deleted file mode 100644 index 8d8d501..0000000 --- a/source/cluster/unres/src/Makefile_PGI +++ /dev/null @@ -1,25 +0,0 @@ -BIN=/home/adam/UNRES/CLUSTER/bin -FC= pgf90 -OPT = -O3 -#OPT = -C -g -FFLAGS = ${OPT} -I. -LIBS = -CPPFLAGS = -DLINUX - -.SUFFIXES: .F -.F.o: - $(FC) -c $(CPPFLAGS) $(FFLAGS) $< - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src-M/Makefile b/source/cluster/wham/src-M/Makefile index 693492e..a35a3e3 120000 --- a/source/cluster/wham/src-M/Makefile +++ b/source/cluster/wham/src-M/Makefile @@ -1 +1 @@ -Makefile-MPICH-ifort \ No newline at end of file +Makefile-MPICH-gfortran \ No newline at end of file diff --git a/source/cluster/wham/src-M/Makefile-MPI b/source/cluster/wham/src-M/Makefile-MPI deleted file mode 100644 index 36a0387..0000000 --- a/source/cluster/wham/src-M/Makefile-MPI +++ /dev/null @@ -1,34 +0,0 @@ -BIN = /users/adam/ZSCOREZ/bin -CC = cc -FC = mpif90 -PGI=/opt/pgi -OPT = -fast -pc 64 -tp p6 -Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 -#FFLAGS = ${OPT} -c -I. -I../src_MD_T/include_unres -I../src_MD -FFLAGS = ${OPT} -c -I. -I../src_MD_T/include_unres -I../src_MD -LIBS = -L../../MEY_MD/src_Tc/xdrf -lxdrf -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI - -.c.o: - cc -c -DLINUX -DPGI $*.c - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ - int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -m -Bstatic -o ${BIN}/unres_clustMD_MPI-nopteron - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src-M/Makefile-MPI-INTEL b/source/cluster/wham/src-M/Makefile-MPI-INTEL deleted file mode 100644 index ff2c438..0000000 --- a/source/cluster/wham/src-M/Makefile-MPI-INTEL +++ /dev/null @@ -1,33 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -BIN=/users/adam/ZSCOREZ/bin -FC = ifort -OPT = -O3 -ip -w -#OPT = -CB -g -FFLAGS = ${OPT} -c -I. -I../src_MD_T-sccor/include_unres -I../src_MD_T-sccor -I/users/adam/MEY_MD/src_Tc-czarek -I$(INSTALL_DIR)/include -CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DMP -DMPI -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -g -d2 -CA -CB - -.c.o: - cc -c -DLINUX -DPGI $*.c - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ - int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o read_ref_str.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPI-oldparm - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src-M/Makefile-MPI-INTEL-old b/source/cluster/wham/src-M/Makefile-MPI-INTEL-old deleted file mode 100644 index 456d413..0000000 --- a/source/cluster/wham/src-M/Makefile-MPI-INTEL-old +++ /dev/null @@ -1,35 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -BIN=/users/adam/ZSCOREZ/bin -OUT=../bin -FC = ifort -#OPT = -O3 -ip -w -OPT = -CB -g -FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -#CPPFLAGS = -DLINUX -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMPI -DUNRES -CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMP -DMPI -LIBS = -L$(INSTALL_DIR)/lib -lmpich /users/adam/ZSCOREZ/srcWHAM-Tsccor/xdrf/libxdrf.a - -.c.o: - cc -c -DLINUX -DPGI $*.c - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ - int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o read_ref_str.o gnmr1.o permut.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -o ${OUT}/unres_clustMD_MPI-D-oldparm - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src-M/Makefile-MPI-opteron b/source/cluster/wham/src-M/Makefile-MPI-opteron deleted file mode 100644 index 657211b..0000000 --- a/source/cluster/wham/src-M/Makefile-MPI-opteron +++ /dev/null @@ -1,39 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_pgi_9.0_64bit_ssh -BIN=/users/adam/ZSCOREZ/bin -FC= pgf90 -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -C -g -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -pc 64 -tp amd64 -OPT = -C -g -FFLAGS = ${OPT} -c -I. -I../src_MD_T-sccor/include_unres -I../src_MD_T-sccor -I/users/adam/MEY_MD/src_Tc-czarek -I$(INSTALL_DIR)/include -FFLAGS1 = ${FFLAGS} -FFLAGS2 = ${FFLAGS} -#FFLAGS1 = ${OPT} -g -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -#FFLAGS2 = ${OPT1} -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DMP -DMPI -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich -L../srcWHAM-Tsccor/xdrf -lxdrf - -.c.o: - cc -c -DLINUX -DPGI $*.c - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ - int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o read_ref_str.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPI-new - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src-M/Makefile-MPI-opteron-old b/source/cluster/wham/src-M/Makefile-MPI-opteron-old deleted file mode 100644 index 31da78e..0000000 --- a/source/cluster/wham/src-M/Makefile-MPI-opteron-old +++ /dev/null @@ -1,39 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_pgi_9.0_64bit_ssh -BIN=/users/adam/ZSCOREZ/bin -FC= pgf90 -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -C -g -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -pc 64 -tp amd64 -OPT = -C -g -FFLAGS = ${OPT} -c -I. -I../src_MD_T-sccor/include_unres -I../src_MD_T-sccor -I/users/adam/MEY_MD/src_Tc-czarek -I$(INSTALL_DIR)/include -FFLAGS1 = ${FFLAGS} -FFLAGS2 = ${FFLAGS} -#FFLAGS1 = ${OPT} -g -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -#FFLAGS2 = ${OPT1} -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMP -DMPI -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich -L../srcWHAM-Tsccor/xdrf -lxdrf - -.c.o: - cc -c -DLINUX -DPGI $*.c - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ - int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o read_ref_str.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPI-oldparm - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src-M/Makefile-MPI-w-opteron b/source/cluster/wham/src-M/Makefile-MPI-w-opteron deleted file mode 100644 index 0aa2066..0000000 --- a/source/cluster/wham/src-M/Makefile-MPI-w-opteron +++ /dev/null @@ -1,39 +0,0 @@ -INSTALL_DIR = /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh -BIN=/users/adam/ZSCOREZ/bin -FC= pgf90 -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -C -g -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -pc 64 -tp amd64 -#OPT = -C -g -FFLAGS = ${OPT} -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -FFLAGS1 = ${FFLAGS} -FFLAGS2 = ${FFLAGS} -#FFLAGS1 = ${OPT} -g -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -#FFLAGS2 = ${OPT1} -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DMP -DMPI -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich - -.c.o: - cc -c -DLINUX -DPGI $*.c - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F - -objects = main_clust_w.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hcw.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ - int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -m -o ${BIN}/unres_clustMD_w_MPI - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src-M/Makefile-MPICH-ifort b/source/cluster/wham/src-M/Makefile-MPICH-ifort index ea08f41..dc58838 100644 --- a/source/cluster/wham/src-M/Makefile-MPICH-ifort +++ b/source/cluster/wham/src-M/Makefile-MPICH-ifort @@ -4,8 +4,7 @@ FC = ifort OPT = -O3 -ip -w #OPT = -CB -g FFLAGS = ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include -CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DMP -DMPI -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -g -d2 -CA -CB +LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a .c.o: cc -c -DLINUX -DPGI $*.c @@ -23,15 +22,37 @@ objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ setup_var.o read_ref_str.o gnmr1.o permut.o -GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ - -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -GAB: $(objects) xdrf/libxdrf.a - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD-mult_MPICH-GAB.exe +all: no_option + @echo "Specify force field: GAB, 4P or E0LL2Y" -E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ - -DSPLITELE -DLANG0 -E0LL2Y: $(objects) xdrf/libxdrf.a - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD-mult_MPICH-E0LL2Y.exe +no_option: + +GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC +GAB: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_GAB.exe +GAB: ${object} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + $(FC) ${OPT} ${object} ${LIBS} -o ${BIN} + +4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC +4P: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_4P.exe +4P: ${object} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + $(FC) ${OPT} ${object} ${LIBS} -o ${BIN} + +E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DCLUST -DSPLITELE -DLANG0 +E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe +E0LL2Y: ${object} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + $(FC) ${OPT} ${object} ${LIBS} -o ${BIN} xdrf/libxdrf.a: cd xdrf && make diff --git a/source/cluster/wham/src/Makefile b/source/cluster/wham/src/Makefile deleted file mode 100644 index 333ebec..0000000 --- a/source/cluster/wham/src/Makefile +++ /dev/null @@ -1,33 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -BIN=../../../../bin -FC = ifort -OPT = -O3 -ip -w -OPT = -CB -g -FFLAGS = ${OPT} -c -I. -I./include_unres -I../src_MD_T-sccor -I/users/adam/MEY_MD/src_Tc-czarek -I$(INSTALL_DIR)/include -CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMP -DMPI -LIBS = -L$(INSTALL_DIR)/lib -lmpich ./xdrf/libxdrf.a -g -d2 -CA -CB - -.c.o: - cc -c -DLINUX -DPGI $*.c - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ - int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o read_ref_str.o gnmr1.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPI-oldparm - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src/Makefile b/source/cluster/wham/src/Makefile new file mode 120000 index 0000000..a35a3e3 --- /dev/null +++ b/source/cluster/wham/src/Makefile @@ -0,0 +1 @@ +Makefile-MPICH-gfortran \ No newline at end of file diff --git a/source/cluster/wham/src/Makefile-MPI b/source/cluster/wham/src/Makefile-MPI deleted file mode 100644 index 36a0387..0000000 --- a/source/cluster/wham/src/Makefile-MPI +++ /dev/null @@ -1,34 +0,0 @@ -BIN = /users/adam/ZSCOREZ/bin -CC = cc -FC = mpif90 -PGI=/opt/pgi -OPT = -fast -pc 64 -tp p6 -Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 -#FFLAGS = ${OPT} -c -I. -I../src_MD_T/include_unres -I../src_MD -FFLAGS = ${OPT} -c -I. -I../src_MD_T/include_unres -I../src_MD -LIBS = -L../../MEY_MD/src_Tc/xdrf -lxdrf -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI - -.c.o: - cc -c -DLINUX -DPGI $*.c - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ - int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -m -Bstatic -o ${BIN}/unres_clustMD_MPI-nopteron - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src/Makefile-MPI-INTEL-old b/source/cluster/wham/src/Makefile-MPI-INTEL-old deleted file mode 100644 index 3402c53..0000000 --- a/source/cluster/wham/src/Makefile-MPI-INTEL-old +++ /dev/null @@ -1,33 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -BIN=/users/adam/ZSCOREZ/bin -FC = ifort -OPT = -O3 -ip -w -OPT = -CB -g -FFLAGS = ${OPT} -c -I. -I../src_MD_T-sccor/include_unres -I../src_MD_T-sccor -I/users/adam/MEY_MD/src_Tc-czarek -I$(INSTALL_DIR)/include -CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMP -DMPI -LIBS = -L$(INSTALL_DIR)/lib -lmpich ../srcWHAM-Tsccor/xdrf/libxdrf.a -g -d2 -CA -CB - -.c.o: - cc -c -DLINUX -DPGI $*.c - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ - int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o read_ref_str.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPI-oldparm - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src/Makefile-MPI-opteron b/source/cluster/wham/src/Makefile-MPI-opteron deleted file mode 100644 index 657211b..0000000 --- a/source/cluster/wham/src/Makefile-MPI-opteron +++ /dev/null @@ -1,39 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_pgi_9.0_64bit_ssh -BIN=/users/adam/ZSCOREZ/bin -FC= pgf90 -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -C -g -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -pc 64 -tp amd64 -OPT = -C -g -FFLAGS = ${OPT} -c -I. -I../src_MD_T-sccor/include_unres -I../src_MD_T-sccor -I/users/adam/MEY_MD/src_Tc-czarek -I$(INSTALL_DIR)/include -FFLAGS1 = ${FFLAGS} -FFLAGS2 = ${FFLAGS} -#FFLAGS1 = ${OPT} -g -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -#FFLAGS2 = ${OPT1} -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DMP -DMPI -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich -L../srcWHAM-Tsccor/xdrf -lxdrf - -.c.o: - cc -c -DLINUX -DPGI $*.c - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ - int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o read_ref_str.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPI-new - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src/Makefile-MPI-opteron-old b/source/cluster/wham/src/Makefile-MPI-opteron-old deleted file mode 100644 index 31da78e..0000000 --- a/source/cluster/wham/src/Makefile-MPI-opteron-old +++ /dev/null @@ -1,39 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_pgi_9.0_64bit_ssh -BIN=/users/adam/ZSCOREZ/bin -FC= pgf90 -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -C -g -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -pc 64 -tp amd64 -OPT = -C -g -FFLAGS = ${OPT} -c -I. -I../src_MD_T-sccor/include_unres -I../src_MD_T-sccor -I/users/adam/MEY_MD/src_Tc-czarek -I$(INSTALL_DIR)/include -FFLAGS1 = ${FFLAGS} -FFLAGS2 = ${FFLAGS} -#FFLAGS1 = ${OPT} -g -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -#FFLAGS2 = ${OPT1} -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMP -DMPI -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich -L../srcWHAM-Tsccor/xdrf -lxdrf - -.c.o: - cc -c -DLINUX -DPGI $*.c - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F - -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ - int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o read_ref_str.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPI-oldparm - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src/Makefile-MPI-w-opteron b/source/cluster/wham/src/Makefile-MPI-w-opteron deleted file mode 100644 index 0aa2066..0000000 --- a/source/cluster/wham/src/Makefile-MPI-w-opteron +++ /dev/null @@ -1,39 +0,0 @@ -INSTALL_DIR = /usr/local/mpich-1.2.5.2_pgi64-6.0-4_ssh -BIN=/users/adam/ZSCOREZ/bin -FC= pgf90 -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -C -g -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -pc 64 -tp amd64 -#OPT = -C -g -FFLAGS = ${OPT} -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -FFLAGS1 = ${FFLAGS} -FFLAGS2 = ${FFLAGS} -#FFLAGS1 = ${OPT} -g -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -#FFLAGS2 = ${OPT1} -c -I. -I../src_MD_T -I../src_MD -I/users/adam/MEY_MD/src -I$(INSTALL_DIR)/include -CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DMP -DMPI -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich - -.c.o: - cc -c -DLINUX -DPGI $*.c - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F - -objects = main_clust_w.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ - geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hcw.o \ - track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ - int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o - -unres_clust: $(objects) - $(FC) ${OPT} ${objects} ${LIBS} -m -o ${BIN}/unres_clustMD_w_MPI - -clean: - /bin/rm *.o - -move: - mv *.o ${OBJ} diff --git a/source/cluster/wham/src/Makefile-MPICH-ifort b/source/cluster/wham/src/Makefile-MPICH-ifort index 624e253..c688216 100644 --- a/source/cluster/wham/src/Makefile-MPICH-ifort +++ b/source/cluster/wham/src/Makefile-MPICH-ifort @@ -1,5 +1,4 @@ INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -BIN=../../../../bin/cluster FC = ifort OPT = -O3 -ip -w #OPT = -CB -g @@ -16,27 +15,48 @@ LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -g -d2 -CA -CB .F.o: ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F -objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ +object = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \ geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \ track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \ int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \ - setup_var.o read_ref_str.o gnmr1.o - -GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ - -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -GAB: $(objects) xdrf/libxdrf.a - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPICH-GAB.exe - -E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ - -DSPLITELE -DLANG0 -E0LL2Y: $(objects) xdrf/libxdrf.a - $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD_MPICH-E0LL2Y.exe + setup_var.o read_ref_str.o gnmr1.o ssMD.o + +all: no_option + @echo "Specify force field: GAB, 4P or E0LL2Y" + +no_option: + +GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC +GAB: BIN = ../../../../bin/cluster/unres_clustMD_ifort_MPICH_GAB.exe +GAB: ${object} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + $(FC) ${OPT} ${object} ${LIBS} -o ${BIN} + +4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC +4P: BIN = ../../../../bin/cluster/unres_clustMD_ifort_MPICH_4P.exe +4P: ${object} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + $(FC) ${OPT} ${object} ${LIBS} -o ${BIN} + +E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DCLUST -DSPLITELE -DLANG0 +E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD_ifort_MPICH_E0LL2Y.exe +E0LL2Y: ${object} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + $(FC) ${OPT} ${object} ${LIBS} -o ${BIN} xdrf/libxdrf.a: cd xdrf && make - clean: /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean diff --git a/source/unres/src_CSA/Makefile b/source/unres/src_CSA/Makefile index ae3faf7..8453cdd 120000 --- a/source/unres/src_CSA/Makefile +++ b/source/unres/src_CSA/Makefile @@ -1 +1 @@ -Makefile_GAB \ No newline at end of file +Makefile_MPICH_ifort \ No newline at end of file diff --git a/source/unres/src_CSA/Makefile-DFA-NEWPARM.kias b/source/unres/src_CSA/Makefile-DFA-NEWPARM.kias deleted file mode 100644 index 1df87fb..0000000 --- a/source/unres/src_CSA/Makefile-DFA-NEWPARM.kias +++ /dev/null @@ -1,101 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel - -FC= ifort - -OPT = -O3 -ip -w -#OPT = -O0 - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../bin/unres_Tc_procor_new_em64_nh_hremd_021811_dfa_csa.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA/Makefile-DFA-NEWPARM.piasek b/source/unres/src_CSA/Makefile-DFA-NEWPARM.piasek deleted file mode 100644 index 43cd300..0000000 --- a/source/unres/src_CSA/Makefile-DFA-NEWPARM.piasek +++ /dev/null @@ -1,108 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/ -#INSTALL_DIR = /opt/mpi/mvapich -INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/ -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort -#FCL = ${INSTALL_DIR}/bin/mpif77 -#CC = cc - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -BIN = ../../../bin/unres/CSA/unres_dfa_csa-Yi.exe -#BIN = ../../../bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe -#LIBS = -L$(INSTALL_DIR)/lib -lmpich -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - -#all: unresCSA -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o TMscore_subroutine.o minim_mult.o - -#unresCSA: ${object} -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo - ${FC} ${FFLAGS} cinfo.f -# ${FCL} -static-libcxa ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA/Makefile-DFA-OLDPARM.galera b/source/unres/src_CSA/Makefile-DFA-OLDPARM.galera deleted file mode 100644 index a56aeb6..0000000 --- a/source/unres/src_CSA/Makefile-DFA-OLDPARM.galera +++ /dev/null @@ -1,96 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/ -INSTALL_DIR = /opt/mpi/mvapich -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort -FCL = ${INSTALL_DIR}/bin/mpif77 -CC = cc - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_Tc_procor_new_em64_dfa_csa-4P.exe -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread -g -d2 -CA -CB - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o - -unresCSA: ${object} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FCL} -static-libcxa ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS} ${CPPFLAGS} dfa.F diff --git a/source/unres/src_CSA/Makefile-DFA-OLDPARM.gfortran b/source/unres/src_CSA/Makefile-DFA-OLDPARM.gfortran deleted file mode 100644 index 33e528a..0000000 --- a/source/unres/src_CSA/Makefile-DFA-OLDPARM.gfortran +++ /dev/null @@ -1,103 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DG77 -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -#INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel -INSTALL_DIR = /users/local/mpich2-1.3.1/ - - -FC= gfortran - -OPT = -O - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -I$(INSTALL_DIR)/include -FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -O -I$(INSTALL_DIR)/include -FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include - - -BIN = ../bin/unres_dfa_csa_4P_gfortran.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich -lmpl -lpthread - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA/Makefile-DFA-OLDPARM.kias b/source/unres/src_CSA/Makefile-DFA-OLDPARM.kias deleted file mode 100644 index 54502d9..0000000 --- a/source/unres/src_CSA/Makefile-DFA-OLDPARM.kias +++ /dev/null @@ -1,101 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel -#INSTALL_DIR =/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/ - -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../bin/unres_Tc_procor_050711_dfa_csa_4P_800.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA/Makefile-DFA-OLDPARM.piasek b/source/unres/src_CSA/Makefile-DFA-OLDPARM.piasek deleted file mode 100644 index e18df8f..0000000 --- a/source/unres/src_CSA/Makefile-DFA-OLDPARM.piasek +++ /dev/null @@ -1,102 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -#INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel -INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/ - -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../../../bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o TMscore_subroutine.o minim_mult.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA/Makefile-single_4P b/source/unres/src_CSA/Makefile-single_4P deleted file mode 100644 index b521426..0000000 --- a/source/unres/src_CSA/Makefile-single_4P +++ /dev/null @@ -1,91 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 -DPROCOR \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC - -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../../../bin/unres/CSA/unres_csa_ifort_single-1.2.7p1.exe -LIBS = - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o TMscore_subroutine.o minim_mult.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA/Makefile_4P b/source/unres/src_CSA/Makefile_4P deleted file mode 100644 index 915eec2..0000000 --- a/source/unres/src_CSA/Makefile_4P +++ /dev/null @@ -1,100 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 -DPROCOR \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh - -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../../../bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o TMscore_subroutine.o minim_mult.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA/Makefile_CASP3 b/source/unres/src_CSA/Makefile_CASP3 deleted file mode 100644 index c9ff0be..0000000 --- a/source/unres/src_CSA/Makefile_CASP3 +++ /dev/null @@ -1,100 +0,0 @@ -CPPFLAGS = -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 -DMOMENT \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh - -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../../../bin/unres/CSA/unres_csa-CASP3_ifort_mpich-1.2.7p1.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o TMscore_subroutine.o minim_mult.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA/Makefile_GAB b/source/unres/src_CSA/Makefile_GAB deleted file mode 100644 index 44d2419..0000000 --- a/source/unres/src_CSA/Makefile_GAB +++ /dev/null @@ -1,99 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 -DPROCOR \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh - -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../../../bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o TMscore_subroutine.o minim_mult.o refsys.o - -unres: ${object} - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA/csa.f b/source/unres/src_CSA/csa.f deleted file mode 100644 index a5149f2..0000000 --- a/source/unres/src_CSA/csa.f +++ /dev/null @@ -1,366 +0,0 @@ - subroutine make_array - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.INTERACT' - include 'COMMON.CSA' - -ccccccccccccccccccccccccc -c Level-2: group -ccccccccccccccccccccccccc - - indg=0 - do k=1,numch -ccccccccccccccccccccccccccccccccccccccccc -! Groups the THETAs and the GAMMAs - do j=2,nres-1 - indg=indg+1 - if (j.lt.nres-1) then - ngroup(indg)=2 - else - ngroup(indg)=1 - endif - do i=1,ngroup(indg) - igroup(1,i,indg)=i - igroup(2,i,indg)=j - igroup(3,i,indg)=k - enddo - enddo -ccccccccccccccccccccccccccccccccccccccccc - enddo -! Groups the ALPHAs and the BETAs - do k=1,numch - do j=2,nres-1 - if(itype(j).ne.10) then - indg=indg+1 - ngroup(indg)=2 - do i=1,ngroup(indg) - igroup(1,i,indg)=i+2 - igroup(2,i,indg)=j - igroup(3,i,indg)=k - enddo - endif - enddo - enddo - - ntotgr=indg - write(iout,*) - write(iout,*) "# of groups: ",ntotgr - do i=1,ntotgr - write(iout,41) i,ngroup(i),((igroup(k,j,i),k=1,3),j=1,ngroup(i)) - enddo -! close(iout) - - 40 format(i3,3x,3i3) - 41 format(2i3,3x,6(3i3,2x)) - - return - end -ccccccccccccccccccccccccccccccccccccccccccccccccc -ccccccccccccccccccccccccccccccccccccccccccccccccc - subroutine make_ranvar(n,m,idum) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.BANK' -c al m=0 - print *,'HOHOHOHO Make_RanVar!!!!!',n,m - itrial=0 - do while(m.lt.n .and. itrial.le.10000) - itrial=itrial+1 - jeden=1 - call gen_rand_conf(jeden,*10) - call intout - m=m+1 - do j=2,nres-1 - dihang_in(1,j,1,m)=theta(j+1) - dihang_in(2,j,1,m)=phi(j+2) - dihang_in(3,j,1,m)=alph(j) - dihang_in(4,j,1,m)=omeg(j) - enddo - dihang_in(2,nres-1,1,m)=0.0d0 - goto 20 - 10 write (iout,*) 'Failed to generate conformation #',m+1, - & ' itrial=',itrial - 20 continue - enddo - print *,'Make_RanVar!!!!! m=',m,' itrial=',itrial - - return - end -ccccccccccccccccccccccccccccccccccccccccccccccccc -ccccccccccccccccccccccccccccccccccccccccccccccccc - subroutine make_ranvar_reg(n,idum) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.BANK' - include 'COMMON.GEO' - m=0 - print *,'HOHOHOHO Make_RanVar_reg!!!!!' - itrial=0 - do while(m.lt.n .and. itrial.le.10000) - itrial=itrial+1 - jeden=1 - call gen_rand_conf(jeden,*10) -! call intout - m=m+1 - do j=2,nres-1 - dihang_in(1,j,1,m)=theta(j+1) - dihang_in(2,j,1,m)=phi(j+2) - dihang_in(3,j,1,m)=alph(j) - dihang_in(4,j,1,m)=omeg(j) - if(m.le.n*0.1) then - dihang_in(1,j,1,m)=90.0*deg2rad - dihang_in(2,j,1,m)=50.0*deg2rad - endif - enddo - dihang_in(2,nres-1,1,m)=0.0d0 - goto 20 - 10 write (iout,*) 'Failed to generate conformation #',m+1, - & ' itrial=',itrial - 20 continue - enddo - print *,'Make_RanVar!!!!! m=',m,' itrial=',itrial - - return - end -ccccccccccccccccccccccccccccccccccccccccccccccccc -ccccccccccccccccccccccccccccccccccccccccccccccccc - subroutine from_pdb(n,idum) -c This subroutine stores the UNRES int variables generated from -c subroutine readpdb into the 1st conformation of in dihang_in. -c Subsequent n-1 conformations of dihang_in have identical values -c of theta and phi as the 1st conformation but random values for -c alph and omeg. -c The array cref (also generated from subroutine readpdb) is stored -c to crefjlee to be used for rmsd calculation in CSA, if necessary. - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.BANK' - include 'COMMON.GEO' - - m=1 - do j=2,nres-1 - dihang_in(1,j,1,m)=theta(j+1) - dihang_in(2,j,1,m)=phi(j+2) - dihang_in(3,j,1,m)=alph(j) - dihang_in(4,j,1,m)=omeg(j) - enddo - dihang_in(2,nres-1,1,k)=0.0d0 - - do m=2,n - do k=2,nres-1 - dihang_in(1,k,1,m)=dihang_in(1,k,1,1) - dihang_in(2,k,1,m)=dihang_in(2,k,1,1) - if(dabs(dihang_in(3,k,1,1)).gt.1.d-6) then - dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0 - dihang_in(3,k,1,m)=dihang_in(3,k,1,m)*deg2rad - endif - if(dabs(dihang_in(4,k,1,1)).gt.1.d-6) then - dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0 - dihang_in(4,k,1,m)=dihang_in(4,k,1,m)*deg2rad - endif - enddo - enddo - -c Store cref to crefjlee (they are in COMMON.CHAIN). - do k=1,2*nres - do kk=1,3 - crefjlee(kk,k)=cref(kk,k) - enddo - enddo - - open(icsa_native_int,file=csa_native_int,status="old") - do m=1,n - write(icsa_native_int,*) m,e - write(icsa_native_int,200) - & (dihang_in(1,k,1,m)*rad2deg,k=2,nres-1) - write(icsa_native_int,200) - & (dihang_in(2,k,1,m)*rad2deg,k=2,nres-2) - write(icsa_native_int,200) - & (dihang_in(3,k,1,m)*rad2deg,k=2,nres-1) - write(icsa_native_int,200) - & (dihang_in(4,k,1,m)*rad2deg,k=2,nres-1) - enddo - - do k=1,nres - write(icsa_native_int,200) (crefjlee(i,k),i=1,3) - enddo - close(icsa_native_int) - - 200 format (8f10.4) - - return - end -ccccccccccccccccccccccccccccccccccccccccccccccccc -ccccccccccccccccccccccccccccccccccccccccccccccccc - subroutine from_int(n,mm,idum) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.IOUNITS' - include 'COMMON.CHAIN' - include 'COMMON.VAR' - include 'COMMON.INTERACT' - include 'COMMON.BANK' - include 'COMMON.GEO' - include 'COMMON.CONTACTS' -#ifdef MOMENT - include 'COMMON.CONTACTS.MOMENT' -#endif - integer ilen - external ilen - logical fail - double precision energia(0:n_ene) - - open(icsa_native_int,file=csa_native_int,status="old") - read (icsa_native_int,*) - call read_angles(icsa_native_int,*10) - goto 11 - 10 write (iout,'(2a)') "CHUJ NASTAPIL - error in ", - & csa_native_int(:ilen(csa_native_int)) - 11 continue - call intout - do j=2,nres-1 - dihang_in(1,j,1,1)=theta(j+1) - dihang_in(2,j,1,1)=phi(j+2) - dihang_in(3,j,1,1)=alph(j) - dihang_in(4,j,1,1)=omeg(j) - enddo - dihang_in(2,nres-1,1,1)=0.0d0 - -c read(icsa_native_int,*) ind,e -c read(icsa_native_int,200) (dihang_in(1,k,1,1),k=2,nres-1) -c read(icsa_native_int,200) (dihang_in(2,k,1,1),k=2,nres-2) -c read(icsa_native_int,200) (dihang_in(3,k,1,1),k=2,nres-1) -c read(icsa_native_int,200) (dihang_in(4,k,1,1),k=2,nres-1) -c dihang_in(2,nres-1,1,1)=0.d0 - - maxsi=100 - maxcount_fail=100 - - do m=mm+2,n -c do k=2,nres-1 -c dihang_in(1,k,1,m)=dihang_in(1,k,1,1) -c dihang_in(2,k,1,m)=dihang_in(2,k,1,1) -c if(abs(dihang_in(3,k,1,1)).gt.1.d-3) then -c dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0 -c endif -c if(abs(dihang_in(4,k,1,1)).gt.1.d-3) then -c dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0 -c endif -c enddo -c call intout - fail=.true. - - icount_fail=0 - - DO WHILE (FAIL .AND. ICOUNT_FAIL .LE. MAXCOUNT_FAIL) - - do i=nnt,nct - if (itype(i).ne.10) then -cd print *,'i=',i,' itype=',itype(i),' theta=',theta(i+1) - fail=.true. - ii=0 - do while (fail .and. ii .le. maxsi) - call gen_side(itype(i),theta(i+1),alph(i),omeg(i),fail) - ii = ii+1 - enddo - endif - enddo - call chainbuild - call etotal(energia(0)) - fail = (energia(0).ge.1.0d20) - icount_fail=icount_fail+1 - - ENDDO - - if (icount_fail.gt.maxcount_fail) then - write (iout,*) - & 'Failed to generate non-overlaping near-native conf.', - & m - endif - - do j=2,nres-1 - dihang_in(1,j,1,m)=theta(j+1) - dihang_in(2,j,1,m)=phi(j+2) - dihang_in(3,j,1,m)=alph(j) - dihang_in(4,j,1,m)=omeg(j) - enddo - dihang_in(2,nres-1,1,m)=0.0d0 - enddo - -c do m=1,n -c write(icsa_native_int,*) m,e -c write(icsa_native_int,200) (dihang_in(1,k,1,m),k=2,nres-1) -c write(icsa_native_int,200) (dihang_in(2,k,1,m),k=2,nres-2) -c write(icsa_native_int,200) (dihang_in(3,k,1,m),k=2,nres-1) -c write(icsa_native_int,200) (dihang_in(4,k,1,m),k=2,nres-1) -c enddo -c close(icsa_native_int) - -c do m=mm+2,n -c do i=1,4 -c do j=2,nres-1 -c dihang_in(i,j,1,m)=dihang_in(i,j,1,m)*deg2rad -c enddo -c enddo -c enddo - - call dihang_to_c(dihang_in(1,1,1,1)) - -c Store c to cref (they are in COMMON.CHAIN). - do k=1,2*nres - do kk=1,3 - crefjlee(kk,k)=c(kk,k) - enddo - enddo - - call contact(.true.,ncont_ref,icont_ref,co) - -c do k=1,nres -c write(icsa_native_int,200) (crefjlee(i,k),i=1,3) -c enddo - close(icsa_native_int) - - 200 format (8f10.4) - - return - end -ccccccccccccccccccccccccccccccccccccccccccccccccc -ccccccccccccccccccccccccccccccccccccccccccccccccc - subroutine dihang_to_c(aarray) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CSA' - include 'COMMON.BANK' - include 'COMMON.CHAIN' - include 'COMMON.GEO' - include 'COMMON.VAR' - - dimension aarray(mxang,maxres,mxch) - -c do i=4,nres -c phi(i)=dihang_in(1,i-2,1,1) -c enddo - do i=2,nres-1 - theta(i+1)=aarray(1,i,1) - phi(i+2)=aarray(2,i,1) - alph(i)=aarray(3,i,1) - omeg(i)=aarray(4,i,1) - enddo - - call chainbuild - - return - end -ccccccccccccccccccccccccccccccccccccccccccccccccc -ccccccccccccccccccccccccccccccccccccccccccccccccc diff --git a/source/unres/src_CSA/parmread.F b/source/unres/src_CSA/parmread.F index 5a7b99f..0a99250 100644 --- a/source/unres/src_CSA/parmread.F +++ b/source/unres/src_CSA/parmread.F @@ -276,7 +276,7 @@ C enddo call flush(iout) endif - write (2,*) "Start reading THETA_PDB" +c write (2,*) "Start reading THETA_PDB" do i=1,ntyp read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2), & (bthet(j,i),j=1,2) diff --git a/source/unres/src_CSA/readrtns_csa.F b/source/unres/src_CSA/readrtns_csa.F index 77e744d..e88a67e 100644 --- a/source/unres/src_CSA/readrtns_csa.F +++ b/source/unres/src_CSA/readrtns_csa.F @@ -73,7 +73,7 @@ c include 'COMMON.THREAD' include 'COMMON.MCM' c include 'COMMON.MAP' include 'COMMON.HEADER' -c include 'COMMON.CSA' + include 'COMMON.CSA' include 'COMMON.CHAIN' c include 'COMMON.MUCA' c include 'COMMON.MD' diff --git a/source/unres/src_CSA_DiL/Makefile b/source/unres/src_CSA_DiL/Makefile index def0aff..8453cdd 120000 --- a/source/unres/src_CSA_DiL/Makefile +++ b/source/unres/src_CSA_DiL/Makefile @@ -1 +1 @@ -Makefile-DFA-NEWPARM.matrix \ No newline at end of file +Makefile_MPICH_ifort \ No newline at end of file diff --git a/source/unres/src_CSA_DiL/Makefile-DFA-NEWPARM.kias b/source/unres/src_CSA_DiL/Makefile-DFA-NEWPARM.kias deleted file mode 100644 index 1df87fb..0000000 --- a/source/unres/src_CSA_DiL/Makefile-DFA-NEWPARM.kias +++ /dev/null @@ -1,101 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel - -FC= ifort - -OPT = -O3 -ip -w -#OPT = -O0 - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../bin/unres_Tc_procor_new_em64_nh_hremd_021811_dfa_csa.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA_DiL/Makefile-DFA-NEWPARM.matrix b/source/unres/src_CSA_DiL/Makefile-DFA-NEWPARM.matrix deleted file mode 100644 index adcfcc0..0000000 --- a/source/unres/src_CSA_DiL/Makefile-DFA-NEWPARM.matrix +++ /dev/null @@ -1,108 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/ -#INSTALL_DIR = /opt/mpi/mvapich -#INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/ -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort -#FCL = ${INSTALL_DIR}/bin/mpif77 -#CC = cc - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -BIN = ../../../bin/unres/CSA/unres_dfa_csa-Yi.exe -#BIN = ../../../bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe -#LIBS = -L$(INSTALL_DIR)/lib -lmpich -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - -#all: unresCSA -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o TMscore_subroutine.o minim_mult.o - -#unresCSA: ${object} -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo - ${FC} ${FFLAGS} cinfo.f -# ${FCL} -static-libcxa ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA_DiL/Makefile-DFA-NEWPARM.piasek b/source/unres/src_CSA_DiL/Makefile-DFA-NEWPARM.piasek deleted file mode 100644 index 43cd300..0000000 --- a/source/unres/src_CSA_DiL/Makefile-DFA-NEWPARM.piasek +++ /dev/null @@ -1,108 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/ -#INSTALL_DIR = /opt/mpi/mvapich -INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/ -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort -#FCL = ${INSTALL_DIR}/bin/mpif77 -#CC = cc - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -BIN = ../../../bin/unres/CSA/unres_dfa_csa-Yi.exe -#BIN = ../../../bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe -#LIBS = -L$(INSTALL_DIR)/lib -lmpich -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - -#all: unresCSA -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o TMscore_subroutine.o minim_mult.o - -#unresCSA: ${object} -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo - ${FC} ${FFLAGS} cinfo.f -# ${FCL} -static-libcxa ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA_DiL/Makefile-DFA-OLDPARM.galera b/source/unres/src_CSA_DiL/Makefile-DFA-OLDPARM.galera deleted file mode 100644 index a56aeb6..0000000 --- a/source/unres/src_CSA_DiL/Makefile-DFA-OLDPARM.galera +++ /dev/null @@ -1,96 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/ -INSTALL_DIR = /opt/mpi/mvapich -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort -FCL = ${INSTALL_DIR}/bin/mpif77 -CC = cc - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_Tc_procor_new_em64_dfa_csa-4P.exe -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread -g -d2 -CA -CB - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o - -unresCSA: ${object} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FCL} -static-libcxa ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS} ${CPPFLAGS} dfa.F diff --git a/source/unres/src_CSA_DiL/Makefile-DFA-OLDPARM.gfortran b/source/unres/src_CSA_DiL/Makefile-DFA-OLDPARM.gfortran deleted file mode 100644 index 33e528a..0000000 --- a/source/unres/src_CSA_DiL/Makefile-DFA-OLDPARM.gfortran +++ /dev/null @@ -1,103 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DG77 -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -#INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel -INSTALL_DIR = /users/local/mpich2-1.3.1/ - - -FC= gfortran - -OPT = -O - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -I$(INSTALL_DIR)/include -FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -O -I$(INSTALL_DIR)/include -FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include - - -BIN = ../bin/unres_dfa_csa_4P_gfortran.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich -lmpl -lpthread - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA_DiL/Makefile-DFA-OLDPARM.kias b/source/unres/src_CSA_DiL/Makefile-DFA-OLDPARM.kias deleted file mode 100644 index 54502d9..0000000 --- a/source/unres/src_CSA_DiL/Makefile-DFA-OLDPARM.kias +++ /dev/null @@ -1,101 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel -#INSTALL_DIR =/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/ - -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../bin/unres_Tc_procor_050711_dfa_csa_4P_800.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA_DiL/Makefile-DFA-OLDPARM.piasek b/source/unres/src_CSA_DiL/Makefile-DFA-OLDPARM.piasek deleted file mode 100644 index e18df8f..0000000 --- a/source/unres/src_CSA_DiL/Makefile-DFA-OLDPARM.piasek +++ /dev/null @@ -1,102 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -#INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel -INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/ - -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../../../bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o TMscore_subroutine.o minim_mult.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA_DiL/Makefile-single_4P b/source/unres/src_CSA_DiL/Makefile-single_4P deleted file mode 100644 index b521426..0000000 --- a/source/unres/src_CSA_DiL/Makefile-single_4P +++ /dev/null @@ -1,91 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 -DPROCOR \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC - -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../../../bin/unres/CSA/unres_csa_ifort_single-1.2.7p1.exe -LIBS = - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o TMscore_subroutine.o minim_mult.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA_DiL/Makefile_4P b/source/unres/src_CSA_DiL/Makefile_4P deleted file mode 100644 index 915eec2..0000000 --- a/source/unres/src_CSA_DiL/Makefile_4P +++ /dev/null @@ -1,100 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 -DPROCOR \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh - -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../../../bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o TMscore_subroutine.o minim_mult.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA_DiL/Makefile_CASP3 b/source/unres/src_CSA_DiL/Makefile_CASP3 deleted file mode 100644 index c9ff0be..0000000 --- a/source/unres/src_CSA_DiL/Makefile_CASP3 +++ /dev/null @@ -1,100 +0,0 @@ -CPPFLAGS = -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \ - -DSPLITELE -DAMD64 -DLANG0 -DMOMENT \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh - -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGS3 = -c -w -O3 -mp -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../../../bin/unres/CSA/unres_csa-CASP3_ifort_mpich-1.2.7p1.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \ - matmult.o readrtns_csa.o parmread.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout_min.o readpdb.o \ - intcartderiv.o \ - MP.o printmat.o convert.o int_to_cart.o \ - dfa.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o prng_32.o contact.o gen_rand_conf.o \ - sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \ - distfit.o banach.o TMscore_subroutine.o minim_mult.o - -unres: ${object} -# cc -o compinfo compinfo.c -# ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -dfa.o : dfa.F - ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F - - - diff --git a/source/unres/src_CSA_DiL/cinfo.f b/source/unres/src_CSA_DiL/cinfo.f index e1c1dcb..6b96f41 100644 --- a/source/unres/src_CSA_DiL/cinfo.f +++ b/source/unres/src_CSA_DiL/cinfo.f @@ -1,8 +1,34 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 2 4 3232 +C 2 4 3233 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version CSA and DFA only' + write(iout,*)'Version 2.4 build 3233' + write(iout,*)'compiled Thu Nov 27 10:08:50 2014' + write(iout,*)'compiled by adam@mmka' + write(iout,*)'OS name: Linux ' + write(iout,*)'OS release: 3.2.0-72-generic ' + write(iout,*)'OS version:', + & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 ' + write(iout,*)'flags:' + write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' + write(iout,*)'FC= ifort' + write(iout,*)'OPT = -O3 -ip ' + write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include ' + write(iout,*)'FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/inclu...' + write(iout,*)'FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include ' + write(iout,*)'FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL...' + write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ' + write(iout,*)'ARCH = LINUX' + write(iout,*)'PP = /lib/cpp -P' + write(iout,*)'object = unres_csa.o arcos.o cartprint.o chainb...' + write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 ...' + write(iout,*)'GAB: BIN = ../../../bin/unres/CSA/unres_csa-DL_...' + write(iout,*)'LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich' + write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...' + write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/CSA/unres_csa-...' + write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DISNAN -DMP -DMPI...' + write(iout,*)'4P: BIN = ../../../bin/unres/CSA/unres_csa-DL_i...' + write(iout,*)'++++ End of compile info ++++' return end diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile deleted file mode 100644 index 0297edd..0000000 --- a/source/unres/src_MD-M/Makefile +++ /dev/null @@ -1,140 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR -DLANG0 \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -## -DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort - -OPT = -O3 -ip -w - -CFLAGS = -DSGI -c - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -BIN = ../../../bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich ../../lib/xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -g -d2 -CA -CB - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o permut.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o ssMD.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} -#${FC} ${OPT} -Wl,-M ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -permut.o : permut.F - ${FC} ${FFLAGS2} ${CPPFLAGS} permut.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c - -add.o: add.f - ${FC} ${FFLAGS2} add.f - -blas.o: blas.f - ${FC} ${FFLAGS2} blas.f - -eigen.o: eigen.f - ${FC} ${FFLAGS2} eigen.f diff --git a/source/unres/src_MD-M/Makefile-biosim b/source/unres/src_MD-M/Makefile-biosim deleted file mode 100644 index e8de82a..0000000 --- a/source/unres/src_MD-M/Makefile-biosim +++ /dev/null @@ -1,127 +0,0 @@ -#CPPFLAGS = -WF,-DOLD_GINV \ - -WF,-DUNRES -WF,-DMP -WF,-DMPI \ - -WF,-DSPLITELE -WF,-DISNAN \ - -WF,-DAIX -WF,-DLANG0 -WF,-DPROCOR -# -INSTALL_DIR = /opt/mpich-pgi -CC = cc -FC=mpif90 -PGI=/opt/pgi -#OPT = -fast -pc 64 -tp p6 \ -#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 -OPT = -fast - -OPT1 = -fast -#OPT = -C -g -#OPT1 = -C -g - -# -Mvect <---slows down -# -Minline=name:matmat2 <---false convergence - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGSE = ${FFLAGS} -FFLAGS2 = ${FFLAGS} - -BIN = /home/aliwo/UNRES/MD/bin/unres_MD_Tc-new-fg.exe -LIBS = ../src_Tc_cache/xdrf_new/libxdrf.a -#LIBS=-lmpichfsup -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DSPLITELE -DPROCOR -DOLD_GINV -DLANG0 -CFLAGS = -DLINUX -DPGI -c - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-M/Makefile-intrepid-with-tau b/source/unres/src_MD-M/Makefile-intrepid-with-tau deleted file mode 100644 index eae1cc5..0000000 --- a/source/unres/src_MD-M/Makefile-intrepid-with-tau +++ /dev/null @@ -1,154 +0,0 @@ -# -FC1=/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -FC=tau_f90.sh -OPT = -O3 -qarch=450 -qtune=450 -qfixed -#OPT = -O3 -qarch=450 -qtune=450 -qdebug=function_trace -qfixed -#OPT = -O -qarch=450 -qtune=450 -qfixed -#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ -#-Mprefetch=distance:8,nta - -#OPT = -O0 -C -g -qarch=450 -qtune=450 -qfixed -OPT1 = -O0 -g -qarch=450 -qtune=450 -qfixed -OPT2 = -O2 -qarch=450 -qtune=450 -qfixed -#OPT2 = -O2 -qarch=450 -qtune=450 -qdebug=function_trace -qfixed -#OPT2 = ${OPT} -OPTE = -O4 -qarch=450 -qtune=450 -qfixed -#OPTE = -O4 -qarch=450 -qtune=450 -qdebug=function_trace -qfixed -#OPTE=${OPT} - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = -c ${OPTE} -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_MD_Tc_procor-newparm-gnivpar-O4-test.exe -#LIBS = xdrf/libxdrf.a /home/liwo/UNRES/LIB/libmemmon.a -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI \ - -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0 - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new.o \ - energy_p_new-sep.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - ${CC} -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} --print-map ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o; /bin/rm *.pp.* - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS1} ${CPPFLAGS} rmdd.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} ${CPPFLAGS} eigen.f - -blas.o : blas.f - ${FC} ${FFLAGS1} ${CPPFLAGS} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} ${CPPFLAGS} add.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -compinfo: compinfo.o - ${CC} ${CFLAGS} compfinfo.c - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c - -prng_32.o: prng_32.F - ${FC} -qfixed -O0 prng_32.F - -prng.o: prng.f - ${FC1} ${FFLAGS} prng.f - -readrtns_CSA.o: readrtns_CSA.F - ${FC1} ${FFLAGS} ${CPPFLAGS} readrtns_CSA.F - -gen_rand_conf.o: gen_rand_conf.F - ${FC1} ${FFLAGS} ${CPPFLAGS} gen_rand_conf.F diff --git a/source/unres/src_MD-M/Makefile-matrix-intel b/source/unres/src_MD-M/Makefile-matrix-intel deleted file mode 100644 index c81649f..0000000 --- a/source/unres/src_MD-M/Makefile-matrix-intel +++ /dev/null @@ -1,124 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -## -DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/ -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -BIN = unres_Tc_procor_new_em64-fg.exe -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/libxdrf.a -g -d2 -CA -CB - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-M/Makefile-matrix3 b/source/unres/src_MD-M/Makefile-matrix3 deleted file mode 100644 index 3a50a21..0000000 --- a/source/unres/src_MD-M/Makefile-matrix3 +++ /dev/null @@ -1,141 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -## -DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -CFLAGS = -DSGI -c - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -#FFLAGS = -c -C -g -I$(INSTALL_DIR)/include -#FFLAGS1 = -c -g -I$(INSTALL_DIR)/include -#FFLAGS2 = -c -C -g -I$(INSTALL_DIR)/include -#FFLAGSE = -c -C -g -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_Tc_procor_em64-D-finegrain.exe -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/libxdrf.a -g -d2 -CA -CB - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -eigen.o : eigen.f - ${FC} ${FFLAGS} eigen.f - -blas.o : blas.f - ${FC} ${FFLAGS} blas.f - -add.o : add.f - ${FC} ${FFLAGS} add.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-M/Makefile-matrix3-oldparm b/source/unres/src_MD-M/Makefile-matrix3-oldparm deleted file mode 100644 index 9096f63..0000000 --- a/source/unres/src_MD-M/Makefile-matrix3-oldparm +++ /dev/null @@ -1,127 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR -DLANG0 \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -## -DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort - -OPT = -O3 -ip -w - -CFLAGS = -DSGI -c - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_Tc_procor_oldparm_em64-D-finegrain.exe -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/libxdrf.a -g -d2 -CA -CB - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} -Wl,-M ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-M/Makefile-oldparm b/source/unres/src_MD-M/Makefile-oldparm deleted file mode 100644 index bf12898..0000000 --- a/source/unres/src_MD-M/Makefile-oldparm +++ /dev/null @@ -1,130 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -## -DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/ -INSTALL_DIR = /opt/mpi/mvapich -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort -FCL = ${INSTALL_DIR}/bin/mpif77 - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -BIN = unres_Tc_procor_new_em64-oldparm.exe -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread xdrf_em64/libxdrf.a -g -d2 -CA -CB - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -objectCSA = unres_CSA.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o energy_p_new.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split.o \ - q_measure3.o econstr_local.o gnmr1.o check_sc_map.o check_bond.o - -unresCSA: ${objectCSA} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FCL} -static-libcxa ${OPT} ${objectCSA} cinfo.o ${LIBS} -o ${BIN} - mv ${BIN} ../bin - -clean: - /bin/rm *.o - /bin/rm *.il - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -readrtns_CSA.o : readrtns_CSA.F - ${FC} ${FFLAGS1} ${CPPFLAGS} readrtns_CSA.F - -MREMD.o : MREMD.F - ${FC} ${FFLAGS1} ${CPPFLAGS} MREMD.F - diff --git a/source/unres/src_MD-M/Makefile-rstconv b/source/unres/src_MD-M/Makefile-rstconv deleted file mode 100644 index 58d5e5f..0000000 --- a/source/unres/src_MD-M/Makefile-rstconv +++ /dev/null @@ -1,40 +0,0 @@ -# -FC= ifort -FCL = ${INSTALL_DIR}/bin/mpif77 -CC = cc - -CFLAGS = -c -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = -c ${OPTE} -I$(INSTALL_DIR)/include - -BIN = ../bin/restbin2asc -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC - -ARCH = LINUX -PP = /lib/cpp -P - - -all: restbin2asc - -obj: ${object} - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = restbin2asc.o - -restbin2asc: ${object} - ${FC} ${OPT} ${object} ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o diff --git a/source/unres/src_MD-M/Makefile-tau-temp b/source/unres/src_MD-M/Makefile-tau-temp deleted file mode 100644 index 6fd84a8..0000000 --- a/source/unres/src_MD-M/Makefile-tau-temp +++ /dev/null @@ -1,148 +0,0 @@ -# -#include TAU_MAKEFILE ${TAU_ROOT_DIR}/xt3/lib/Makefile.tau-mpi-pdt-pgi -TAU_MAKEFILE=/usr/local/packages/TAU-2.17/tau-2.17/xt3/lib/Makefile.tau-mpi-pdt-pgi -FC=tau_f90.sh -OPT = -fast -pc 64 -tp p6 -#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ -#-Mprefetch=distance:8,nta - -OPT1 = -fast -pc 64 -tp p6 -OPT2 = -fast -pc 64 -tp p6 -OPTE = -fast -pc 64 -tp p6 - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = -c ${OPTE} -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_MD_Tc_procor-newparm-gnivpar-tau.exe -#LIBS = xdrf/libxdrf.a /home/liwo/UNRES/LIB/libmemmon.a -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -DAIX -DISNAN -DUNRES -DMP -DMPI -DPGI \ - -DSPLITELE -DPROCOR -DAMD64 -DLANG0 - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new.o \ - energy_p_new-sep.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - ${CC} -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o; /bin/rm *.pp.* - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS1} ${CPPFLAGS} rmdd.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} ${CPPFLAGS} eigen.f - -blas.o : blas.f - ${FC} ${FFLAGS1} ${CPPFLAGS} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} ${CPPFLAGS} add.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -compinfo: compinfo.o - ${CC} ${CFLAGS} compfinfo.c - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c - -prng_32.o: prng_32.F - ${FC} -qfixed -O0 prng_32.F - -prng.o: prng.f - ${FC} ${FFLAGS} prng.f - -readrtns_CSA.o: readrtns_CSA.F - ${FC} ${FFLAGS} ${CPPFLAGS} readrtns_CSA.F - -gen_rand_conf.o: gen_rand_conf.F - ${FC} ${FFLAGS} ${CPPFLAGS} gen_rand_conf.F diff --git a/source/unres/src_MD-M/Makefile.tau-mpi-f77-pdt b/source/unres/src_MD-M/Makefile.tau-mpi-f77-pdt deleted file mode 100644 index c8dc5fe..0000000 --- a/source/unres/src_MD-M/Makefile.tau-mpi-f77-pdt +++ /dev/null @@ -1,860 +0,0 @@ -#**************************************************************************** -#* TAU Portable Profiling Package ** -#* http://www.cs.uoregon.edu/research/tau ** -#**************************************************************************** -#* Copyright 1997-2002 ** -#* Department of Computer and Information Science, University of Oregon ** -#* Advanced Computing Laboratory, Los Alamos National Laboratory ** -#**************************************************************************** -####################################################################### -## pC++/Sage++ Copyright (C) 1993,1995 ## -## Indiana University University of Oregon University of Rennes ## -####################################################################### - -####################################################################### -# This is a sample Makefile that contains the Profiling and Tracing -# options. Makefiles of other applications and libraries (not included -# in this distribution) should include this Makefile. -# It defines the following variables that should be added to CFLAGS -# TAU_INCLUDE - Include path for tau headers -# TAU_DEFS - Defines that are needed for tracing and profiling only. -# And for linking add to LIBS -# TAU_LIBS - TAU Tracing and Profiling library libprof.a -# -# When the user needs to turn off tracing and profiling and run the -# application without any runtime overhead of instrumentation, simply -# remove TAUDEFS and TAULIBS from CFLAGS and LIBS respectively but keep -# TAUINC. -####################################################################### - -########### Automatically modified by the configure script ############ -CONFIG_ARCH=bgp -TAU_ARCH=bgp -CONFIG_CC=bgxlc_r -CONFIG_CXX=bgxlC_r -TAU_CC_FE=$(CONFIG_CC) -TAU_CXX_FE=$(CONFIG_CXX) - -# Front end C/C++ Compilers -#BGL#TAU_CC_FE=xlc #ENDIF# -#BGL#TAU_CXX_FE=xlC #ENDIF# -TAU_CC_FE=xlc #ENDIF##BGP# -TAU_CXX_FE=xlC #ENDIF##BGP# -#CATAMOUNT#TAU_CC_FE=gcc #ENDIF# -#CATAMOUNT#TAU_CXX_FE=g++ #ENDIF# -#SC_GFORTRAN#TAU_CC_FE=gcc #ENDIF# -#SC_GFORTRAN#TAU_CXX_FE=g++ #ENDIF# -#SC_PATHSCALE#TAU_CC_FE=gcc #ENDIF# -#SC_PATHSCALE#TAU_CXX_FE=g++ #ENDIF# - -PCXX_OPT=-g -USER_OPT= -EXTRADIR=/opt/ibmcmp/xlf/bg/11.1/bin/.. -EXTRADIRCXX=/opt/ibmcmp/vacpp/bg/9.0/bin/.. -TAUROOT=/soft/apps/tau/tau_latest -TULIPDIR= -TAUEXTRASHLIBOPTS= -TAUGCCLIBOPTS= -TAUGCCLIBDIR= -TAUGFORTRANLIBDIR= -PCLDIR= -PAPIDIR= -PAPISUBDIR= -CHARMDIR= -PDTDIR=/soft/apps/tau/pdtoolkit-3.12 -PDTCOMPDIR= -DYNINSTDIR= -JDKDIR= -SLOG2DIR= -OPARIDIR= -TAU_OPARI_TOOL= -EPILOGDIR= -EPILOGBINDIR= -EPILOGINCDIR= -EPILOGLIBDIR= -EPILOGEXTRALINKCMD= -VAMPIRTRACEDIR= -KTAU_INCDIR= -KTAU_INCUSERDIR= -KTAU_LIB= -KTAU_KALLSYMS_PATH= -PYTHON_INCDIR= -PYTHON_LIBDIR= -PERFINCDIR= -PERFLIBDIR= -PERFLIBRARY= -TAU_SHMEM_INC= -TAU_SHMEM_LIB= -TAU_CONFIG=-mpi-pdt -TAU_MPI_INC=-I/bgsys/drivers/ppcfloor/comm/include -TAU_MPI_LIB=-L/soft/apps/tau/tau_latest/bgp/lib -lTauMpi$(TAU_CONFIG) -L/bgsys/drivers/ppcfloor/comm/lib -TAU_MPI_FLIB=-lfmpich.cnk -L/soft/apps/tau/tau_latest/bgp/lib -lTauMpi$(TAU_CONFIG) -L/bgsys/drivers/ppcfloor/comm/lib -TAU_MPILIB_DIR=/bgsys/drivers/ppcfloor/comm/lib -TAU_MPI_NOWRAP_LIB= -L/bgsys/drivers/ppcfloor/comm/lib -TAU_MPI_NOWRAP_FLIB=-lfmpich.cnk -L/bgsys/drivers/ppcfloor/comm/lib -FULL_CXX=mpixlcxx_r -FULL_CC=mpixlc_r -TAU_PREFIX_INSTALL_DIR=/soft/apps/tau/tau_latest - -TAU_BIN_DIR=$(TAU_PREFIX_INSTALL_DIR)/$(CONFIG_ARCH)/bin -TAU_INC_DIR=$(TAU_PREFIX_INSTALL_DIR)/include -TAU_LIB_DIR=$(TAU_PREFIX_INSTALL_DIR)/$(CONFIG_ARCH)/lib - -####################################################################### - -#OPARI#TAU_OPARI_TOOL=$(TAU_BIN_DIR)/opari #ENDIF# -#ENABLE64BIT#ABI = -64 #ENDIF# -#ENABLEN32BIT#ABI = -n32 #ENDIF# -#ENABLE32BIT#ABI = -32 #ENDIF# - -####################################################################### -#SP1#IBM_XLC_ABI = -q32 #ENDIF# -#SP1#IBM_GNU_ABI = -maix32 #ENDIF# -#IBM64#IBM_XLC_ABI = -q64 #ENDIF# -#IBM64#IBM_GNU_ABI = -maix64 #ENDIF# -#IBM64LINUX#IBM_XLC_ABI = -q64 #ENDIF# -#IBM64LINUX#IBM_GNU_ABI = -m64 #ENDIF# -#SUNX86_64#SUN_GNU_ABI = -m64 #ENDIF# -#SUNX86_64#SUN_CC_ABI = -xarch=amd64 #ENDIF# -#MIPS32LINUX#SC_GNU_ABI = -mabi=n32 #ENDIF# -#MIPS32LINUX#SC_PATH_ABI = -n32 #ENDIF# -#MIPS64LINUX#SC_GNU_ABI = -mabi=64 #ENDIF# -#MIPS64LINUX#SC_PATH_ABI = -64 #ENDIF# -#GNU#SC_ABI = $(SC_GNU_ABI) #ENDIF# -#USE_PATHCC#SC_ABI = $(SC_PATH_ABI) #ENDIF# -#MIPS32#ABI = $(SC_ABI) #ENDIF# -#MIPS64#ABI = $(SC_ABI) #ENDIF# - -IBM_ABI = $(IBM_XLC_ABI) #ENDIF##USE_IBMXLC# -#GNU#IBM_ABI = $(IBM_GNU_ABI) #ENDIF# -#SP1# ABI = $(IBM_ABI) #ENDIF# -#PPC64# ABI = $(IBM_ABI) #ENDIF# -#SOLARIS64#SUN_GNU_ABI = -mcpu=v9 -m64 #ENDIF# -#SOLARIS64#SUN_CC_ABI = -xarch=v9 -xcode=pic32 #ENDIF# -#SOL2CC#SUN_ABI = $(SUN_CC_ABI) #ENDIF# -#GNU#SUN_ABI = $(SUN_GNU_ABI) #ENDIF# -#SOL2#ABI = $(SUN_ABI) #ENDIF# -#SUNX86_64#ABI = $(SUN_ABI) #ENDIF# -#FORCEIA32#ABI = -m32#ENDIF# -####################################################################### -F90_ABI = $(ABI) -#IBM64_FORTRAN#F90_ABI = -q64 #ENDIF# -####################################################################### - -############# Standard Defines ############## -TAU_CC = $(CONFIG_CC) $(ABI) $(ISA) -TAU_CXX = $(CONFIG_CXX) $(ABI) $(ISA) $(USER_OPT) -TAU_RUN_CC = $(FULL_CC) $(ABI) $(ISA) -TAU_RUN_CXX = $(FULL_CXX) $(ABI) $(ISA) -TAU_INSTALL = /bin/cp -TAU_SHELL = /bin/sh -LSX = .a -############################################# -# JAVA DEFAULT ARCH -############################################# -JDKARCH = linux -#COMPAQ_ALPHA#JDKARCH = alpha #ENDIF# -#SOL2#JDKARCH = solaris #ENDIF# -#SGIMP#JDKARCH = irix #ENDIF# -#SP1#JDKARCH = aix #ENDIF# -#T3E#JDKARCH = cray #ENDIF# -############################################# -# JAVA OBJECTS -############################################# -#JAVA#TAU_JAVA_O = TauJava.o TauJAPI.o #ENDIF# -#JAVA#TAUJAPI = Profile.class #ENDIF# - - -############################################# -# OpenMP OBJECTS -############################################# -#OPENMP#OPENMP_O = OpenMPLayer.o #ENDIF# - -############################################# -# Opari OBJECTS -############################################# -#OPARI#OPARI_O = TauOpari.o #ENDIF# -#KOJAKOPARI#OPARI_O = TauKojakOpari.o #ENDIF# -#EPILOG#OPARI_O = #ENDIF# -#VAMPIRTRACE#OPARI_O = #ENDIF# -#GNU#OPARI_O = #ENDIF# - -############################################# -# CallPath OBJECTS -############################################# -#PROFILECALLPATH#CALLPATH_O = TauCallPath.o #ENDIF# -#PROFILEPARAM#PARAM_O = ProfileParam.o #ENDIF# - -############################################# -# Python Binding OBJECTS -############################################# -#PYTHON#PYTHON_O = PyGroups.o PyExceptions.o PyDatabase.o PyBindings.o PyTimer.o PyTau.o #ENDIF# - -############################################# -# DYNINST DEFAULT ARCH -############################################# -DYNINST_PLATFORM = $(PLATFORM) - - -#PCL##include $(TAU_INC_DIR)/makefiles/PCLMakefile.stub #ENDIF# - -############# OpenMP Fortran Option ######## -#OPENMP#TAU_F90_OPT = -mp #ENDIF# -#SOL2CC_OPENMP#TAU_F90_OPT = -xopenmp #ENDIF# -#SUNCC_OPENMP#TAU_F90_OPT = -xopenmp=parallel #ENDIF# -#COMPAQCXX_OPENMP#TAU_F90_OPT = -omp #ENDIF# -#IBMXLC_OPENMP#TAU_F90_OPT = -qsmp=omp #ENDIF# -#GUIDE#TAU_F90_OPT = #ENDIF# -#PGIOPENMP#TAU_F90_OPT = -mp #ENDIF# -#INTELOPENMP#TAU_F90_OPT = -openmp #ENDIF# -#HITACHI_OPENMP#TAU_F90_OPT = #ENDIF# - -TAU_R =_r #ENDIF##THREADSAFE_COMPILERS# - -############# Fortran Compiler ############# -#GNU_FORTRAN#TAU_F90 = g77 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#GNU_GFORTRAN#TAU_F90 = gfortran $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#G95_FORTRAN#TAU_F90 = g95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#SC_GFORTRAN#TAU_F90 = scgfortran $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#SGI_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -TAU_F90 = xlf77$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF##IBM_FORTRAN# -TAU_F90 = mpixlf77$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF##BGP# -#BGL#TAU_F90 = blrts_xlf90$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#IBM64_FORTRAN#TAU_F90 = xlf90$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#IBMXLFAPPLE#TAU_F90 = xlf90$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#CRAY_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#CRAY_X1_FORTRAN#TAU_F90 = ftn $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#PGI_FORTRAN#TAU_F90 = pgf90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#CRAYCNL#TAU_F90 = ftn $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#PGI_CATAMOUNT#TAU_F90 = qk-pgf90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#ABSOFT_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#LAHEY_FORTRAN#TAU_F90 = lf95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#LAHEY64_FORTRAN#TAU_F90 = lf95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#NAGWARE_FORTRAN#TAU_F90 = f95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#FUJITSU_FORTRAN#TAU_F90 = F90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#FUJITSU_SOLARIS#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#SUN_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#COMPAQ_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#KAI_FORTRAN#TAU_F90 = guidef90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#HP_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#HITACHI_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#INTEL_FORTRAN#TAU_F90 = efc $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#INTEL32_FORTRAN#TAU_F90 = ifc $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#INTELIFORT#TAU_F90 = ifort $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#PATHSCALE_FORTRAN#TAU_F90 = pathf90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#SC_PATHSCALE#TAU_F90 = scpathf95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#OPEN64ORC_FORTRAN#TAU_F90 = orf90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#NEC_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# - - -############# Portable F90 Options ############# -#IBM64_FORTRAN#TAU_F90_FIXED = -qfixed #ENDIF# -TAU_F90_FIXED = -qfixed #ENDIF##IBM_FORTRAN# -TAU_F90_SUFFIX = -qsuffix=f=f90 #ENDIF##IBM_FORTRAN# -#IBMXLFAPPLE#TAU_F90_FIXED = -qfixed #ENDIF# -#IBMXLFAPPLE#TAU_F90_SUFFIX = -qsuffix=f=f90 #ENDIF# -#IBM64_FORTRAN#TAU_F90_SUFFIX = -qsuffix=f=f90 #ENDIF# - -############# Profiling Options ############# -PROFILEOPT1 = -DPROFILING_ON #ENDIF##PROFILE# -#PCL#PROFILEOPT3 = -DTAU_PCL -I$(PCLDIR)/include #ENDIF# -#PAPI#PROFILEOPT3 = -DTAU_PAPI -I$(PAPIDIR)/src -I$(PAPIDIR)/include #ENDIF# -#PCL#PCL_O = PclLayer.o #ENDIF# -#PAPI#PAPI_O = PapiLayer.o #ENDIF# -#MULTIPLECOUNTERS#MULT_O = MultipleCounters.o #ENDIF# -#PROFILECALLS#PROFILEOPT4 = -DPROFILE_CALLS #ENDIF# -#PROFILESTATS#PROFILEOPT5 = -DPROFILE_STATS #ENDIF# -#DEBUGPROF#PROFILEOPT6 = -DDEBUG_PROF #ENDIF# -PROFILEOPT7 = -DTAU_STDCXXLIB #ENDIF##STDCXXLIB# -#CRAYX1CC#PROFILEOPT7 = #ENDIF# -#CRAYCC#PROFILEOPT7 = #ENDIF# -#INTELTFLOP#PROFILEOPT8 = -DPOOMA_TFLOP #ENDIF# -#NORTTI#PROFILEOPT9 = -DNO_RTTI #ENDIF# -#RTTI#PROFILEOPT9 = -DRTTI #ENDIF# -#GNU#PROFILEOPT10 = -DTAU_GNU -DTAU_DOT_H_LESS_HEADERS -fPIC #ENDIF# -#APPLECXX#PROFILEOPT10 = -DTAU_GNU -DTAU_DOT_H_LESS_HEADERS -fPIC #ENDIF# -#SOL2CC#PROFILEOPT10 = -DTAU_SOL2CC -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#SUNCC#PROFILEOPT10 = -DTAU_SOL2CC -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#USE_PATHCC#PROFILEOPT10 = -DTAU_DOT_H_LESS_HEADERS -fPIC -DTAU_PATHSCALE #ENDIF# -#OPEN64ORC#PROFILEOPT10 = -DTAU_DOT_H_LESS_HEADERS -DTAU_OPEN64ORC -fpic #ENDIF# -#CALLSTACK#PROFILEOPT11 = -DPROFILE_CALLSTACK #ENDIF# -#PGI1.7#PROFILEOPT12 = -DPGI #ENDIF# -#CRAYKAI#PROFILEOPT12 = -DCRAYKAI #ENDIF# -#HP_FORTRAN#PROFILEOPT12 = -DHP_FORTRAN #ENDIF# -#CRAYCC#PROFILEOPT13 = -h instantiate=used -DCRAYCC -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#CRAYX1CC#PROFILEOPT13 = -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#SGICC#TAU_CXX = $(CONFIG_CXX) $(ABI) $(ISA) $(USER_OPT) -LANG:std #ENDIF# -#INTELCXXLIBICC#TAU_CXX = $(CONFIG_CXX) $(ABI) $(ISA) $(USER_OPT) -cxxlib-icc #ENDIF# -#PTHREAD_AVAILABLE#PROFILEOPT15 = -DPTHREADS #ENDIF# -#COMPAQCXX_PTHREAD#PROFILEOPT15 = -DPTHREADS -pthread #ENDIF# -#TAU_SPROC#PROFILEOPT15 = -DTAU_SPROC #ENDIF# -#TAU_PAPI_THREADS#PROFILEOPT15 = -DTAU_PAPI_THREADS #ENDIF# -#TULIPTHREADS#PROFILEOPT16 = -DTULIPTHREADS #ENDIF# -#TRACE#TRACEOPT = -DTRACING_ON #ENDIF# -#TRACE#EVENTS_O = Tracer.o #ENDIF# -#KTAU#KTAU_O = TauKtau.o KtauProfiler.o KtauSymbols.o #ENDIF# -#KTAU_MERGE#KTAU_MERGE_O = KtauFuncInfo.o KtauMergeInfo.o ktau_syscall.o #ENDIF# -#KTAU_SHCTR#KTAU_SHCTR_O = KtauCounters.o #ENDIF# -#MPITRACE#TRACEOPT = -DTAU_MPITRACE -DTRACING_ON #ENDIF# -#MPITRACE#EVENTS_O = Tracer.o #ENDIF# -#MUSE#MUSE_O = TauMuse.o TauMuseFilters.o TauMuseHandlers.o TauMusePackages.o #ENDIF# -#MUSE_EVENT#MUSE_O = TauMuse.o TauMuseFilters.o TauMuseHandlers.o TauMusePackages.o #ENDIF# -#MUSE_MULTIPLE#MUSE_O = TauMuse.o TauMuseFilters.o TauMuseHandlers.o TauMusePackages.o #ENDIF# -#COMPENSATE#COMPENSATE_O = TauCompensate.o #ENDIF# -#PTHREAD_AVAILABLE#THR_O = PthreadLayer.o #ENDIF# -#TAU_PAPI_THREADS#THR_O = PapiThreadLayer.o #ENDIF# -#TAU_SPROC#THR_O = SprocLayer.o #ENDIF# -#JAVA#THR_O = JavaThreadLayer.o #ENDIF# -#TULIPTHREADS#THR_O = TulipThreadLayer.o #ENDIF# -#LINUXTIMERS#PLATFORM_O = TauLinuxTimers.o #ENDIF# -#TULIPTHREADS#PROFILEOPT17 = -I$(TULIPDIR)/include -I$(TULIPDIR)/Tuliplib #ENDIF# -#SMARTS#PROFILEOPT17 = -I$(TULIPDIR)/include -I$(TULIPDIR)/lib -I$(TULIPDIR)/machine-specific/$(HOSTTYPE) #ENDIF# -#SMARTS#PROFILEOPT18 = -DSMARTS #ENDIF# -#KAI#PROFILEOPT19 = -DKAI -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#USE_DECCXX#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#SGICC#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#USE_INTELCXX#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS -fPIC #ENDIF# -#USE_NECCXX#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#PGI#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS -fPIC #ENDIF# -#ACC#PROFILEOPT19 = -AA +z -DTAU_DOT_H_LESS_HEADERS -DTAU_HPUX #ENDIF# -#FUJITSU#PROFILEOPT19 = -DFUJITSU -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#KAINOEX#PROFILEOPT20 = --no_exceptions #ENDIF# -#SGICCNOEX#PROFILEOPT20 = -LANG:exceptions=off #ENDIF# -#HPGNU#PROFILEOPT21 = -fPIC #ENDIF# -#HITACHI#PROFILEOPT21 = -DTAU_HITACHI #ENDIF# -#SP1#PROFILEOPT21 = -D_POSIX_SOURCE -DTAU_AIX #ENDIF# -#PPC64#TAU_PIC_PROFILEOPT21 = -qpic=large #ENDIF# -#BGL#TAU_PIC_PROFILEOPT21 = #ENDIF# -PROFILEOPT21 = -DTAU_DOT_H_LESS_HEADERS -DTAU_XLC $(TAU_PIC_PROFILEOPT21) #ENDIF##USE_IBMXLC# -#IBMXLCAPPLE#PROFILEOPT21 = -DTAU_DOT_H_LESS_HEADERS -DTAU_XLC -DTAU_APPLE_XLC #ENDIF# -#PCLPTHREAD#PROFILEOPT22 = -DPCL_MUTEX_LOCK #ENDIF# -#JAVA#PROFILEOPT23 = -DJAVA #ENDIF# -#MONITOR#PROFILEOPT24 = -DMONITORING_ON #ENDIF# -#JAVA#PROFILEOPT25 = -I$(JDKDIR)/include -I$(JDKDIR)/include/$(JDKARCH) #ENDIF# -PROFILEOPT26 = -DTAU_MPI #ENDIF##MPI# -PROFILEOPT26 = -DTAU_MPI -DTAU_MPI_THREADED #ENDIF##MPI_THREADED# -#OPENMP#PROFILEOPT27 = -mp -DTAU_OPENMP#ENDIF# -#GNU#PROFILEOPT27 = #ENDIF# -#SOL2CC_OPENMP#PROFILEOPT27 = -xopenmp -DTAU_OPENMP#ENDIF# -#SUNCC_OPENMP#PROFILEOPT27 = -xopenmp=parallel -DTAU_OPENMP#ENDIF# -#SUNCC_OPENMP#PROFILEOPT27 = -xopenmp=parallel -DTAU_OPENMP#ENDIF# -#HITACHI_OPENMP#PROFILEOPT27 = -DTAU_OPENMP#ENDIF# -#COMPAQCXX_OPENMP#PROFILEOPT27 = -omp -DTAU_OPENMP#ENDIF# -#IBMXLC_OPENMP#PROFILEOPT27 = -qsmp=omp -DTAU_OPENMP #ENDIF# -#OPEN64_OPENMP#PROFILEOPT27 = -mp -DTAU_OPENMP #ENDIF# -#GUIDE#PROFILEOPT27 = -DTAU_OPENMP #ENDIF# -#PGIOPENMP#PROFILEOPT27 = -mp -D_OPENMP -DTAU_OPENMP -U_RWSTD_MULTI_THREAD -U_REENTRANT #ENDIF# -#INTELOPENMP#PROFILEOPT27 = -openmp -DTAU_OPENMP #ENDIF# -#GNUOPENMP#PROFILEOPT27 = -fopenmp -DTAU_OPENMP #ENDIF# -#OPARI#PROFILEOPT28 = -I$(OPARIDIR)/lib -I$(OPARIDIR)/include #ENDIF# -#OPARI_REGION#PROFILEOPT28 = -DTAU_OPARI_REGION -I$(OPARIDIR)/lib -I$(OPARIDIR)/include #ENDIF# -#OPARI_CONSTRUCT#PROFILEOPT28 = -DTAU_OPARI_CONSTRUCT -I$(OPARIDIR)/lib -I$(OPARIDIR)/include #ENDIF# -#MULTIPLECOUNTERS#PROFILEOPT29 = -DTAU_MULTIPLE_COUNTERS #ENDIF# -#SGITIMERS#PROFILEOPT30 = -DSGI_TIMERS #ENDIF# -#BGLTIMERS#PROFILEOPT30 = -DBGL_TIMERS -I/bgl/BlueLight/ppcfloor/bglsys/include #ENDIF# -#BGPTIMERS#PROFILEOPT30 = -DBGP_TIMERS -I/bgsys/drivers/ppcfloor/arch/include/common -I/bgsys/drivers/ppcfloor/arch/include -I/bgsys/drivers/ppcfloor/arch/include/spi #ENDIF# -#CRAYTIMERS#PROFILEOPT30 = -DCRAY_TIMERS #ENDIF# -#LINUXTIMERS#PROFILEOPT31 = -DTAU_LINUX_TIMERS #ENDIF# -#ALPHATIMERS#PROFILEOPT31 = -DTAU_ALPHA_TIMERS #ENDIF# -#CPUTIME#PROFILEOPT32 = -DCPU_TIME #ENDIF# -#PAPIWALLCLOCK#PROFILEOPT33 = -DTAU_PAPI_WALLCLOCKTIME #ENDIF# -#PAPIVIRTUAL#PROFILEOPT34 = -DTAU_PAPI_VIRTUAL #ENDIF# -#SGICOUNTERS#PROFILEOPT35 = -DSGI_HW_COUNTERS #ENDIF# -#EPILOG#PROFILEOPT36 = -DTAU_EPILOG -I$(EPILOGINCDIR) #ENDIF# -#SCALASCA#PROFILEOPT36 = -DTAU_SCALASCA -DTAU_EPILOG -I$(EPILOGINCDIR) #ENDIF# -#VAMPIRTRACEINTS#TAU_VAMPIRTRACEOPTS = -DTAU_64BITTYPES_NEEDED -DHAVE_INTTYPES_H #ENDIF# -#VAMPIRTRACE#PROFILEOPT36 = -DTAU_VAMPIRTRACE -I$(VAMPIRTRACEDIR)/vtlib -I$(VAMPIRTRACEDIR)/include $(TAU_VAMPIRTRACEOPTS)#ENDIF# -#PROFILECALLPATH#PROFILEOPT36 = -DTAU_CALLPATH #ENDIF# -#PROFILEPHASE#PROFILEOPT36 = -DTAU_CALLPATH -DTAU_PROFILEPHASE#ENDIF# -#PYTHON#PROFILEOPT37 = -I$(PYTHON_INCDIR) #ENDIF# -#NOCOMM#PROFILEOPT38 = -DTAU_NOCOMM #ENDIF# -#MUSE#PROFILEOPT39 = -DTAU_MUSE #ENDIF# -#SETNODE0#PROFILEOPT40 = -DTAU_SETNODE0 #ENDIF# -#COMPENSATE#PROFILEOPT41 = -DTAU_COMPENSATE #ENDIF# -#MUSE_EVENT#PROFILEOPT42 = -DTAU_MUSE_EVENT #ENDIF# -#MUSE_MULTIPLE#PROFILEOPT43 = -DTAU_MUSE_MULTIPLE #ENDIF# -#DYNINST41##PROFILEOPT44 = -DTAU_DYNINST41BUGFIX #ENDIF# -# DyninstAPI v4.2.1 fixes the bug, so we don't need OPT44 anymore -#PROFILEMEMORY#PROFILEOPT45 = -DTAU_PROFILEMEMORY #ENDIF# -PROFILEOPT46 = -DTAU_MPIGREQUEST #ENDIF##MPIGREQUEST# -#MPIOREQUEST#PROFILEOPT47 = -DTAU_MPIOREQUEST #ENDIF# -PROFILEOPT48 = -DTAU_MPIDATAREP #ENDIF##MPIDATAREP# -PROFILEOPT49 = -DTAU_MPIERRHANDLER #ENDIF##MPIERRHANDLER# -#CATAMOUNT#PROFILEOPT50 = -DTAU_CATAMOUNT #ENDIF# -#MPICONSTCHAR#PROFILEOPT51 = -DTAU_MPICONSTCHAR #ENDIF# -PROFILEOPT52 = -DTAU_MPIATTRFUNCTION #ENDIF##MPIATTR# -PROFILEOPT53 = -DTAU_MPITYPEEX #ENDIF##MPITYPEEX# -PROFILEOPT54 = -DTAU_MPIADDERROR #ENDIF##MPIADDERROR# -#MPINEEDSTATUSCONV#PROFILEOPT55 = -DTAU_MPI_NEEDS_STATUS #ENDIF# - -#DEPTHLIMIT#PROFILEOPT56 = -DTAU_DEPTH_LIMIT #ENDIF# -#TAU_CHARM#PROFILEOPT57 = -DTAU_CHARM -I$(CHARMDIR)/include #ENDIF# -#PROFILEHEADROOM#PROFILEOPT58 = -DTAU_PROFILEHEADROOM #ENDIF# -#JAVACPUTIME#PROFILEOPT59 = -DJAVA_CPU_TIME #ENDIF# -PROFILEOPT60 = -DTAU_LARGEFILE -D_LARGEFILE64_SOURCE #ENDIF##TAU_LARGEFILE# -PROFILEOPT60 = -DTAU_LARGEFILE -D_LARGEFILE64_SOURCE -D__xlc__ #ENDIF##BGP# -# Omit the -D_LARGETFILE64_SOURCE till we can check the IBM crash -#SHMEM#PROFILEOPT61 = -DTAU_SHMEM #ENDIF# -#KTAU#PROFILEOPT62 = -DTAUKTAU -DKTAU_USER_SRC_COMPILE -I$(KTAU_INCDIR) -I$(KTAU_INCUSERDIR) -DKTAU_INCUSERDIR=\"$(KTAU_INCUSERDIR)\" -DKTAU_KALLSYMS_PATH=\"$(KTAU_KALLSYMS_PATH)\" #ENDIF# -#KTAU_MERGE#PROFILEOPT63 = -DTAUKTAU_MERGE -DKTAU_USER_SRC_COMPILE -I$(KTAU_INCDIR) -DKTAU_INCUSERDIR=\"$(KTAU_INCUSERDIR)\" -DKTAU_KALLSYMS_PATH=\"$(KTAU_KALLSYMS_PATH)\" #ENDIF# -#FREEBSD#PROFILEOPT64 = -DTAU_FREEBSD #ENDIF# -#PROFILEPARAM#PROFILEOPT65 = -DTAU_PROFILEPARAM #ENDIF# -#IBMMPI#PROFILEOPT66 = -DTAU_IBM_MPI #ENDIF# -#WEAKMPIINIT#PROFILEOPT67 = -DTAU_WEAK_MPI_INIT #ENDIF# -#LAMPI#PROFILEOPT68 = -DTAU_LAMPI #ENDIF# -#MPICH_IGNORE_CXX_SEEK#PROFILEOPT68 = -DMPICH_IGNORE_CXX_SEEK #ENDIF# -PROFILEOPT68 = -DMPICH_IGNORE_CXX_SEEK #ENDIF##BGP# -#MPICH2_MPI_INPLACE#PROFILEOPT73 = -DTAU_MPICH2_MPI_IN_PLACE #ENDIF# - - -############# RENCI Scalable Trace Lib Options ############# -STFF_DIR= -SDDF_DIR= -#RENCI_STFF#PROFILEOPT69 = -DRENCI_STFF -I$(STFF_DIR)/include #ENDIF# -#RENCI_STFF#TAU_LINKER_OPT11 = -L$(STFF_DIR)/lib -lstff -L$(SDDF_DIR)/lib -lPablo $(TAU_MPI_LIB) #ENDIF# -#RENCI_STFF#RENCI_STFF_O = RenciSTFF.o #ENDIF# - -############# KTAU (again) ############# -#KTAU_SHCTR#PROFILEOPT70 = -DTAUKTAU_SHCTR -DKTAU_USER_SRC_COMPILE -I$(KTAU_INCDIR) -DKTAU_INCUSERDIR=\"$(KTAU_INCUSERDIR)\" -DKTAU_KALLSYMS_PATH=\"$(KTAU_KALLSYMS_PATH)\" #ENDIF# -#KTAU#TAU_LINKER_OPT12 = -L$(KTAU_LIB) -lktau #ENDIF# - -#MIPS32LINUX#PROFILEOPT71 = -D_ABIN32=2 -D_MIPS_SIM=_ABIN32 #ENDIF# - -#BGL#PROFILEOPT72 = -DTAU_BGL -I/bgl/BlueLight/ppcfloor/bglsys/include #ENDIF# -PROFILEOPT72 = -DTAU_BGP -I/bgsys/drivers/ppcfloor/arch/include/common -I/bgsys/drivers/ppcfloor/arch/include -I/bgsys/drivers/ppcfloor/arch/include/spi #ENDIF##BGP# - -#For F90 support for all platforms -FWRAPPER = TauFMpi.o -MPI2EXTENSIONS = TauMpiExtensions.o #ENDIF##MPI2# -MPI2EXTENSIONS = #ENDIF##BGP# -#CRAYX1CC#MPI2EXTENSIONS = #ENDIF# - -#SGICOUNTERS#LEXTRA = -lperfex #ENDIF# -#ALPHATIMERS#LEXTRA = -lrt #ENDIF# -#SOL2#PCL_EXTRA_LIBS = -lcpc #ENDIF# -#PCL#LEXTRA = -L$(PCLDIR)/lib -lpcl $(PCL_EXTRA_LIBS) #ENDIF# -#PAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a #ENDIF# -#IA64PAPI#LEXTRA = -L$(PAPIDIR)/$(PAPISUBDIR) -lpapi #ENDIF# -#Due to some problems with older versions of libpfm, we are using the static lib -#IA64PAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a #ENDIF# -#PAPIPFM##LEXTRA = -L$(PAPIDIR)/$(PAPISUBDIR) -lpfm -lpapi -lpfm #ENDIF# -#X86_64PAPI#LEXTRA = -L$(PAPIDIR)/$(PAPISUBDIR)/ -L$(PAPIDIR)/lib64/ -lpapi -lperfctr #ENDIF# -#SOL2PAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a -lcpc #ENDIF# -#IBMPAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a -L/usr/lpp/pmtoolkit/lib -L/usr/pmapi/lib -lpmapi#ENDIF# -#PPC64PAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a #ENDIF# -#BGLPAPI_RTS#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.rts.a -L/bgl/BlueLight/ppcfloor/bglsys/lib -lbgl_perfctr.rts -lrts.rts -ldevices.rts #ENDIF# -#BGLPAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a -L/bgl/BlueLight/ppcfloor/bglsys/lib -lbgl_perfctr.rts -lrts.rts -ldevices.rts #ENDIF# -#BGPPAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a -L/bgsys/drivers/ppcfloor/runtime/SPI -lSPI.cna #ENDIF# -#IBM64PAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi64.a -L/usr/lpp/pmtoolkit/lib -L/usr/pmapi/lib -lpmapi #ENDIF# -#IBM64PAPILINUX#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a #ENDIF# -#SGI64PAPI#LEXTRA = -L$(PAPIDIR)/$(PAPISUBDIR) -lpapi64 #ENDIF# -#ALPHAPAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a /usr/lib/dcpi/dadd.a -lclu -lrt #ENDIF# - -TAU_PAPI_EXTRA_FLAGS = $(LEXTRA) -#IA64PAPI#TAU_PAPI_EXTRA_FLAGS = -L$(PAPIDIR)/$(PAPISUBDIR) -lpapi #ENDIF# - - -# By default make TAU_PAPI_RPATH null. Support it on a compiler by compiler basis. -#PAPI###TAU_PAPI_RPATH = -rpath $(PAPIDIR)/$(PAPISUBDIR) #ENDIF# -#PAPI##TAU_PAPI_RPATH = #ENDIF# -#PPC64PAPI#TAU_PAPI_RPATH = #ENDIF# -#BGLPAPI#TAU_PAPI_RPATH = #ENDIF# -#BGPPAPI#TAU_PAPI_RPATH = #ENDIF# -#USE_INTELCXX#TAU_PAPI_RPATH = #ENDIF# -#CRAYX1CC#TAU_PAPI_RPATH = #ENDIF# -#PGI#TAU_PAPI_RPATH = -R$(PAPIDIR)/$(PAPISUBDIR) #ENDIF# -#GNU#TAU_PAPI_RPATH = -Wl,-rpath $(PAPIDIR)/$(PAPISUBDIR) #ENDIF# -#USE_PATHCC#TAU_PAPI_RPATH = #ENDIF# - -# if the user has specified -cc=gcc -c++=g++ -fortran=intel, we shouldn't use -rpath -# because they are likely going to link with ifort -#INTEL32_FORTRAN#TAU_PAPI_RPATH = #ENDIF# -#SOL2PAPI#TAU_PAPI_RPATH = #ENDIF# -#IBMPAPI#TAU_PAPI_RPATH = #ENDIF# -#IBM64PAPI#TAU_PAPI_RPATH = #ENDIF# -#PAPI#TAU_LINKER_OPT1 = $(TAU_PAPI_RPATH) #ENDIF# - -#PTHREAD_AVAILABLE#LEXTRA1 = -lpthread #ENDIF# -#TULIPTHREADS#LEXTRA1 = -L$(TULIPDIR)/Tuliplib -ltulip #ENDIF# -#SMARTS##include $(TAU_INC_DIR)/makefiles/GNUmakefile-$(HOSTTYPE) #ENDIF# -#SMARTS#LEXTRA1 = $(LSMARTS) #ENDIF# - -TAU_GCCLIB = -lgcc_s -TAU_GCCLIB = #ENDIF##BGP# -#INTEL32_ON_64#TAU_GCCLIB = -lgcc #ENDIF# -#FREEBSD#TAU_GCCLIB = -lgcc #ENDIF# -#BGL#TAU_GCCLIB = -lgcc #ENDIF# -#GNU#TAU_FORTRANLIBS = -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lstdc++ $(TAU_GCCLIB) #ENDIF# -#OPEN64ORC_FORTRAN#TAU_FORTRANLIBS = -lfortran -lffio #ENDIF# -#PATHSCALE_FORTRAN#TAU_FORTRANLIBS = -lpathfstart -lpathfortran #ENDIF# -#SC_PATHSCALE#TAU_FORTRANLIBS = -lpathfstart -lpathfortran #ENDIF# -#NAGWARE_FORTRAN#TAU_FORTRANLIBS = $(EXTRADIR)/lib/quickfit.o -L$(EXTRADIR)/lib -lf96 #ENDIF# -#G95_FORTRAN#TAU_FORTRANLIBS = -L$(EXTRADIR) -lf95 #ENDIF# -#GNU_FORTRAN#TAU_FORTRANLIBS = -lg2c #ENDIF# -#GNU_GFORTRAN#TAU_FORTRANLIBS = -L$(TAUGFORTRANLIBDIR) -lgfortran -lgfortranbegin #ENDIF# -#SC_GFORTRAN#TAU_FORTRANLIBS = -lgfortran -lgfortranbegin #ENDIF# -#SGI_FORTRAN#TAU_FORTRANLIBS = -lfortran -lftn #ENDIF# -TAU_IBM_FORTRANLIBS = -bh:4 -bpT:0x10000000 -bpD:0x20000000 /lib/crt0.o -lxlf90 -lm -lc #ENDIF##USE_IBMXLC# -#GNU#TAU_IBM_FORTRANLIBS = -Wl,-bh:4 -Wl,-bpT:0x10000000 -Wl,-bpD:0x20000000 /lib/crt0.o -lxlf90 -lm -lc #ENDIF# -#KAI#TAU_IBM_FORTRANLIBS = --backend -bh:4 --backend -bpT:0x10000000 --backend -bpD:0x20000000 /lib/crt0.o -lxlf90 -lm -lc #ENDIF# -TAU_FORTRANLIBS = $(TAU_IBM_FORTRANLIBS) #ENDIF##IBM_FORTRAN# - -TAU_IBM64_FORTRANLIBS = -bh:4 -bpT:0x10000000 -bpD:0x20000000 -b64 /lib/crt0_64.o -lxlf90 -lm -lc #ENDIF##USE_IBMXLC# -#GNU#TAU_IBM64_FORTRANLIBS = -Wl,-bh:4 -Wl,-bpT:0x10000000 -Wl,-bpD:0x20000000 -Wl,-b64 /lib/crt0_64.o -lxlf90 -lm -lc #ENDIF# -#KAI#TAU_IBM64_FORTRANLIBS = --backend -bh:4 --backend -bpT:0x10000000 --backend -bpD:0x20000000 --backend -b64 /lib/crt0_64.o -lxlf90 -lm -lc #ENDIF# -#IBM64_FORTRAN#TAU_FORTRANLIBS = $(TAU_IBM64_FORTRANLIBS) #ENDIF# -#IBM64_FORTRAN#TAU_FORLIBDIR=lib64 #ENDIF# -TAU_FORLIBDIR=lib #ENDIF##IBM_FORTRAN# -#BGL#TAU_FORLIBDIR=blrts_dev_lib #ENDIF# -TAU_FORLIBDIR=bglib #ENDIF##BGP# -#PPC64#TAU_FORTRANLIBS = -L$(EXTRADIR)/$(TAU_FORLIBDIR) -lxlf90 -lxlfmath -lxl #ENDIF# -#BGL#TAU_FORTRANLIBS = -L$(EXTRADIR)/$(TAU_FORLIBDIR) -L$(EXTRADIR)/blrts_lib -lxlf90 -lxlfmath -lxl #ENDIF# - -TAU_BGL_OMP_SERIAL= -lxlomp_ser #ENDIF##BGP# -#OPENMP#TAU_BGL_OMP_SERIAL= #ENDIF# -TAU_OMP_SERIAL=$(TAU_BGL_OMP_SERIAL) #ENDIF##BGP# -TAU_FORTRANLIBS = -L$(EXTRADIR)/$(TAU_FORLIBDIR) -lxlf90 -lxlfmath $(TAU_OMP_SERIAL) #ENDIF##BGP# - -#IBMXLFAPPLE#TAU_FORTRANLIBS = -L$(EXTRADIR)/lib -lxlf90 -lxlfmath -lxl #ENDIF# - -#CRAY_FORTRAN#TAU_FORTRANLIBS = #ENDIF# -#CRAY_X1_FORTRAN#TAU_FORTRANLIBS = #ENDIF# -#PGI_FORTRAN#TAU_FORTRANLIBS = $(EXTRADIR)/lib/f90main.o -lpgf90 -lpgf90rtl -lpgf90_rpm1 -lpgf902 -lpgftnrtl -lrt #ENDIF# -#HP_FORTRAN#TAU_FORTRANLIBS = -L$(EXTRADIR)/lib/pa2.0 -lF90 -lcl #ENDIF# -#INTEL_FORTRAN#TAU_FORTRANLIBS = -lcprts -lPEPCF90 #ENDIF# -#INTEL32_FORTRAN#TAU_FORTRANLIBS = -lcprts -lCEPCF90 -lF90 #ENDIF# -#INTELIFORT#TAU_FORTRANLIBS = -lcprts #ENDIF# -#INTEL81FIX#TAU_FORTRANLIBS = -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lstdc++ $(TAU_GCCLIB) -lcxa -lunwind -L$(EXTRADIR)/lib -lifcore $(EXTRADIR)/lib/for_main.o #ENDIF# -#INTEL10FIX#TAU_FORTRANLIBS = -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lstdc++ $(TAU_GCCLIB) -L$(EXTRADIR)/lib -lifcore $(EXTRADIR)/lib/for_main.o #ENDIF# -#INTELCXXLIBICC#TAU_FORTRANLIBS = -lcprts -L$(EXTRADIR)/lib -lifcore $(EXTRADIR)/lib/for_main.o #ENDIF# -#PGI1.7#LEXTRA = -lstd -lstrm#ENDIF# -#PGI1.7#TAUHELPER = $(TAUROOT)/src/Profile/TauPGIHelper.cpp #ENDIF# -# LINKER OPTIONS -TAU_LINKER_OPT2 = $(LEXTRA) - - -#ACC#TAUHELPER = -AA #ENDIF# -#FUJITSU_FORTRAN#TAU_FORTRANLIBS = $(EXTRADIR)/lib/fj90rt0.o -L$(EXTRADIR)/lib -lfj9i6 -lfj9f6 -lfj9e6 #ENDIF# -#FUJITSU_SOLARIS#TAU_FORTRANLIBS = $(EXTRADIR)/lib/fj90rt0.o -L$(EXTRADIR)/lib -lfj90l -lfj90f #ENDIF# -#SUN_FORTRAN#TAU_FORTRANLIBS = -lfui -lfsumai -lfprodai -lfminlai -lfmaxlai -lfminvai -lfmaxvai -lfsu -lsunmath #ENDIF# -#SUN_FORTRAN#TAU_FORTRANLIBS_SUN_OPTERON = -lfsu -lsunmath #ENDIF# -#SUN_FORTRAN#TAU_FORTRANLIBS_SUNCC = -lfsu #ENDIF# -#SUN386I#TAU_FORTRANLIBS = $(TAU_FORTRANLIBS_SUN_OPTERON) #ENDIF# -#SUNX86_64#TAU_FORTRANLIBS = $(TAU_FORTRANLIBS_SUN_OPTERON) #ENDIF# -#SUNCC#TAU_FORTRANLIBS = $(TAU_FORTRANLIBS_SUNCC) #ENDIF# -#SOL2#EXTRALIBS = -lsocket -lnsl #ENDIF# -#SUN386I#EXTRALIBS = -lsocket -lnsl -lrt #ENDIF# -#SUNX86_64#EXTRALIBS = -lsocket -lnsl -lrt #ENDIF# -#COMPAQ_FORTRAN#TAU_FORTRANLIBS = $(EXTRADIR)/lib/cmplrs/fort90/for_main.o -L$(EXTRADIR)/lib -L$(EXTRADIR)/lib/cmplrs/fort90 -L$(EXTRADIR)/lib/cmplrs/fort90 -lUfor -lfor -lFutil -lm -lmld -lexc -lc #ENDIF# -#ABSOFT_FORTRAN#TAU_FORTRANLIBS = -L$(EXTRADIR)/lib -lfio -lf90math -lU77 -lf77math -lfio #ENDIF# -#LAHEY_FORTRAN#TAU_FORTRANLIBS = $(EXTRADIR)/lib/fj90rt0.o -L$(EXTRADIR)/lib -lfj9i6 -lfj9f6 -lfj9e6 -lfccx86_6a #ENDIF# -#LAHEY64_FORTRAN#TAU_FORTRANLIBS = $(EXTRADIR)/lib64/fj90rt0.o -L$(EXTRADIR)/lib64 -lfj90f -lfj90i -lelf #ENDIF# -#HITACHI_FORTRAN#TAU_FORTRANLIBS = -lf90 -lhf90math #ENDIF# -#NEC_FORTRAN#TAU_FORTRANLIBS = -f90lib #ENDIF# -#COMPAQ_GUIDEF90#TAU_FORTRANLIBS = $(EXTRADIR)/lib/cmplrs/fort90/for_main.o -lfor #ENDIF# - - -#HITACHI#TAU_HITACHI_EXTRA = -L/usr/local/lib -llrz32 #ENDIF# - -## To use the standard F90 linker instead of TAU_LINKER + TAU_FORTRANLIBS, add -#GNU#TAU_CXXLIBS = -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lstdc++ $(TAU_GCCLIB) #ENDIF# -#GNU#TAU_GNUCXXLIBS = -L$(TAUGCCLIBDIR) -lstdc++ $(TAU_GCCLIB) #ENDIF# -#OPEN64ORC#TAU_CXXLIBS = -lstdc++ #ENDIF# -#PATHSCALE_FORTRAN#TAU_CXXLIBS = -lstdc++ #ENDIF# -#LAHEY_FORTRAN#TAU_CXXLIBS = $(TAU_GNUCXXLIBS) /usr/lib/libc.a #ENDIF# -#NAGWARE_FORTRAN#TAU_CXXLIBS = $(TAU_GNUCXXLIBS) /usr/lib/libc.a #ENDIF# -#PGI#TAU_CXXLIBS = -lstd -lC #ENDIF# -#CRAYCNL#TAU_CXXLIBS = -L$(EXTRADIR)/lib -lstd -lC -lpgc #ENDIF# -#CRAYX1CC#TAU_CXXLIBS = -L/opt/ctl/CC/CC/lib -lC #ENDIF# - -TAU_SGI_INIT = /usr/lib32/c++init.o -#ENABLE64BIT#TAU_SGI_INIT = /usr/lib64/c++init.o #ENDIF# -#ENABLEN32BIT#TAU_SGI_INIT = /usr/lib32/c++init.o #ENDIF# -#ENABLE32BIT#TAU_SGI_INIT = /usr/lib/c++init.o #ENDIF# - -#SGICC#TAU_CXXLIBS = $(TAU_SGI_INIT) -lC #ENDIF# -#APPLECXX#TAU_CXXLIBS = -lstd -lC #ENDIF# -#SOL2#TAU_CXXLIBS = -lCstd -lCrun #ENDIF# -#SOL2CC#TAU_CXXLIBS_SUN_OPTERON = -lCstd -lCrun -lm #ENDIF# -#SUNCC#TAU_CXXLIBS_SUNCC = -lCstd -lCrun #ENDIF# -#SUN386I#TAU_CXXLIBS = $(TAU_CXXLIBS_SUN_OPTERON) #ENDIF# -#SUNCC#TAU_CXXLIBS = $(TAU_CXXLIBS_SUNCC) #ENDIF# -#SUNX86_64#TAU_CXXLIBS = $(TAU_CXXLIBS_SUN_OPTERON) #ENDIF# -#FUJITSU_SOLARIS#TAU_CXXLIBS = -lstd -lstdm #ENDIF# -#PPC64#TAU_XLCLIBS = -L$(EXTRADIRCXX)/$(TAU_FORLIBDIR) -libmc++ -lstdc++ #ENDIF# -#IBMXLCAPPLE#TAU_FORLIBDIR =lib #ENDIF# -#IBMXLCAPPLE#TAU_XLCLIBS = -L$(EXTRADIRCXX)/$(TAU_FORLIBDIR) -libmc++ -lstdc++ #ENDIF# -#BGL#TAU_XLCLIBS = -L$(EXTRADIRCXX)/blrts_dev_lib -L$(EXTRADIRCXX)/blrts_lib -libmc++ -L/bgl/BlueLight/ppcfloor/blrts-gnu/powerpc-bgl-blrts-gnu/lib -lstdc++ #ENDIF# -TAU_XLCLIBS = -L$(EXTRADIRCXX)/bglib -libmc++ -lstdc++ #ENDIF##BGP# -#SP1#TAU_XLCLIBS = -lC #ENDIF# -TAU_CXXLIBS = $(TAU_XLCLIBS) #ENDIF##USE_IBMXLC# -#USE_DECCXX#TAU_CXXLIBS = -lcxxstd -lcxx #ENDIF# -#USE_INTELCXX#TAU_CXXLIBS_INTEL = -lcprts -lPEPCF90 #ENDIF# -#USE_INTELCXX#TAU_CXXLIBS_INTEL = -lcprts #ENDIF# -#INTELIFORT#TAU_CXXLIBS_INTEL = -lcprts #ENDIF# -#INTEL81FIX#TAU_CXXLIBS_INTEL = -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lstdc++ $(TAU_GCCLIB) -lcxa -lunwind#ENDIF# -#INTEL10FIX#TAU_CXXLIBS_INTEL = -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lstdc++ $(TAU_GCCLIB) #ENDIF# -#INTELCXXLIBICC#TAU_CXXLIBS_INTEL = -lcprts #ENDIF# -#USE_INTELCXX#TAU_CXXLIBS = $(TAU_CXXLIBS_INTEL) #ENDIF# -#APPLECXX#TAU_CXXLIBS = -lstdc++ -L$(TAUGCCLIBDIR) $(TAUGCCLIBOPTS) -lgcc_s.1 -lSystemStubs #ENDIF# - -# EXTERNAL PACKAGES: VAMPIRTRACE -#VAMPIRTRACE#TAU_LINKER_OPT3 = -L$(VAMPIRTRACEDIR)/lib -L$(VAMPIRTRACEDIR)/vtlib -lvt -lotf -lz $(TAU_HITACHI_EXTRA) #ENDIF# -#VAMPIRTRACEMPI#TAU_LINKER_OPT3 = -L$(VAMPIRTRACEDIR)/lib -L$(VAMPIRTRACEDIR)/vtlib -lvt.mpi -lotf -lz $(TAU_HITACHI_EXTRA) #ENDIF# -#VAMPIRTRACEOMPI#TAU_LINKER_OPT3 = -L$(VAMPIRTRACEDIR)/lib -L$(VAMPIRTRACEDIR)/vtlib -lvt.ompi -lotf -lz $(TAU_HITACHI_EXTRA) #ENDIF# -#VAMPIRTRACEOMP#TAU_LINKER_OPT3 = -L$(VAMPIRTRACEDIR)/lib -L$(VAMPIRTRACEDIR)/vtlib -lvt.omp -lotf -lz $(TAU_HITACHI_EXTRA) #ENDIF# - -# EXTERNAL PACKAGES: EPILOG -#SCALASCA#TAU_ELG_SERIAL_SUFFIX =.ser #ENDIF# -#EPILOG#TAU_LINKER_OPT3 = -L$(EPILOGLIBDIR) -lelg$(TAU_ELG_SERIAL_SUFFIX) $(EPILOGEXTRALINKCMD) $(TAU_HITACHI_EXTRA) #ENDIF# -#EPILOGMPI#TAU_LINKER_OPT3 = -L$(EPILOGLIBDIR) -lelg.mpi $(EPILOGEXTRALINKCMD) $(TAU_HITACHI_EXTRA) #ENDIF# -#EPILOGOMPI#TAU_LINKER_OPT3 = -L$(EPILOGLIBDIR) -lelg.ompi $(EPILOGEXTRALINKCMD) $(TAU_HITACHI_EXTRA) #ENDIF# -#EPILOGOMP#TAU_LINKER_OPT3 = -L$(EPILOGLIBDIR) -lelg.omp $(EPILOGEXTRALINKCMD) $(TAU_HITACHI_EXTRA) #ENDIF# - -# When using shared, we don't want -lelg.mpi or -lvt.mpi showing up -#FORCESHARED#TAU_LINKER_OPT3=#ENDIF# - -TAU_LINKER_OPT4 = $(LEXTRA1) -#HITACHI_OPENMP#TAU_LINKER_OPT4 = -lcompas -lpthreads -lc_r #ENDIF# -#OPENMP#TAU_LINKER_OPT5 = -mp #ENDIF# -#SOL2CC_OPENMP#TAU_LINKER_OPT5 = -xopenmp #ENDIF# -#SUNCC_OPENMP#TAU_LINKER_OPT5 = -xopenmp=parallel #ENDIF# -#GNU#TAU_LINKER_OPT5 = #ENDIF# -#COMPAQCXX_OPENMP#TAU_LINKER_OPT5 = -omp #ENDIF# -#IBMXLC_OPENMP#TAU_LINKER_OPT5 = -qsmp=omp #ENDIF# -#OPEN64_OPENMP#TAU_LINKER_OPT5 = -mp #ENDIF# -#GUIDE#TAU_LINKER_OPT5 = #ENDIF# -#PGIOPENMP#TAU_LINKER_OPT5 = -mp #ENDIF# -#INTELOPENMP#TAU_LINKER_OPT5 = -openmp #ENDIF# - -# MALLINFO needs -lmalloc on sgi, sun -#SGIMP#TAU_LINKER_OPT6 = -lmalloc #ENDIF# -#SOL2#TAU_LINKER_OPT6 = #ENDIF# -#SUN386I#TAU_LINKER_OPT6 = -lmalloc #ENDIF# -#SUNX86_64#TAU_LINKER_OPT6 = -lmalloc #ENDIF# - -# We need -lCio with SGI CC 7.4+ -#SGICC#TAU_LINKER_OPT7 = -lCio #ENDIF# - -# charm -#TAU_CHARM#TAU_LINKER_OPT8 = -lconv-core #ENDIF# - -# extra libs -#SUN386I#TAU_LINKER_OPT9 = $(EXTRALIBS) #ENDIF# -#SUNX86_64#TAU_LINKER_OPT9 = $(EXTRALIBS) #ENDIF# -#SOL2#TAU_LINKER_OPT9 = $(ExTRALIBS) #ENDIF# - -#BGL#TAU_LINKER_OPT10 = -L/bgl/BlueLight/ppcfloor/bglsys/lib -lrts.rts #ENDIF# - -TAU_IBM_PYTHON_SHFLAG = -Wl,-bI:$(PYTHON_LIBDIR)/config/python.exp -Wl,-einitpytau#ENDIF##USE_IBMXLC# -#GNU#TAU_IBM_PYTHON_SHFLAG = -Wl,-bI:$(PYTHON_LIBDIR)/config/python.exp -Wl,-einitpytau#ENDIF# -#KAI#TAU_IBM_PYTHON_SHFLAG = --backend -Wl,-bI:$(PYTHON_LIBDIR)/config/python.exp --backend -Wl,-einitpytau#ENDIF# -#ACC#TAU_HPUX_PYTHON_SHFLAG = -lstd_v2 -lCsup_v2 -lm -lcl -lc #ENDIF# - -TAU_IBM_LD_FLAGS = -binitfini:poe_remote_main #ENDIF##USE_IBMXLC# -#GNU#TAU_IBM_LD_FLAGS = -Wl,-binitfini:poe_remote_main #ENDIF# -#KAI#TAU_IBM_LD_FLAGS = --backend -binitfini:poe_remote_main #ENDIF# - - -#PYTHON#TAU_IBM_SHFLAGS = $(TAU_IBM_PYTHON_SHFLAG) #ENDIF# -#PYTHON#TAU_HPUX_SHFLAGS = $(TAU_HPUX_PYTHON_SHFLAG) #ENDIF# -#SP1#TAU_EXTRA_LIBRARY_FLAGS = $(TAU_IBM_SHFLAGS) #ENDIF# -#SOL2#TAU_EXTRA_LIBRARY_FLAGS = #ENDIF# -#SGIMP#TAU_EXTRA_LIBRARY_FLAGS = -lmalloc #ENDIF# -#HP#TAU_EXTRA_LIBRARY_FLAGS = $(TAU_HPUX_SHFLAGS) #ENDIF# - -TAU_MPI_WRAPPER_LIB= -L$(TAU_LIB_DIR) -lTauMpi$(TAU_CONFIG) #ENDIF##MPI# -#EPILOGMPI#TAU_MPI_WRAPPER_LIB= #ENDIF# -#EPILOGOMPI#TAU_MPI_WRAPPER_LIB= #ENDIF# - -############################################## -# Build TAU_LINKER_SHOPTS -#GNU#TAU_IBM_LINKER_SHOPTS=-Wl,-brtl -Wl,-bexpall #ENDIF# -TAU_IBM_LINKER_SHOPTS= -brtl -bexpall #ENDIF##USE_IBMXLC# -#KAI#TAU_IBM_LINKER_SHOPTS= --backend -brtl #ENDIF# -#SP1#TAU_LINKER_SHOPTS= $(TAU_IBM_LINKER_SHOPTS) #ENDIF# - -############################################## -# MPI _r suffix check (as in libmpi_r) -#MPI_R_SUFFIX#TAU_MPI_R_SUFFIX=_r #ENDIF# - -############################################## -# Flags to build a shared object: TAU_SHFLAGS -#GNU#AR_SHFLAGS = -shared #ENDIF# -#PGI#AR_SHFLAGS = -shared #ENDIF# -#SGICC#AR_SHFLAGS = -shared #ENDIF# -#APPLECXX#AR_SHFLAGS = -dynamiclib -flat_namespace -undefined suppress #ENDIF# -#SOL2#AR_SHFLAGS = -G #ENDIF# -#SUN386I#AR_SHFLAGS = -G #ENDIF# -#SUNX86_64#AR_SHFLAGS = -G #ENDIF# -AR_SHFLAGS = -G #ENDIF##USE_IBMXLC# -#USE_DECCXX#AR_SHFLAGS = -shared #ENDIF# -#USE_INTELCXX#AR_SHFLAGS = -shared #ENDIF# -#ACC#AR_SHFLAGS = -b #ENDIF# -TAU_SHFLAGS = $(AR_SHFLAGS) -o - -############# RANLIB Options ############# -TAU_RANLIB = echo "Built" -#APPLECXX#TAU_RANLIB = ranlib #ENDIF# -#IBMXLCAPPLE#TAU_RANLIB = ranlib #ENDIF# - -############################################## -TAU_AR = ar #ENDIF# -#SP1#TAU_AR = ar -X32 #ENDIF# -#IBM64#TAU_AR = ar -X64 #ENDIF# -#PPC64#TAU_AR = ar #ENDIF# -#IBM64LINUX#TAU_AR = ar #ENDIF# - - -############################################## -# PDT OPTIONS -# You can specify -pdtcompdir=intel -pdtarchdir=x86_64 -# If nothing is specified, PDTARCHDIR uses TAU_ARCH -PDTARCHDIRORIG=$(TAU_ARCH) -PDTARCHITECTURE=x86_64 -PDTARCHDIRFINAL=$(PDTARCHDIRORIG) -#PDTARCHITECTURE#PDTARCHDIRFINAL=$(PDTARCHITECTURE)#ENDIF# -PDTARCHDIR=$(PDTARCHDIRFINAL) -#PDTARCH#PDTARCHDIR=$(PDTARCHDIRFINAL)/$(PDTCOMPDIR)#ENDIF# - - -############################################## - -PROFILEOPTS = $(PROFILEOPT1) $(PROFILEOPT2) $(PROFILEOPT3) $(PROFILEOPT4) \ - $(PROFILEOPT5) $(PROFILEOPT6) $(PROFILEOPT7) $(PROFILEOPT8) \ - $(PROFILEOPT9) $(PROFILEOPT10) $(PROFILEOPT11) $(PROFILEOPT12) \ - $(PROFILEOPT13) $(PROFILEOPT14) $(PROFILEOPT15) $(PROFILEOPT16) \ - $(PROFILEOPT17) $(PROFILEOPT18) $(PROFILEOPT19) $(PROFILEOPT20) \ - $(PROFILEOPT21) $(PROFILEOPT22) $(PROFILEOPT23) $(PROFILEOPT24) \ - $(PROFILEOPT25) $(PROFILEOPT26) $(PROFILEOPT27) $(PROFILEOPT28) \ - $(PROFILEOPT29) $(PROFILEOPT30) $(PROFILEOPT31) $(PROFILEOPT32) \ - $(PROFILEOPT33) $(PROFILEOPT34) $(PROFILEOPT35) $(PROFILEOPT36) \ - $(PROFILEOPT37) $(PROFILEOPT38) $(PROFILEOPT39) $(PROFILEOPT40) \ - $(PROFILEOPT41) $(PROFILEOPT42) $(PROFILEOPT43) $(PROFILEOPT44) \ - $(PROFILEOPT45) $(PROFILEOPT46) $(PROFILEOPT47) $(PROFILEOPT48) \ - $(PROFILEOPT49) $(PROFILEOPT50) $(PROFILEOPT51) $(PROFILEOPT52) \ - $(PROFILEOPT53) $(PROFILEOPT54) $(PROFILEOPT55) $(PROFILEOPT56) \ - $(PROFILEOPT57) $(PROFILEOPT58) $(PROFILEOPT59) $(PROFILEOPT60) \ - $(PROFILEOPT61) $(PROFILEOPT62) $(PROFILEOPT63) $(PROFILEOPT64) \ - $(PROFILEOPT65) $(PROFILEOPT66) $(PROFILEOPT67) $(PROFILEOPT68) \ - $(PROFILEOPT69) $(PROFILEOPT70) $(PROFILEOPT71) $(PROFILEOPT72) \ - $(PROFILEOPT73) $(PROFILEOPT74) $(PROFILEOPT75) $(PROFILEOPT76) \ - $(TRACEOPT) - -############################################## - -TAU_LINKER_OPTS = $(TAU_LINKER_OPT1) $(TAU_LINKER_OPT2) $(TAU_LINKER_OPT3) \ - $(TAU_LINKER_OPT4) $(TAU_LINKER_OPT5) $(TAU_LINKER_OPT6) \ - $(TAU_LINKER_OPT7) $(TAU_LINKER_OPT8) $(TAU_LINKER_OPT9) \ - $(TAU_LINKER_OPT10) $(TAU_LINKER_OPT11) $(TAU_LINKER_OPT12) - -############################################## - -############# TAU Fortran #################### -TAU_LINKER=$(TAU_CXX) -#INTEL_FORTRAN##TAU_LINKER=$(TAU_F90) #ENDIF# -#INTEL32_FORTRAN##TAU_LINKER=$(TAU_F90) #ENDIF# -# Intel efc compiler acts as a linker - NO. Let C++ be the linker. - -############################################## -############# TAU Options #################### -TAUDEFS = $(PROFILEOPTS) - -TAUINC = -I$(TAU_INC_DIR) - -TAULIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -ltau$(TAU_CONFIG) $(TAU_LINKER_OPTS) - -TAUMPILIBS = $(TAU_MPI_LIB) - -TAUMPIFLIBS = $(TAU_MPI_FLIB) - -### ACL S/W requirement -TAU_DEFS = $(TAUDEFS) - -TAU_INCLUDE = -I$(TAU_INC_DIR) -#PERFLIB#TAU_INCLUDE = -I$(PERFINCDIR) #ENDIF# -#PERFLIB#TAU_DEFS = #ENDIF# -#PERFLIB#TAU_COMPILER_EXTRA_OPTIONS=-optTau=-p #ENDIF# - -TAU_INCLUDE_MEMORY = -I$(TAU_INC_DIR)/Memory -#IBMXLCAPPLE#TAU_INCLUDE_MEMORY = -I$(TAU_INC_DIR)/MemoryWrapper #ENDIF# -#APPLECXX#TAU_INCLUDE_MEMORY = -I$(TAU_INC_DIR)/MemoryWrapper #ENDIF# - -TAU_LIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -ltau$(TAU_CONFIG) $(TAU_LINKER_OPTS) -#PERFLIB#TAU_LIBS = #ENDIF# - -TAU_SHLIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTAUsh$(TAU_CONFIG) $(TAU_LINKER_OPTS) $(TAU_LINKER_SHOPTS) $(TAU_MPI_LIB) -#PERFLIB#TAU_SHLIBS = #ENDIF# -TAU_EXLIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTAU $(TAU_LINKER_OPTS) $(TAU_LINKER_SHOPTS) $(TAU_MPI_LIB) - -TAU_SHLIBS_NOSHOPTS = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTAUsh$(TAU_CONFIG) $(TAU_LINKER_OPTS) - -TAU_DISABLE = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTauDisable - -TAU_MPI_INCLUDE = $(TAU_MPI_INC) - -TAU_MPI_LIBS = $(TAU_MPI_LIB) - -TAU_MPI_FLIBS = $(TAU_MPI_FLIB) - -## TAU TRACE INPUT LIBRARY (can build a trace converter using TAU TIL) -TAU_TRACE_INPUT_LIB = -L$(TAU_LIB_DIR) -lTAU_traceinput$(TAU_CONFIG) - -## Don't include -lpthread or -lsmarts. Let app. do that. -############################################# -## IBM SPECIFIC CHANGES TO TAU_MPI_LIBS -#SP1#TAU_MPI_LDFLAGS = $(TAU_IBM_LD_FLAGS) #ENDIF# -TAU_LDFLAGS = $(TAU_MPI_LDFLAGS) #ENDIF##MPI# -#SP1#TAU_IBM_MPI_LIBS = $(TAU_MPI_LIB) -L$(TAU_MPILIB_DIR)/ip -lvtd$(TAU_MPI_R_SUFFIX) #ENDIF# -#SP1#TAU_IBM_FMPI_LIBS = $(TAU_MPI_FLIB) -L$(TAU_MPILIB_DIR)/ip -lvtd$(TAU_MPI_R_SUFFIX) #ENDIF# -#SP1#TAU_MPI_LIBS_FLAGS= $(TAU_IBM_MPI_LIBS) #ENDIF# -#SP1#TAU_MPI_FLIBS_FLAGS = $(TAU_IBM_MPI_FLIBS) #ENDIF# -TAU_MPI_LIBS_FLAGS = $(TAU_MPI_LIB) #ENDIF##MPI# -TAU_MPI_FLIBS_FLAGS = $(TAU_MPI_FLIB) #ENDIF##MPI# -TAU_MPI_LIBS = $(TAU_MPI_LIBS_FLAGS) #ENDIF##MPI# -TAU_MPI_FLIBS = $(TAU_MPI_FLIBS_FLAGS) #ENDIF##MPI# - -#SP1#TAUMPILIBS = $(TAU_MPI_LIBS) #ENDIF# -#SP1#TAUMPIFLIBS = $(TAU_MPI_FLIBS) #ENDIF# -############################################# -#SHMEM#TAU_SHMEM_OBJS = TauShmemCray.o #ENDIF# -#SP1#TAU_SHMEM_OBJS = TauShmemTurbo.o #ENDIF# -#GPSHMEM#TAU_SHMEM_OBJS = TauShmemGpshmem.o #ENDIF# - -TAU_SHMEM_INCLUDE = $(TAU_SHMEM_INC) - -TAU_SHMEM_LIBS = -L$(TAU_PREFIX_INSTALL_DIR)/$(CONFIG_ARCH)/ -lTauShmem$(TAU_CONFIG) $(TAU_SHMEM_LIB) -############################################# -# TAU COMPILER SHELL SCRIPT OPTIONS -TAUCOMPILEROPTS= -optPdtDir="$(PDTDIR)/${PDTARCHDIR}"\ - -optPdtCOpts="$(TAU_INCLUDE) $(TAU_DEFS) $(TAU_MPI_INCLUDE)"\ - -optPdtCxxOpts="$(TAU_INCLUDE) $(TAU_DEFS) $(TAU_MPI_INCLUDE)"\ - -optTauInstr="$(TAU_BIN_DIR)/tau_instrumentor" \ - -optNoMpi \ - -optOpariDir="$(OPARIDIR)" -optOpariTool="$(TAU_OPARI_TOOL)" \ - -optTauCC="$(TAU_CC)" \ - -optTauIncludes="$(TAU_INCLUDE) $(TAU_MPI_INCLUDE)" \ - -optTauDefs="$(TAU_DEFS)" \ - -optTauCompile="$(TAU_INCLUDE) $(TAU_MPI_INCLUDE) $(TAU_DEFS) "\ - -optLinking="$(TAU_MPI_FLIBS) $(TAU_LIBS) $(TAU_LDFLAGS) $(TAU_CXXLIBS)"\ - -optSharedLinking="$(TAU_MPI_FLIBS) $(TAU_EXLIBS) $(TAU_LDFLAGS) $(TAU_CXXLIBS)"\ - $(TAU_COMPILER_EXTRA_OPTIONS) \ - -optIncludeMemory="$(TAU_INCLUDE_MEMORY)" -############################################# - -TAU_SHAREDLIBS=$(TAUHELPER) -L$(TAU_LIB_DIR) -lTAU $(TAU_LINKER_OPTS) $(TAU_LINKER_SHOPTS) -SHAREDEXTRAS= -#FORCESHARED#SHAREDEXTRAS=-optSharedLinkReset="$(TAU_SHAREDLIBS) $(TAU_LDFLAGS) $(TAU_CXXLIBS) $(TAU_MPI_NOWRAP_FLIB)" -optShared #ENDIF# -TAU_COMPILER=$(TAU_BIN_DIR)/tau_compiler.sh $(TAUCOMPILEROPTS) $(SHAREDEXTRAS) -############################################# -# These options could be included in the application Makefile as -#CFLAGS = $(TAUDEFS) $(TAUINC) -# -#LIBS = $(TAULIBS) -# -# To run the application without Profiling/Tracing use -#CFLAGS = $(TAUINC) -# Don't use TAUDEFS but do include TAUINC -# Also ignore TAULIBS when Profiling/Tracing is not used. -############################################# - diff --git a/source/unres/src_MD-M/Makefile.tau-mpi-pdt-pgi.org b/source/unres/src_MD-M/Makefile.tau-mpi-pdt-pgi.org deleted file mode 100755 index 5f0dd3a..0000000 --- a/source/unres/src_MD-M/Makefile.tau-mpi-pdt-pgi.org +++ /dev/null @@ -1,836 +0,0 @@ -#**************************************************************************** -#* TAU Portable Profiling Package ** -#* http://www.cs.uoregon.edu/research/tau ** -#**************************************************************************** -#* Copyright 1997-2002 ** -#* Department of Computer and Information Science, University of Oregon ** -#* Advanced Computing Laboratory, Los Alamos National Laboratory ** -#**************************************************************************** -####################################################################### -## pC++/Sage++ Copyright (C) 1993,1995 ## -## Indiana University University of Oregon University of Rennes ## -####################################################################### - -####################################################################### -# This is a sample Makefile that contains the Profiling and Tracing -# options. Makefiles of other applications and libraries (not included -# in this distribution) should include this Makefile. -# It defines the following variables that should be added to CFLAGS -# TAU_INCLUDE - Include path for tau headers -# TAU_DEFS - Defines that are needed for tracing and profiling only. -# And for linking add to LIBS -# TAU_LIBS - TAU Tracing and Profiling library libprof.a -# -# When the user needs to turn off tracing and profiling and run the -# application without any runtime overhead of instrumentation, simply -# remove TAUDEFS and TAULIBS from CFLAGS and LIBS respectively but keep -# TAUINC. -####################################################################### - -########### Automatically modified by the configure script ############ -CONFIG_ARCH=xt3 -TAU_ARCH=xt3 -CONFIG_CC=qk-pgcc -CONFIG_CXX=qk-pgCC -TAU_CC_FE=$(CONFIG_CC) -#BGL#TAU_CC_FE=xlc #ENDIF# -#BGP#TAU_CC_FE=xlc #ENDIF# -TAU_CC_FE=gcc #ENDIF##CATAMOUNT# -#SC_GFORTRAN#TAU_CC_FE=gcc #ENDIF# -#SC_PATHSCALE#TAU_CC_FE=gcc #ENDIF# -PCXX_OPT=-g -USER_OPT= -EXTRADIR=/opt/pgi/6.1.4/linux86-64/6.1/bin/.. -EXTRADIRCXX= -TAUROOT=/usr/local/packages/TAU-2.17/tau-2.17 -TULIPDIR= -TAUEXTRASHLIBOPTS= -TAUGCCLIBOPTS= -TAUGCCLIBDIR= -PCLDIR= -PAPIDIR= -PAPISUBDIR= -CHARMDIR= -PDTDIR=/usr/local/packages/TAU-2.17/tau-2.17/../pdtoolkit-3.12 -PDTCOMPDIR= -DYNINSTDIR= -JDKDIR= -SLOG2DIR= -OPARIDIR= -TAU_OPARI_TOOL= -EPILOGDIR= -EPILOGBINDIR= -EPILOGINCDIR= -EPILOGLIBDIR= -EPILOGEXTRALINKCMD= -VAMPIRTRACEDIR= -KTAU_INCDIR= -KTAU_INCUSERDIR= -KTAU_LIB= -KTAU_KALLSYMS_PATH= -PYTHON_INCDIR= -PYTHON_LIBDIR= -PERFINCDIR= -PERFLIBDIR= -PERFLIBRARY= -TAU_SHMEM_INC= -TAU_SHMEM_LIB= -TAU_CONFIG=-mpi-pdt-pgi -TAU_MPI_INC=-I/opt/xt-mpt/default/mpich2-64/P2/include -TAU_MPI_LIB=/usr/local/packages/TAU-2.17/tau-2.17/xt3/lib/libTauMpi$(TAU_CONFIG).a -L/opt/xt-mpt/default/mpich2-64/P2/lib -lrt -lmpichcxx -lmpich -lrt -TAU_MPI_FLIB=-L/opt/xt-mpt/default/mpich2-64/P2/lib -L/usr/local/packages/TAU-2.17/tau-2.17/xt3/lib/libTauMpi$(TAU_CONFIG).a -lrt -lmpichcxx -lmpich -lrt -TAU_MPILIB_DIR=/opt/xt-mpt/default/mpich2-64/P2/lib -TAU_MPI_NOWRAP_LIB= -L/opt/xt-mpt/default/mpich2-64/P2/lib -lrt -lmpichcxx -lmpich -lrt -TAU_MPI_NOWRAP_FLIB=-L/opt/xt-mpt/default/mpich2-64/P2/lib -lrt -lmpichcxx -lmpich -lrt -FULL_CXX=/opt/xt-pe/1.5.47/bin/snos64/qk-pgCC -FULL_CC=/opt/xt-pe/1.5.47/bin/snos64/qk-pgcc -TAU_PREFIX_INSTALL_DIR=/usr/local/packages/TAU-2.17/tau-2.17 - -TAU_BIN_DIR=$(TAU_PREFIX_INSTALL_DIR)/$(CONFIG_ARCH)/bin -TAU_INC_DIR=$(TAU_PREFIX_INSTALL_DIR)/include -TAU_LIB_DIR=$(TAU_PREFIX_INSTALL_DIR)/$(CONFIG_ARCH)/lib - -####################################################################### - -#ENABLE64BIT#ABI = -64 #ENDIF# -#ENABLEN32BIT#ABI = -n32 #ENDIF# -#ENABLE32BIT#ABI = -32 #ENDIF# - -####################################################################### -#SP1#IBM_XLC_ABI = -q32 #ENDIF# -#SP1#IBM_GNU_ABI = -maix32 #ENDIF# -#IBM64#IBM_XLC_ABI = -q64 #ENDIF# -#IBM64#IBM_GNU_ABI = -maix64 #ENDIF# -#IBM64LINUX#IBM_XLC_ABI = -q64 #ENDIF# -#IBM64LINUX#IBM_GNU_ABI = -m64 #ENDIF# -#SUNX86_64#SUN_GNU_ABI = -m64 #ENDIF# -#SUNX86_64#SUN_CC_ABI = -xarch=amd64 #ENDIF# -#MIPS32LINUX#SC_GNU_ABI = -mabi=n32 #ENDIF# -#MIPS32LINUX#SC_PATH_ABI = -n32 #ENDIF# -#MIPS64LINUX#SC_GNU_ABI = -mabi=64 #ENDIF# -#MIPS64LINUX#SC_PATH_ABI = -64 #ENDIF# -#GNU#SC_ABI = $(SC_GNU_ABI) #ENDIF# -#USE_PATHCC#SC_ABI = $(SC_PATH_ABI) #ENDIF# -#MIPS32#ABI = $(SC_ABI) #ENDIF# -#MIPS64#ABI = $(SC_ABI) #ENDIF# - -#USE_IBMXLC#IBM_ABI = $(IBM_XLC_ABI) #ENDIF# -#GNU#IBM_ABI = $(IBM_GNU_ABI) #ENDIF# -#SP1# ABI = $(IBM_ABI) #ENDIF# -#PPC64# ABI = $(IBM_ABI) #ENDIF# -#SOLARIS64#SUN_GNU_ABI = -mcpu=v9 -m64 #ENDIF# -#SOLARIS64#SUN_CC_ABI = -xarch=v9 -xcode=pic32 #ENDIF# -#SOL2CC#SUN_ABI = $(SUN_CC_ABI) #ENDIF# -#GNU#SUN_ABI = $(SUN_GNU_ABI) #ENDIF# -#SOL2#ABI = $(SUN_ABI) #ENDIF# -#SUNX86_64#ABI = $(SUN_ABI) #ENDIF# -#FORCEIA32#ABI = -m32#ENDIF# -####################################################################### -F90_ABI = $(ABI) -#IBM64_FORTRAN#F90_ABI = -q64 #ENDIF# -####################################################################### - -############# Standard Defines ############## -TAU_CC = $(CONFIG_CC) $(ABI) $(ISA) -TAU_CXX = $(CONFIG_CXX) $(ABI) $(ISA) $(USER_OPT) -TAU_RUN_CC = $(FULL_CC) $(ABI) $(ISA) -TAU_RUN_CXX = $(FULL_CXX) $(ABI) $(ISA) -TAU_INSTALL = /bin/cp -TAU_SHELL = /bin/sh -LSX = .a -############################################# -# JAVA DEFAULT ARCH -############################################# -JDKARCH = linux -#COMPAQ_ALPHA#JDKARCH = alpha #ENDIF# -#SOL2#JDKARCH = solaris #ENDIF# -#SGIMP#JDKARCH = irix #ENDIF# -#SP1#JDKARCH = aix #ENDIF# -#T3E#JDKARCH = cray #ENDIF# -############################################# -# JAVA OBJECTS -############################################# -#JAVA#TAU_JAVA_O = TauJava.o TauJAPI.o #ENDIF# -#JAVA#TAUJAPI = Profile.class #ENDIF# - - -############################################# -# OpenMP OBJECTS -############################################# -#OPENMP#OPENMP_O = OpenMPLayer.o #ENDIF# - -############################################# -# Opari OBJECTS -############################################# -#OPARI#OPARI_O = TauOpari.o #ENDIF# -#KOJAKOPARI#OPARI_O = TauKojakOpari.o #ENDIF# -#EPILOG#OPARI_O = #ENDIF# -#VAMPIRTRACE#OPARI_O = #ENDIF# -#GNU#OPARI_O = #ENDIF# - -############################################# -# CallPath OBJECTS -############################################# -#PROFILECALLPATH#CALLPATH_O = TauCallPath.o #ENDIF# -#PROFILEPARAM#PARAM_O = ProfileParam.o #ENDIF# - -############################################# -# Python Binding OBJECTS -############################################# -#PYTHON#PYTHON_O = PyGroups.o PyExceptions.o PyDatabase.o PyBindings.o PyTimer.o PyTau.o #ENDIF# - -############################################# -# DYNINST DEFAULT ARCH -############################################# -DYNINST_PLATFORM = $(PLATFORM) - - -#PCL##include $(TAU_INC_DIR)/makefiles/PCLMakefile.stub #ENDIF# - -############# OpenMP Fortran Option ######## -#OPENMP#TAU_F90_OPT = -mp #ENDIF# -#SOL2CC_OPENMP#TAU_F90_OPT = -xopenmp #ENDIF# -#SUNCC_OPENMP#TAU_F90_OPT = -xopenmp=parallel #ENDIF# -#COMPAQCXX_OPENMP#TAU_F90_OPT = -omp #ENDIF# -#IBMXLC_OPENMP#TAU_F90_OPT = -qsmp=omp #ENDIF# -#GUIDE#TAU_F90_OPT = #ENDIF# -#PGIOPENMP#TAU_F90_OPT = -mp #ENDIF# -#INTELOPENMP#TAU_F90_OPT = -openmp #ENDIF# -#HITACHI_OPENMP#TAU_F90_OPT = #ENDIF# - -#THREADSAFE_COMPILERS#TAU_R =_r #ENDIF# - -############# Fortran Compiler ############# -#GNU_FORTRAN#TAU_F90 = g77 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#GNU_GFORTRAN#TAU_F90 = gfortran $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#G95_FORTRAN#TAU_F90 = g95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#SC_GFORTRAN#TAU_F90 = scgfortran $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#SGI_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#IBM_FORTRAN#TAU_F90 = xlf90$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#BGP#TAU_F90 = bgxlf90$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#BGL#TAU_F90 = blrts_xlf90$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#IBM64_FORTRAN#TAU_F90 = xlf90$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#IBMXLFAPPLE#TAU_F90 = xlf90$(TAU_R) $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#CRAY_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#CRAY_X1_FORTRAN#TAU_F90 = ftn $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -TAU_F90 = pgf90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF##PGI_FORTRAN# -#CRAYCNL#TAU_F90 = ftn $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -TAU_F90 = qk-pgf90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF##PGI_CATAMOUNT# -#ABSOFT_FORTRAN#TAU_F90 = f90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#LAHEY_FORTRAN#TAU_F90 = lf95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#LAHEY64_FORTRAN#TAU_F90 = lf95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#NAGWARE_FORTRAN#TAU_F90 = f95 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#FUJITSU_FORTRAN#TAU_F90 = F90 $(F90_ABI) $(TAU_F90_OPT) #ENDIF# -#FUJITSU_SOLARIS#TAU_F90 = f90 $(F90_ABI) 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-#APPLECXX#PROFILEOPT10 = -DTAU_GNU -DTAU_DOT_H_LESS_HEADERS -fPIC #ENDIF# -#SOL2CC#PROFILEOPT10 = -DTAU_SOL2CC -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#SUNCC#PROFILEOPT10 = -DTAU_SOL2CC -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#USE_PATHCC#PROFILEOPT10 = -DTAU_DOT_H_LESS_HEADERS -fPIC -DTAU_PATHSCALE #ENDIF# -#OPEN64ORC#PROFILEOPT10 = -DTAU_DOT_H_LESS_HEADERS -DTAU_OPEN64ORC -fpic #ENDIF# -#CALLSTACK#PROFILEOPT11 = -DPROFILE_CALLSTACK #ENDIF# -#PGI1.7#PROFILEOPT12 = -DPGI #ENDIF# -#CRAYKAI#PROFILEOPT12 = -DCRAYKAI #ENDIF# -#HP_FORTRAN#PROFILEOPT12 = -DHP_FORTRAN #ENDIF# -#CRAYCC#PROFILEOPT13 = -h instantiate=used -DCRAYCC -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#CRAYX1CC#PROFILEOPT13 = -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#SGICC#TAU_CXX = $(CONFIG_CXX) $(ABI) $(ISA) $(USER_OPT) -LANG:std #ENDIF# -#INTELCXXLIBICC#TAU_CXX = $(CONFIG_CXX) $(ABI) $(ISA) $(USER_OPT) -cxxlib-icc #ENDIF# -#PTHREAD_AVAILABLE#PROFILEOPT15 = -DPTHREADS #ENDIF# -#COMPAQCXX_PTHREAD#PROFILEOPT15 = -DPTHREADS -pthread #ENDIF# 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#ENDIF# -#JAVA#THR_O = JavaThreadLayer.o #ENDIF# -#TULIPTHREADS#THR_O = TulipThreadLayer.o #ENDIF# -#LINUXTIMERS#PLATFORM_O = TauLinuxTimers.o #ENDIF# -#TULIPTHREADS#PROFILEOPT17 = -I$(TULIPDIR)/include -I$(TULIPDIR)/Tuliplib #ENDIF# -#SMARTS#PROFILEOPT17 = -I$(TULIPDIR)/include -I$(TULIPDIR)/lib -I$(TULIPDIR)/machine-specific/$(HOSTTYPE) #ENDIF# -#SMARTS#PROFILEOPT18 = -DSMARTS #ENDIF# -#KAI#PROFILEOPT19 = -DKAI -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#USE_DECCXX#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#SGICC#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#USE_INTELCXX#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS -fPIC #ENDIF# -#USE_NECCXX#PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS #ENDIF# -PROFILEOPT19 = -DTAU_DOT_H_LESS_HEADERS -fPIC #ENDIF##PGI# -#ACC#PROFILEOPT19 = -AA +z -DTAU_DOT_H_LESS_HEADERS -DTAU_HPUX #ENDIF# -#FUJITSU#PROFILEOPT19 = -DFUJITSU -DTAU_DOT_H_LESS_HEADERS #ENDIF# -#KAINOEX#PROFILEOPT20 = --no_exceptions #ENDIF# -#SGICCNOEX#PROFILEOPT20 = -LANG:exceptions=off 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-#COMPENSATE#PROFILEOPT41 = -DTAU_COMPENSATE #ENDIF# -#MUSE_EVENT#PROFILEOPT42 = -DTAU_MUSE_EVENT #ENDIF# -#MUSE_MULTIPLE#PROFILEOPT43 = -DTAU_MUSE_MULTIPLE #ENDIF# -#DYNINST41##PROFILEOPT44 = -DTAU_DYNINST41BUGFIX #ENDIF# -# DyninstAPI v4.2.1 fixes the bug, so we don't need OPT44 anymore -#PROFILEMEMORY#PROFILEOPT45 = -DTAU_PROFILEMEMORY #ENDIF# -PROFILEOPT46 = -DTAU_MPIGREQUEST #ENDIF##MPIGREQUEST# -#MPIOREQUEST#PROFILEOPT47 = -DTAU_MPIOREQUEST #ENDIF# -PROFILEOPT48 = -DTAU_MPIDATAREP #ENDIF##MPIDATAREP# -PROFILEOPT49 = -DTAU_MPIERRHANDLER #ENDIF##MPIERRHANDLER# -PROFILEOPT50 = -DTAU_CATAMOUNT #ENDIF##CATAMOUNT# -#MPICONSTCHAR#PROFILEOPT51 = -DTAU_MPICONSTCHAR #ENDIF# -PROFILEOPT52 = -DTAU_MPIATTRFUNCTION #ENDIF##MPIATTR# -PROFILEOPT53 = -DTAU_MPITYPEEX #ENDIF##MPITYPEEX# -PROFILEOPT54 = -DTAU_MPIADDERROR #ENDIF##MPIADDERROR# -#MPINEEDSTATUSCONV#PROFILEOPT55 = -DTAU_MPI_NEEDS_STATUS #ENDIF# - -#DEPTHLIMIT#PROFILEOPT56 = -DTAU_DEPTH_LIMIT #ENDIF# -#TAU_CHARM#PROFILEOPT57 = -DTAU_CHARM -I$(CHARMDIR)/include #ENDIF# -#PROFILEHEADROOM#PROFILEOPT58 = -DTAU_PROFILEHEADROOM #ENDIF# -#JAVACPUTIME#PROFILEOPT59 = -DJAVA_CPU_TIME #ENDIF# -PROFILEOPT60 = -DTAU_LARGEFILE -D_LARGEFILE64_SOURCE #ENDIF##TAU_LARGEFILE# -#SHMEM#PROFILEOPT61 = -DTAU_SHMEM #ENDIF# -#KTAU#PROFILEOPT62 = -DTAUKTAU -DKTAU_USER_SRC_COMPILE -I$(KTAU_INCDIR) -I$(KTAU_INCUSERDIR) -DKTAU_INCUSERDIR=\"$(KTAU_INCUSERDIR)\" -DKTAU_KALLSYMS_PATH=\"$(KTAU_KALLSYMS_PATH)\" #ENDIF# -#KTAU_MERGE#PROFILEOPT63 = -DTAUKTAU_MERGE -DKTAU_USER_SRC_COMPILE -I$(KTAU_INCDIR) -DKTAU_INCUSERDIR=\"$(KTAU_INCUSERDIR)\" -DKTAU_KALLSYMS_PATH=\"$(KTAU_KALLSYMS_PATH)\" #ENDIF# -#FREEBSD#PROFILEOPT64 = -DTAU_FREEBSD #ENDIF# -#PROFILEPARAM#PROFILEOPT65 = -DTAU_PROFILEPARAM #ENDIF# -#IBMMPI#PROFILEOPT66 = -DTAU_IBM_MPI #ENDIF# -PROFILEOPT67 = -DTAU_WEAK_MPI_INIT #ENDIF##WEAKMPIINIT# -#LAMPI#PROFILEOPT68 = -DTAU_LAMPI #ENDIF# -PROFILEOPT68 = -DMPICH_IGNORE_CXX_SEEK #ENDIF##MPICH_IGNORE_CXX_SEEK# -PROFILEOPT73 = -DTAU_MPICH2_MPI_IN_PLACE #ENDIF##MPICH2_MPI_INPLACE# - - -############# RENCI Scalable Trace Lib Options ############# -STFF_DIR= -SDDF_DIR= -#RENCI_STFF#PROFILEOPT69 = -DRENCI_STFF -I$(STFF_DIR)/include #ENDIF# -#RENCI_STFF#TAU_LINKER_OPT11 = -L$(STFF_DIR)/lib -lstff -L$(SDDF_DIR)/lib -lPablo $(TAU_MPI_LIB) #ENDIF# -#RENCI_STFF#RENCI_STFF_O = RenciSTFF.o #ENDIF# - -############# KTAU (again) ############# -#KTAU_SHCTR#PROFILEOPT70 = -DTAUKTAU_SHCTR -DKTAU_USER_SRC_COMPILE -I$(KTAU_INCDIR) -DKTAU_INCUSERDIR=\"$(KTAU_INCUSERDIR)\" -DKTAU_KALLSYMS_PATH=\"$(KTAU_KALLSYMS_PATH)\" #ENDIF# -#KTAU#TAU_LINKER_OPT12 = -L$(KTAU_LIB) -lktau #ENDIF# - -#MIPS32LINUX#PROFILEOPT71 = -D_ABIN32=2 -D_MIPS_SIM=_ABIN32 #ENDIF# - -#BGL#PROFILEOPT72 = -DTAU_BGL -I/bgl/BlueLight/ppcfloor/bglsys/include #ENDIF# - -#For F90 support for all platforms -FWRAPPER = TauFMpi.o -MPI2EXTENSIONS = TauMpiExtensions.o #ENDIF##MPI2# -#CRAYX1CC#MPI2EXTENSIONS = #ENDIF# - -#SGICOUNTERS#LEXTRA = -lperfex #ENDIF# -#ALPHATIMERS#LEXTRA = -lrt #ENDIF# 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Let C++ be the linker. - -############################################## -############# TAU Options #################### -TAUDEFS = $(PROFILEOPTS) - -TAUINC = -I$(TAU_INC_DIR) - -TAULIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -ltau$(TAU_CONFIG) $(TAU_LINKER_OPTS) - -TAUMPILIBS = $(TAU_MPI_LIB) - -TAUMPIFLIBS = $(TAU_MPI_FLIB) - -### ACL S/W requirement -TAU_DEFS = $(TAUDEFS) - -TAU_INCLUDE = -I$(TAU_INC_DIR) -#PERFLIB#TAU_INCLUDE = -I$(PERFINCDIR) #ENDIF# -#PERFLIB#TAU_DEFS = #ENDIF# -#PERFLIB#TAU_COMPILER_EXTRA_OPTIONS=-optTau=-p #ENDIF# - -TAU_INCLUDE_MEMORY = -I$(TAU_INC_DIR)/Memory -#IBMXLCAPPLE#TAU_INCLUDE_MEMORY = -I$(TAU_INC_DIR)/MemoryWrapper #ENDIF# -#APPLECXX#TAU_INCLUDE_MEMORY = -I$(TAU_INC_DIR)/MemoryWrapper #ENDIF# - -TAU_LIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -ltau$(TAU_CONFIG) $(TAU_LINKER_OPTS) -#PERFLIB#TAU_LIBS = #ENDIF# - -TAU_SHLIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTAUsh$(TAU_CONFIG) $(TAU_LINKER_OPTS) $(TAU_LINKER_SHOPTS) $(TAU_MPI_LIB) -#PERFLIB#TAU_SHLIBS = #ENDIF# -TAU_EXLIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTAU $(TAU_LINKER_OPTS) $(TAU_LINKER_SHOPTS) $(TAU_MPI_LIB) - -TAU_SHLIBS_NOSHOPTS = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTAUsh$(TAU_CONFIG) $(TAU_LINKER_OPTS) - -TAU_DISABLE = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTauDisable - -TAU_MPI_INCLUDE = $(TAU_MPI_INC) - -TAU_MPI_LIBS = $(TAU_MPI_LIB) - -TAU_MPI_FLIBS = $(TAU_MPI_FLIB) - -## TAU TRACE INPUT LIBRARY (can build a trace converter using TAU TIL) -TAU_TRACE_INPUT_LIB = -L$(TAU_LIB_DIR) -lTAU_traceinput$(TAU_CONFIG) - -## Don't include -lpthread or -lsmarts. Let app. do that. -############################################# -## IBM SPECIFIC CHANGES TO TAU_MPI_LIBS -#SP1#TAU_MPI_LDFLAGS = $(TAU_IBM_LD_FLAGS) #ENDIF# -TAU_LDFLAGS = $(TAU_MPI_LDFLAGS) #ENDIF##MPI# -#SP1#TAU_IBM_MPI_LIBS = $(TAU_MPI_LIB) -L$(TAU_MPILIB_DIR)/ip -lvtd$(TAU_MPI_R_SUFFIX) #ENDIF# -#SP1#TAU_IBM_FMPI_LIBS = $(TAU_MPI_FLIB) -L$(TAU_MPILIB_DIR)/ip -lvtd$(TAU_MPI_R_SUFFIX) #ENDIF# -#SP1#TAU_MPI_LIBS_FLAGS= $(TAU_IBM_MPI_LIBS) #ENDIF# -#SP1#TAU_MPI_FLIBS_FLAGS = $(TAU_IBM_MPI_FLIBS) #ENDIF# -TAU_MPI_LIBS_FLAGS = $(TAU_MPI_LIB) #ENDIF##MPI# -TAU_MPI_FLIBS_FLAGS = $(TAU_MPI_FLIB) #ENDIF##MPI# -TAU_MPI_LIBS = $(TAU_MPI_LIBS_FLAGS) #ENDIF##MPI# -TAU_MPI_FLIBS = $(TAU_MPI_FLIBS_FLAGS) #ENDIF##MPI# - -#SP1#TAUMPILIBS = $(TAU_MPI_LIBS) #ENDIF# -#SP1#TAUMPIFLIBS = $(TAU_MPI_FLIBS) #ENDIF# -############################################# -#SHMEM#TAU_SHMEM_OBJS = TauShmemCray.o #ENDIF# -#SP1#TAU_SHMEM_OBJS = TauShmemTurbo.o #ENDIF# -#GPSHMEM#TAU_SHMEM_OBJS = TauShmemGpshmem.o #ENDIF# - -TAU_SHMEM_INCLUDE = $(TAU_SHMEM_INC) - -TAU_SHMEM_LIBS = -L$(TAU_PREFIX_INSTALL_DIR)/$(CONFIG_ARCH)/ -lTauShmem$(TAU_CONFIG) $(TAU_SHMEM_LIB) -############################################# -# TAU COMPILER SHELL SCRIPT OPTIONS -TAUCOMPILEROPTS= -optPdtDir="$(PDTDIR)/${PDTARCHDIR}"\ - -optPdtCOpts="$(TAU_INCLUDE) $(TAU_DEFS) $(TAU_MPI_INCLUDE)"\ - -optPdtCxxOpts="$(TAU_INCLUDE) $(TAU_DEFS) $(TAU_MPI_INCLUDE)"\ - -optTauInstr="$(TAU_BIN_DIR)/tau_instrumentor" \ - -optNoMpi \ - -optOpariDir="$(OPARIDIR)" -optOpariTool="$(TAU_OPARI_TOOL)" \ - -optTauCC="$(TAU_CC)" \ - -optTauIncludes="$(TAU_INCLUDE) $(TAU_MPI_INCLUDE)" \ - -optTauDefs="$(TAU_DEFS)" \ - -optTauCompile="$(TAU_INCLUDE) $(TAU_MPI_INCLUDE) $(TAU_DEFS) "\ - -optLinking="$(TAU_MPI_FLIBS) $(TAU_LIBS) $(TAU_LDFLAGS) $(TAU_CXXLIBS)"\ - -optSharedLinking="$(TAU_MPI_FLIBS) $(TAU_EXLIBS) $(TAU_LDFLAGS) $(TAU_CXXLIBS)"\ - $(TAU_COMPILER_EXTRA_OPTIONS) \ - -optIncludeMemory="$(TAU_INCLUDE_MEMORY)" -############################################# - -TAU_SHAREDLIBS=$(TAUHELPER) -L$(TAU_LIB_DIR) -lTAU $(TAU_LINKER_OPTS) $(TAU_LINKER_SHOPTS) -SHAREDEXTRAS= -#FORCESHARED#SHAREDEXTRAS=-optSharedLinkReset="$(TAU_SHAREDLIBS) $(TAU_LDFLAGS) $(TAU_CXXLIBS) $(TAU_MPI_NOWRAP_FLIB)" -optShared #ENDIF# -TAU_COMPILER=$(TAU_BIN_DIR)/tau_compiler.sh $(TAUCOMPILEROPTS) $(SHAREDEXTRAS) -############################################# -# These options could be included in the application Makefile as -#CFLAGS = $(TAUDEFS) $(TAUINC) -# -#LIBS = $(TAULIBS) -# -# To run the application without Profiling/Tracing use -#CFLAGS = $(TAUINC) -# Don't use TAUDEFS but do include TAUINC -# Also ignore TAULIBS when Profiling/Tracing is not used. -############################################# - diff --git a/source/unres/src_MD-M/Makefile_aix_xlf b/source/unres/src_MD-M/Makefile_aix_xlf deleted file mode 100644 index 8fe4624..0000000 --- a/source/unres/src_MD-M/Makefile_aix_xlf +++ /dev/null @@ -1,112 +0,0 @@ -CPPFLAGS = -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DSPLITELE -WF,-DISNAN -WF,-DAIX -#-DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -INSTALL_DIR = -# -FC= mpxlf90 -qfixed -w - -OPT = -q64 - -FFLAGS = -c ${OPT} -O3 -FFLAGS1 = -c ${OPT} -O2 -FFLAGS2 = -c ${OPT} -O -FFLAGSE = -c ${OPT} -O4 - - -BIN = ${HOME}/UNRES/bin/unres_MD.exe -LIBS = -qipa - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -objectCSA = unres_CSA.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o energy_p_new.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD.o REMD.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split.o \ - q_measure.o gnmr1.o - -unresCSA: ${objectCSA} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${objectCSA} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - /bin/rm *.il - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F diff --git a/source/unres/src_MD-M/Makefile_bigben b/source/unres/src_MD-M/Makefile_bigben deleted file mode 100644 index 8d961fa..0000000 --- a/source/unres/src_MD-M/Makefile_bigben +++ /dev/null @@ -1,138 +0,0 @@ -# -FC= ftn -OPT = -fast \ --Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ --Mprefetch=distance:8,nta - -#OPT = -C -g -#OPT1 = -g -fast -OPT1 = ${OPT} -#OPT2 = -fast -OPT2 = ${OPT} -OPTE = ${OPT} - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = ${FFLAGS} - -CFLAGS = -DSGI -c - -BIN = ../bin/unres_MD_Tc_procor-newmat-novec-noparint_barrier_corr-split.exe -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI \ - -DSPLITELE -DPROCOR -DAMD64 -DLANG0 \ -#-DTIMING \ -#-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DPARVEC #-DPARINT -DPARINTDER - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-M/Makefile_bigben-oldparm b/source/unres/src_MD-M/Makefile_bigben-oldparm deleted file mode 100644 index 14a4ab4..0000000 --- a/source/unres/src_MD-M/Makefile_bigben-oldparm +++ /dev/null @@ -1,136 +0,0 @@ -# -FC= ftn -OPT = -fast \ --Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ --Mprefetch=distance:8,nta - -#OPT = -C -g -#OPT1 = -g -fast -OPT1 = -fast -OPT2 = -fast -OPT2 = ${OPT} -OPTE = ${OPT} - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = ${FFLAGS} - -CFLAGS = -DSGI -c - -BIN = ../bin/unres_MD_Tc_procor-newmat-novec-noparint_barrier_corr-split-oldparm.exe -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI \ - -DSPLITELE -DPROCOR -DAMD64 -DLANG0 \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-M/Makefile_bigben-tau b/source/unres/src_MD-M/Makefile_bigben-tau deleted file mode 100644 index ee02905..0000000 --- a/source/unres/src_MD-M/Makefile_bigben-tau +++ /dev/null @@ -1,137 +0,0 @@ -# -#FC= ftn -TAU_MAKEFILE=/usr/local/packages/TAU-2.17/tau-2.17/xt3/lib/Makefile.tau-mpi-pdt-pgi -FC=tau_f90.sh -OPT = -fast \ --Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ --Mprefetch=distance:8,nta - -#OPT = -C -g -#OPT1 = -g -fast -OPT1 = -fast -OPT2 = -fast -OPT2 = ${OPT} -OPTE = ${OPT} - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = ${FFLAGS} - -CFLAGS = -DSGI -c - -BIN = ../bin/unres_MD_Tc_procor-newmat-noparint-barrier-tau.exe -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI \ - -DSPLITELE -DPROCOR -DAMD64 -DLANG0 -DPARVEC - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.pp.[fF] *.pp.inst.[fF] - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-M/Makefile_intrepid b/source/unres/src_MD-M/Makefile_intrepid deleted file mode 100644 index 2b57f9e..0000000 --- a/source/unres/src_MD-M/Makefile_intrepid +++ /dev/null @@ -1,151 +0,0 @@ -# -FC=/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -OPT = -O4 -qarch=450 -qtune=450 -#OPT = -O3 -qarch=450 -qtune=450 -qdebug=function_trace -#OPT = -O -qarch=450 -qtune=450 -#OPT = -O0 -C -g -qarch=450 -qtune=450 #-qdebug=function_trace -#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ -#-Mprefetch=distance:8,nta - -#OPT1 = -O -g -qarch=450 -qtune=450 -#OPT1 = -O -g -qarch=450 -qtune=450 -qdebug=function_trace -OPT1 = ${OPT} -#OPT2 = -O2 -qarch=450 -qtune=450 -#OPT2 = -O2 -qarch=450 -qtune=450 -qdebug=function_trace -OPT2 = ${OPT} -#OPTE = -O4 -qarch=450 -qtune=450 -#OPTE = -O4 -qarch=450 -qtune=450 -OPTE=${OPT} - -CFLAGS = -c -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = -c ${OPTE} -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_MD_Tc_procor-newparm-O4-parcorr.exe -#BIN = ../bin/unres_MD_Tc_procor-newparm-O4-PARINT-parcorr.exe -#BIN = ../bin/unres_MD_Tc_procor-newparm-parvecmatint-O4-notau1.exe -#BIN = ../bin/unres_MD_Tc_procor-newparm-O4-notau1.exe -#LIBS = xdrf/libxdrf.a /home/liwo/UNRES/LIB/libmemmon.a -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI \ - -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0 -#-WF,-DPARINT -WF,-DPARINTDER -#-WF,-DPARVEC -WF,-DPARMAT -WF,-DMATGATHER - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -obj: ${object} - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - ${CC} -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} ${CPPFLAGS} eigen.f - -blas.o : blas.f - ${FC} ${FFLAGS1} ${CPPFLAGS} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} ${CPPFLAGS} add.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c - -compinfo: compinfo.c - ${CC} ${CFLAGS} compinfo.c diff --git a/source/unres/src_MD-M/Makefile_jubl b/source/unres/src_MD-M/Makefile_jubl deleted file mode 100644 index 9524cd6..0000000 --- a/source/unres/src_MD-M/Makefile_jubl +++ /dev/null @@ -1,132 +0,0 @@ -CPPFLAGS = -WF,-DOLD_GINV \ - -WF,-DUNRES -WF,-DMP -WF,-DMPI \ - -WF,-DSPLITELE -WF,-DISNAN \ - -WF,-DAIX -WF,-DLANG0 -WF,-DPROCOR -#-WF,-DNOXDR -#-WF,-DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -BGLSYS = /bgl/BlueLight/ppcfloor/bglsys - -CC = /usr/bin/blrts_xlc -CPPC = /usr/bin/blrts_xlc -FC = /usr/bin/blrts_xlf90 -#-pg -g - -# try -qarch=440 first, then use -qarch=440d for 2nd FPU later on -# (SIMDization requires at least -O3) -# use -qlist -qsource with 440d and look for Parallel ASM instructions. -# -OPT= -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440d -qtune=440 -qfixed -w -qnosave -CFLAGS= -O3 -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440d -qtune=440 -FFLAGS= -c -O3 ${OPT} -# -LIBS_MPI = -lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts -LIBSF_MPI = -lmpich.rts -lfmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts - -FFLAGS1 = -c ${OPT} -O2 -FFLAGS2 = -c ${OPT} -O -FFLAGSE = -c ${OPT} -O4 - - -BIN = ${HOME}/UNRES/bin/unres_Tc_procor_150aa.rts -#BIN = ${HOME}/UNRES/bin/unres_Tc_oldginv_noprocor.rts -LIBS = ${LIBSF_MPI} xdrf/libxdrf.a -#LIBS = ${LIBSF_MPI} - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -objectCSA = unres_CSA.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o energy_p_new.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split.o \ - q_measure.o gnmr1.o - -unresCSA: ${objectCSA} - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${objectCSA} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - diff --git a/source/unres/src_MD-M/Makefile_jubl-debug b/source/unres/src_MD-M/Makefile_jubl-debug deleted file mode 100644 index d2d6c47..0000000 --- a/source/unres/src_MD-M/Makefile_jubl-debug +++ /dev/null @@ -1,141 +0,0 @@ -CPPFLAGS = -WF,-DOLD_GINV \ - -WF,-DUNRES -WF,-DMP -WF,-DMPI \ - -WF,-DSPLITELE -WF,-DISNAN \ - -WF,-DAIX -WF,-DLANG0 -WF,-DPROCOR -#-WF,-DNOXDR -#-WF,-DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -BGLSYS = /bgl/BlueLight/ppcfloor/bglsys - -CC = /usr/bin/blrts_xlc -CPPC = /usr/bin/blrts_xlc -FC = /usr/bin/blrts_xlf90 -#-pg -g - -# try -qarch=440 first, then use -qarch=440d for 2nd FPU later on -# (SIMDization requires at least -O3) -# use -qlist -qsource with 440d and look for Parallel ASM instructions. -# -OPT= -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440d -qtune=440 -qfixed -w -qnosave -CFLAGS= -O3 -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440d -qtune=440 -FFLAGS= -c -O3 ${OPT} -FFLAGS= -c -C -g ${OPT} -# -LIBS_MPI = -lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts -LIBSF_MPI = -lmpich.rts -lfmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts - -FFLAGS1 = -c ${OPT} -O2 -FFLAGS2 = -c ${OPT} -O -FFLAGSE = -c ${OPT} -O4 - - -BIN = ${HOME}/UNRES/bin/unres_Tc_procor_150aa_newparm.rts -LIBS = ${LIBSF_MPI} xdrf/libxdrf.a -#LIBS = ${LIBSF_MPI} - -ARCH = LINUX -PP = /lib/cpp -P - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${objectCSA} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -eigen.o : eigen.f - ${FC} ${FFLAGS2} ${CPPFLAGS} eigen.f - -blas.o : blas.f - ${FC} ${FFLAGS2} ${CPPFLAGS} blas.f - -add.o : add.f - ${FC} ${FFLAGS2} ${CPPFLAGS} add.f diff --git a/source/unres/src_MD-M/Makefile_jubl-opt b/source/unres/src_MD-M/Makefile_jubl-opt deleted file mode 100644 index b89fe31..0000000 --- a/source/unres/src_MD-M/Makefile_jubl-opt +++ /dev/null @@ -1,117 +0,0 @@ -CPPFLAGS = -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI \ - -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0 -#-WF,-DTIMING_ENE -WF,-DTIMING -# -WF,-DCRYST_BOND -WF,-DCRYST_THETA -WF,-DCRYST_SC - - -#FC= mpixlf77 -pg -FC= mpixlf77 -CC= bgcc - -OPT = -O3 -qarch=450d -qtune=450 - -FFLAGS = -c ${OPT} -FFLAGS1 = -c -g -O3 -qarch=450d -qtune=450 -FFLAGS2 = -c -g -O0 -qarch=450d -qtune=450 -FFLAGSE = -c -O4 -qipa -Q+scalar -qhot=simd -qarch=450d -qtune=450 - -BIN = ../bin/unres_Tc_procor_new800_jugene.exe -LIBS = xdrf/libxdrf.a -qipa - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -fitsq.o : fitsq.f - ${FC} ${FFLAGS2} fitsq.f diff --git a/source/unres/src_MD-M/Makefile_jubl-opt-oldparm b/source/unres/src_MD-M/Makefile_jubl-opt-oldparm deleted file mode 100644 index 4c883a9..0000000 --- a/source/unres/src_MD-M/Makefile_jubl-opt-oldparm +++ /dev/null @@ -1,116 +0,0 @@ -CPPFLAGS = -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI \ - -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0 \ - -WF,-DCRYST_BOND -WF,-DCRYST_THETA -WF,-DCRYST_SC -WF,-DTIMING_ENE - - -#FC= mpixlf77 -pg -FC= mpixlf77 -CC= bgcc - -OPT = -O3 -qarch=450d -qtune=450 - -FFLAGS = -c ${OPT} -FFLAGS1 = -c -g -O3 -qarch=450d -qtune=450 -FFLAGS2 = -c -g -O0 -qarch=450d -qtune=450 -FFLAGSE = -c -O4 -qipa -Q+scalar -qhot=simd -qarch=450d -qtune=450 - -BIN = ../bin/unres_Tc_procor_new700_jugene-oldparm.exe -LIBS = xdrf/libxdrf.a -qipa - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -fitsq.o : fitsq.f - ${FC} ${FFLAGS2} fitsq.f diff --git a/source/unres/src_MD-M/Makefile_lnx_ifc b/source/unres/src_MD-M/Makefile_lnx_ifc deleted file mode 100644 index fa4db65..0000000 --- a/source/unres/src_MD-M/Makefile_lnx_ifc +++ /dev/null @@ -1,104 +0,0 @@ -# mpich def -INSTALL_DIR = /usr/local/mpich-1.2.0 -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifc -OPT = -O3 -ip -w -pc64 -tpp6 - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -tpp6 -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -tpp6 -w -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -tpp6 -w -O3 -ipo -ipo_obj -pc64 -opt_report -I$(INSTALL_DIR)/include - -BIN = ${HOME}/UNRES/NEW/bin/unres_ifc8.exe -LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -openmp -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -objectCSA = unres_CSA.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o energy_p_new.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o contact.o djacob.o entmcm.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o proc_proc.o mcmf.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o -#fputrap.o zscore.o - -unresCSA: ${objectCSA} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${objectCSA} cinfo.o ${LIBS} -Wl,-Bstatic -o ${BIN} - -clean: - /bin/rm *.o - /bin/rm *.il - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.f - ${FC} ${FFLAGS} ${CPPFLAGS} test.f - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F diff --git a/source/unres/src_MD-M/Makefile_lnx_ifc10_em64 b/source/unres/src_MD-M/Makefile_lnx_ifc10_em64 deleted file mode 100644 index f2b013d..0000000 --- a/source/unres/src_MD-M/Makefile_lnx_ifc10_em64 +++ /dev/null @@ -1,128 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -## -DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/ -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -BIN = unres_Tc_procor_new_em64.exe -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/libxdrf.a -g -d2 -CA -CB - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -objectCSA = unres_CSA.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o energy_p_new.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split.o \ - q_measure3.o econstr_local.o gnmr1.o check_sc_map.o check_bond.o - -unresCSA: ${objectCSA} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FC} -static-libcxa ${OPT} ${objectCSA} cinfo.o ${LIBS} -o ${BIN} - mv ${BIN} ../bin - -clean: - /bin/rm *.o - /bin/rm *.il - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -readrtns_CSA.o : readrtns_CSA.F - ${FC} ${FFLAGS1} ${CPPFLAGS} readrtns_CSA.F - -MREMD.o : MREMD.F - ${FC} ${FFLAGS1} ${CPPFLAGS} MREMD.F - diff --git a/source/unres/src_MD-M/Makefile_lnx_ifc10_em64_galera b/source/unres/src_MD-M/Makefile_lnx_ifc10_em64_galera deleted file mode 100644 index cf0d3a5..0000000 --- a/source/unres/src_MD-M/Makefile_lnx_ifc10_em64_galera +++ /dev/null @@ -1,130 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/ -INSTALL_DIR = /opt/mpi/mvapich -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort -FCL = ${INSTALL_DIR}/bin/mpif77 -CC = cc - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_Tc_procor_new_em64-lang-D-1000.exe -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread xdrf_em64/libxdrf.a -g -d2 -CA -CB - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unresCSA: ${object} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FCL} -static-libcxa ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -clean: - /bin/rm *.o - /bin/rm *.il - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -readrtns_CSA.o : readrtns_CSA.F - ${FC} ${FFLAGS1} ${CPPFLAGS} readrtns_CSA.F - -MREMD.o : MREMD.F - ${FC} ${FFLAGS1} ${CPPFLAGS} MREMD.F - -fitsq.o : fitsq.f - ${FC} ${FFLAGS2} fitsq.f diff --git a/source/unres/src_MD-M/Makefile_lnx_ifc10_em64_galera-oldparm b/source/unres/src_MD-M/Makefile_lnx_ifc10_em64_galera-oldparm deleted file mode 100644 index 4efcbee..0000000 --- a/source/unres/src_MD-M/Makefile_lnx_ifc10_em64_galera-oldparm +++ /dev/null @@ -1,131 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -## -DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/ -INSTALL_DIR = /opt/mpi/mvapich -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort -FCL = ${INSTALL_DIR}/bin/mpif77 -CC = cc - -OPT = -O3 -ip -w - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_Tc_procor_new_em64-lang-oldparm-D-1000.exe -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread xdrf_em64/libxdrf.a -g -d2 -CA -CB - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unresCSA: ${object} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FCL} -static-libcxa ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - -clean: - /bin/rm *.o - /bin/rm *.il - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -readrtns_CSA.o : readrtns_CSA.F - ${FC} ${FFLAGS1} ${CPPFLAGS} readrtns_CSA.F - -MREMD.o : MREMD.F - ${FC} ${FFLAGS1} ${CPPFLAGS} MREMD.F - -fitsq.o : fitsq.f - ${FC} ${FFLAGS2} fitsq.f diff --git a/source/unres/src_MD-M/Makefile_lnx_ifc10_em64_mpi2 b/source/unres/src_MD-M/Makefile_lnx_ifc10_em64_mpi2 deleted file mode 100644 index c9228ca..0000000 --- a/source/unres/src_MD-M/Makefile_lnx_ifc10_em64_mpi2 +++ /dev/null @@ -1,146 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DMP -DMPI -DPGI -DISNAN \ - -DSPLITELE -DAMD64 -DLANG0 -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -#INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/ -#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -#INSTALL_DIR = /users/software/mpich2.x86_64/ -INSTALL_DIR = /opt/mpi/mvapich2 - -FC= ifort -FCL= ${INSTALL_DIR}/bin/mpif77 - -OPT = -O3 -ip -w -xO - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -xO -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../bin/unres_Tc_procor_new_em64_mpich2-lang.exe -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/libxdrf.a -lpthread - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FCL} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -MD_A-MTS.o : MD_A-MTS.F - ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS2} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-M/Makefile_lnx_ifc8 b/source/unres/src_MD-M/Makefile_lnx_ifc8 deleted file mode 100644 index 5b5eeee..0000000 --- a/source/unres/src_MD-M/Makefile_lnx_ifc8 +++ /dev/null @@ -1,127 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -## -DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -#INSTALL_DIR = /usr/local/mpich-1.2.0 -INSTALL_DIR = /usr/local/mpich-1.2.7p1_intel-8.0_ssh -# -#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc -FC= ifort - -OPT = -O3 -ip -w -pc64 -tpp6 - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -tpp6 -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -tpp6 -w -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -tpp6 -w -O3 -ipo -ipo_obj -pc64 -opt_report -I$(INSTALL_DIR)/include - -BIN = unres_Tc_noprocor.exe -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -g -d2 -CA -CB - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -objectCSA = unres_CSA.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o energy_p_new.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split.o \ - q_measure3.o econstr_local.o gnmr1.o check_sc_map.o check_bond.o - -unresCSA: ${objectCSA} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FC} -static-libcxa ${OPT} ${objectCSA} cinfo.o ${LIBS} -o ${BIN} - mv ${BIN} ../bin - -clean: - /bin/rm *.o - /bin/rm *.il - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -readrtns_CSA.o : readrtns_CSA.F - ${FC} ${FFLAGS1} ${CPPFLAGS} readrtns_CSA.F - -MREMD.o : MREMD.F - ${FC} ${FFLAGS1} ${CPPFLAGS} MREMD.F - diff --git a/source/unres/src_MD-M/Makefile_lnx_pgf90 b/source/unres/src_MD-M/Makefile_lnx_pgf90 deleted file mode 100644 index 844c8c6..0000000 --- a/source/unres/src_MD-M/Makefile_lnx_pgf90 +++ /dev/null @@ -1,120 +0,0 @@ -FC= mpif90 -OPT = -fast -pc 64 -tp p6 \ --Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 -#OPT = -C -g -fast -pc 64 -tp p6 - -OPT1 = -C -g -fast -pc 64 -tp p6 -#OPT = -C -g - -# -Mvect <---slows down -# -Minline=name:matmat2 <---false convergence - -CFLAGS = -DSGI -FFLAGS = -c ${OPT} -FFLAGS1 = -c ${OPT1} - -BIN = /users/adam/MEY_MD/bin/unres_MD_Tc-fine-newmat.exe -LIBS = -Lxdrf -lxdrf -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI \ - -DSPLITELE -DPROCOR -DAMD64 -DLANG0 -DPARVEC #-DPARINT -DPARINTDER -#-DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -ARCH = LINUX -PP = /lib/cpp -P - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new.o \ - energy_p_new-sep.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -Wl,-Bstatic -o ${BIN} - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS1} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS1} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS1} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -fitsq.o: fitsq.f - ${FC} ${FFLAGS1} ${CPPFLAGS} fitsq.f - -rmsd.o: rmsd.F - ${FC} ${FFLAGS1} ${CPPFLAGS} rmsd.F - -contact.o: contact.f - ${FC} ${FFLAGS1} ${CPPFLAGS} contact.f - -minim_jlee.o: minim_jlee.F - ${FC} ${FFLAGS1} ${CPPFLAGS} minim_jlee.F - -minimize_p.o: minimize_p.F - ${FC} ${FFLAGS1} ${CPPFLAGS} minimize_p.F - -gen_rand_conf.o: gen_rand_conf.F - ${FC} ${FFLAGS} ${CPPFLAGS} gen_rand_conf.F - - -test.o: test.F - ${FC} ${FFLAGS1} ${CPPFLAGS} test.F - -elecont.o: elecont.f - ${FC} ${FFLAGS} ${CPPFLAGS} elecont.f - -eigen.o : eigen.f - ${FC} ${FFLAGS} ${CPPFLAGS} eigen.f - -blas.o : blas.f - ${FC} ${FFLAGS} ${CPPFLAGS} blas.f - -add.o : add.f - ${FC} ${FFLAGS} ${CPPFLAGS} add.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c - -compinfo: compinfo.c - ${CC} ${CFLAGS} compinfo.c diff --git a/source/unres/src_MD-M/Makefile_osf_f90 b/source/unres/src_MD-M/Makefile_osf_f90 deleted file mode 100644 index f9fa711..0000000 --- a/source/unres/src_MD-M/Makefile_osf_f90 +++ /dev/null @@ -1,79 +0,0 @@ -# -FC= f90 -OPT = -arch ev67 -tune ev67 -fast -fpe1 -f77 -OPT1 = -arch ev67 -tune ev67 -fast -fpe1 -f77 -#OPT1 = -fast -g3 -arch ev67 -fpe4 -f77 -C -#OPT = -g3 -arch ev67 -tune ev67 -C -fpe1 -f77 - -FFLAGS = -c ${OPT} -FFLAGS1 = -c ${OPT1} - -BIN = ${HOME}/UNRES/MD/bin/unres_MD_procor-Tc.exe -LIBS = -lmpi -lelan xdrf/libxdrf.a -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DOSF -DSPLITELE -DPROCOR -DISNAN -#CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DOSF -DISNAN -DSPLITELE -#-DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F -.c.o: - ${CC} -c ${CPPFLAGS} $*.c - - -objectCSA = unres_CSA.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o energy_p_new.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split.o \ - q_measure.o gnmr1.o - -unresCSA: ${objectCSA} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${objectCSA} cinfo.o ${LIBS} -o ${BIN} - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -together.o: together.F - ${FC} ${FFLAGS1} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS1} ${CPPFLAGS} test.F - -elecont.o: elecont.f - ${FC} ${FFLAGS} ${CPPFLAGS} elecont.f - -gen_rand_conf.o:gen_rand_conf.F - ${FC} ${FFLAGS1} ${CPPFLAGS} gen_rand_conf.F - -djacob.o: djacob.f - ${FC} ${FFLAGS1} ${CPPFLAGS} djacob.f - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS1} ${CPPFLAGS} chainbuild.F -cartder.o: cartder.F - ${FC} ${FFLAGS1} ${CPPFLAGS} cartder.F - diff --git a/source/unres/src_MD-M/Makefile_win_ifl b/source/unres/src_MD-M/Makefile_win_ifl deleted file mode 100644 index 309718c..0000000 --- a/source/unres/src_MD-M/Makefile_win_ifl +++ /dev/null @@ -1,53 +0,0 @@ -CC= icl.exe -FC= ifl.exe - -FFLAGS = /Qlowercase /c /Qip /Qfpp2 /Ox /G6 /w90 /w /cm /DUNRES /DMOMENT /DMP /DMPI /DPGI /DWINIFL -CCFLAGS = /c /Qlowercase /DUNRES /DMOMENT /DMP /DMPI /DPGI /DWIN /DWINIFL -LDFLAGS = /ounres_ifl.exe C:\\Progra~1\\MPIPro\\lib\\MPIPro.lib \ - C:\\Progra~1\\MPIPro\\lib\\MPIPro_abs.lib - -all: unresCSA - -.SUFFIXES: .f .c - -.f.o: - $(FC) $(FFLAGS) $*.f - touch $*.o -.F.o: - $(FC) $(FFLAGS) $*.F - touch $*.o -.c.o: - $(CC) $(CCFLAGS) $*.c - touch $*.o - -objectCSA = unres_CSA.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o energy_p_new.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o contact.o djacob.o entmcm.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o proc_proc.o mcmf.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o -#fputrap.o zscore.o - -objectCSAobj = unres_CSA.obj arcos.obj cartprint.obj chainbuild.obj convert.obj initialize_p.obj \ - matmult.obj readrtns_CSA.obj parmread.obj gen_rand_conf.obj printmat.obj map.obj \ - pinorm.obj randgens.obj rescode.obj intcor.obj timing.obj misc.obj intlocal.obj \ - cartder.obj checkder_p.obj energy_p_new.obj gradient_p.obj minimize_p.obj sumsld.obj \ - cored.obj rmdd.obj geomout.obj readpdb.obj regularize.obj thread.obj fitsq.obj mcm.obj \ - mc.obj bond_move.obj refsys.obj check_sc_distr.obj contact.obj djacob.obj entmcm.obj \ - together.obj csa.obj minim_jlee.obj shift.obj diff12.obj bank.obj newconf.obj ran.obj \ - indexx.obj MP.obj compare_s1.obj prng_32.obj proc_proc.obj mcmf.obj \ - test.obj banach.obj distfit.obj rmsd.obj elecont.obj dihed_cons.obj - -unresCSA: $(objectCSA) - $(FC) $(FFLAGS) cinfo.f - $(FC) $(LDFLAGS) $(objectCSAobj) cinfo.obj -link: - $(FC) $(LDFLAGS) $(objectCSAobj) cinfo.obj - -clean: - del *.obj - del *.o - diff --git a/source/unres/src_MD-M/Makefile_win_pgf90 b/source/unres/src_MD-M/Makefile_win_pgf90 deleted file mode 100644 index e5530ba..0000000 --- a/source/unres/src_MD-M/Makefile_win_pgf90 +++ /dev/null @@ -1,43 +0,0 @@ -CC= pgcc -FC= pgf90 -OPT = -fast -pc 64 -tp p6 \ --Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 - -#FFLAGS = -c $(OPT) -Ic:/progra~1/mpipro/include -FFLAGS = -c $(OPT) -Ih:/users/czarek/mpipro/include - -LIBS = c:/progra~1/mpipro/lib/MPIPro_pgf.lib \ - c:/progra~1/mpipro/lib/MPIPro.lib - -CPPFLAGS = -DUNRES -DMP -DMPI -DPGI -DWINPGI -#-DMOMENT -#-DCRYST_TOR -#-DDEBUG - -all: unresCSA - -.SUFFIXES: .F -.F.o: - $(FC) $(FFLAGS) $(CPPFLAGS) $*.F -.c.o: - $(CC) -c $(CPPFLAGS) $*.c - - -objectCSA = unres_CSA.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o energy_p_new.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o contact.o djacob.o entmcm.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o proc_proc.o mcmf.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o -#fputrap.o - -unresCSA: $(objectCSA) - $(FC) $(FFLAGS) cinfo.f - $(FC) $(OPT) $(objectCSA) cinfo.o $(LIBS) -o unres_pg - -clean: - /bin/rm *.o - diff --git a/source/unres/src_MD/Makefile b/source/unres/src_MD/Makefile index 8453cdd..4b8e3cf 120000 --- a/source/unres/src_MD/Makefile +++ b/source/unres/src_MD/Makefile @@ -1 +1 @@ -Makefile_MPICH_ifort \ No newline at end of file +Makefile_MPICH_gfortran \ No newline at end of file diff --git a/source/unres/src_MD/Makefile-intrepid-with-tau b/source/unres/src_MD/Makefile-intrepid-with-tau deleted file mode 100644 index eae1cc5..0000000 --- a/source/unres/src_MD/Makefile-intrepid-with-tau +++ /dev/null @@ -1,154 +0,0 @@ -# -FC1=/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -FC=tau_f90.sh -OPT = -O3 -qarch=450 -qtune=450 -qfixed -#OPT = -O3 -qarch=450 -qtune=450 -qdebug=function_trace -qfixed -#OPT = -O -qarch=450 -qtune=450 -qfixed -#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ -#-Mprefetch=distance:8,nta - -#OPT = -O0 -C -g -qarch=450 -qtune=450 -qfixed -OPT1 = -O0 -g -qarch=450 -qtune=450 -qfixed -OPT2 = -O2 -qarch=450 -qtune=450 -qfixed -#OPT2 = -O2 -qarch=450 -qtune=450 -qdebug=function_trace -qfixed -#OPT2 = ${OPT} -OPTE = -O4 -qarch=450 -qtune=450 -qfixed -#OPTE = -O4 -qarch=450 -qtune=450 -qdebug=function_trace -qfixed -#OPTE=${OPT} - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = -c ${OPTE} -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_MD_Tc_procor-newparm-gnivpar-O4-test.exe -#LIBS = xdrf/libxdrf.a /home/liwo/UNRES/LIB/libmemmon.a -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI \ - -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0 - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new.o \ - energy_p_new-sep.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - ${CC} -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} --print-map ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o; /bin/rm *.pp.* - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS1} ${CPPFLAGS} rmdd.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} ${CPPFLAGS} eigen.f - -blas.o : blas.f - ${FC} ${FFLAGS1} ${CPPFLAGS} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} ${CPPFLAGS} add.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -compinfo: compinfo.o - ${CC} ${CFLAGS} compfinfo.c - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c - -prng_32.o: prng_32.F - ${FC} -qfixed -O0 prng_32.F - -prng.o: prng.f - ${FC1} ${FFLAGS} prng.f - -readrtns_CSA.o: readrtns_CSA.F - ${FC1} ${FFLAGS} ${CPPFLAGS} readrtns_CSA.F - -gen_rand_conf.o: gen_rand_conf.F - ${FC1} ${FFLAGS} ${CPPFLAGS} gen_rand_conf.F diff --git a/source/unres/src_MD/Makefile.tau-mpi-f77-pdt b/source/unres/src_MD/Makefile.tau-mpi-f77-pdt deleted file mode 100644 index c8dc5fe..0000000 --- a/source/unres/src_MD/Makefile.tau-mpi-f77-pdt +++ /dev/null @@ -1,860 +0,0 @@ -#**************************************************************************** -#* TAU Portable Profiling Package ** -#* http://www.cs.uoregon.edu/research/tau ** -#**************************************************************************** -#* Copyright 1997-2002 ** -#* Department of Computer and Information Science, University of Oregon ** -#* Advanced Computing Laboratory, Los Alamos National Laboratory ** -#**************************************************************************** -####################################################################### -## pC++/Sage++ Copyright (C) 1993,1995 ## -## Indiana University University of Oregon University of Rennes ## -####################################################################### - -####################################################################### -# This is a sample Makefile that contains the Profiling and Tracing -# options. Makefiles of other applications and libraries (not included -# in this distribution) should include this Makefile. -# It defines the following variables that should be added to CFLAGS -# TAU_INCLUDE - Include path for tau headers -# TAU_DEFS - Defines that are needed for tracing and profiling only. -# And for linking add to LIBS -# TAU_LIBS - TAU Tracing and Profiling library libprof.a -# -# When the user needs to turn off tracing and profiling and run the -# application without any runtime overhead of instrumentation, simply -# remove TAUDEFS and TAULIBS from CFLAGS and LIBS respectively but keep -# TAUINC. -####################################################################### - -########### Automatically modified by the configure script ############ -CONFIG_ARCH=bgp -TAU_ARCH=bgp -CONFIG_CC=bgxlc_r -CONFIG_CXX=bgxlC_r -TAU_CC_FE=$(CONFIG_CC) -TAU_CXX_FE=$(CONFIG_CXX) - -# Front end C/C++ Compilers -#BGL#TAU_CC_FE=xlc #ENDIF# -#BGL#TAU_CXX_FE=xlC #ENDIF# -TAU_CC_FE=xlc #ENDIF##BGP# -TAU_CXX_FE=xlC #ENDIF##BGP# -#CATAMOUNT#TAU_CC_FE=gcc #ENDIF# -#CATAMOUNT#TAU_CXX_FE=g++ #ENDIF# -#SC_GFORTRAN#TAU_CC_FE=gcc #ENDIF# -#SC_GFORTRAN#TAU_CXX_FE=g++ #ENDIF# -#SC_PATHSCALE#TAU_CC_FE=gcc #ENDIF# -#SC_PATHSCALE#TAU_CXX_FE=g++ #ENDIF# - -PCXX_OPT=-g -USER_OPT= -EXTRADIR=/opt/ibmcmp/xlf/bg/11.1/bin/.. -EXTRADIRCXX=/opt/ibmcmp/vacpp/bg/9.0/bin/.. -TAUROOT=/soft/apps/tau/tau_latest -TULIPDIR= -TAUEXTRASHLIBOPTS= -TAUGCCLIBOPTS= -TAUGCCLIBDIR= -TAUGFORTRANLIBDIR= -PCLDIR= -PAPIDIR= -PAPISUBDIR= -CHARMDIR= -PDTDIR=/soft/apps/tau/pdtoolkit-3.12 -PDTCOMPDIR= -DYNINSTDIR= -JDKDIR= -SLOG2DIR= -OPARIDIR= -TAU_OPARI_TOOL= -EPILOGDIR= -EPILOGBINDIR= -EPILOGINCDIR= -EPILOGLIBDIR= -EPILOGEXTRALINKCMD= -VAMPIRTRACEDIR= -KTAU_INCDIR= -KTAU_INCUSERDIR= -KTAU_LIB= -KTAU_KALLSYMS_PATH= -PYTHON_INCDIR= -PYTHON_LIBDIR= -PERFINCDIR= -PERFLIBDIR= -PERFLIBRARY= -TAU_SHMEM_INC= -TAU_SHMEM_LIB= -TAU_CONFIG=-mpi-pdt -TAU_MPI_INC=-I/bgsys/drivers/ppcfloor/comm/include -TAU_MPI_LIB=-L/soft/apps/tau/tau_latest/bgp/lib -lTauMpi$(TAU_CONFIG) -L/bgsys/drivers/ppcfloor/comm/lib -TAU_MPI_FLIB=-lfmpich.cnk -L/soft/apps/tau/tau_latest/bgp/lib -lTauMpi$(TAU_CONFIG) -L/bgsys/drivers/ppcfloor/comm/lib -TAU_MPILIB_DIR=/bgsys/drivers/ppcfloor/comm/lib -TAU_MPI_NOWRAP_LIB= -L/bgsys/drivers/ppcfloor/comm/lib -TAU_MPI_NOWRAP_FLIB=-lfmpich.cnk -L/bgsys/drivers/ppcfloor/comm/lib -FULL_CXX=mpixlcxx_r -FULL_CC=mpixlc_r -TAU_PREFIX_INSTALL_DIR=/soft/apps/tau/tau_latest - -TAU_BIN_DIR=$(TAU_PREFIX_INSTALL_DIR)/$(CONFIG_ARCH)/bin -TAU_INC_DIR=$(TAU_PREFIX_INSTALL_DIR)/include -TAU_LIB_DIR=$(TAU_PREFIX_INSTALL_DIR)/$(CONFIG_ARCH)/lib - -####################################################################### - -#OPARI#TAU_OPARI_TOOL=$(TAU_BIN_DIR)/opari #ENDIF# -#ENABLE64BIT#ABI = -64 #ENDIF# -#ENABLEN32BIT#ABI = -n32 #ENDIF# -#ENABLE32BIT#ABI = -32 #ENDIF# - -####################################################################### -#SP1#IBM_XLC_ABI = -q32 #ENDIF# 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-#IBM64PAPILINUX#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a #ENDIF# -#SGI64PAPI#LEXTRA = -L$(PAPIDIR)/$(PAPISUBDIR) -lpapi64 #ENDIF# -#ALPHAPAPI#LEXTRA = $(PAPIDIR)/$(PAPISUBDIR)/libpapi.a /usr/lib/dcpi/dadd.a -lclu -lrt #ENDIF# - -TAU_PAPI_EXTRA_FLAGS = $(LEXTRA) -#IA64PAPI#TAU_PAPI_EXTRA_FLAGS = -L$(PAPIDIR)/$(PAPISUBDIR) -lpapi #ENDIF# - - -# By default make TAU_PAPI_RPATH null. 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-# EXTERNAL PACKAGES: VAMPIRTRACE -#VAMPIRTRACE#TAU_LINKER_OPT3 = -L$(VAMPIRTRACEDIR)/lib -L$(VAMPIRTRACEDIR)/vtlib -lvt -lotf -lz $(TAU_HITACHI_EXTRA) #ENDIF# -#VAMPIRTRACEMPI#TAU_LINKER_OPT3 = -L$(VAMPIRTRACEDIR)/lib -L$(VAMPIRTRACEDIR)/vtlib -lvt.mpi -lotf -lz $(TAU_HITACHI_EXTRA) #ENDIF# -#VAMPIRTRACEOMPI#TAU_LINKER_OPT3 = -L$(VAMPIRTRACEDIR)/lib -L$(VAMPIRTRACEDIR)/vtlib -lvt.ompi -lotf -lz $(TAU_HITACHI_EXTRA) #ENDIF# -#VAMPIRTRACEOMP#TAU_LINKER_OPT3 = -L$(VAMPIRTRACEDIR)/lib -L$(VAMPIRTRACEDIR)/vtlib -lvt.omp -lotf -lz $(TAU_HITACHI_EXTRA) #ENDIF# - -# EXTERNAL PACKAGES: EPILOG -#SCALASCA#TAU_ELG_SERIAL_SUFFIX =.ser #ENDIF# -#EPILOG#TAU_LINKER_OPT3 = -L$(EPILOGLIBDIR) -lelg$(TAU_ELG_SERIAL_SUFFIX) $(EPILOGEXTRALINKCMD) $(TAU_HITACHI_EXTRA) #ENDIF# -#EPILOGMPI#TAU_LINKER_OPT3 = -L$(EPILOGLIBDIR) -lelg.mpi $(EPILOGEXTRALINKCMD) $(TAU_HITACHI_EXTRA) #ENDIF# -#EPILOGOMPI#TAU_LINKER_OPT3 = -L$(EPILOGLIBDIR) -lelg.ompi $(EPILOGEXTRALINKCMD) $(TAU_HITACHI_EXTRA) #ENDIF# -#EPILOGOMP#TAU_LINKER_OPT3 = -L$(EPILOGLIBDIR) -lelg.omp $(EPILOGEXTRALINKCMD) $(TAU_HITACHI_EXTRA) #ENDIF# - -# When using shared, we don't want -lelg.mpi or -lvt.mpi showing up -#FORCESHARED#TAU_LINKER_OPT3=#ENDIF# - -TAU_LINKER_OPT4 = $(LEXTRA1) -#HITACHI_OPENMP#TAU_LINKER_OPT4 = -lcompas -lpthreads -lc_r #ENDIF# -#OPENMP#TAU_LINKER_OPT5 = -mp #ENDIF# -#SOL2CC_OPENMP#TAU_LINKER_OPT5 = -xopenmp #ENDIF# -#SUNCC_OPENMP#TAU_LINKER_OPT5 = -xopenmp=parallel #ENDIF# -#GNU#TAU_LINKER_OPT5 = #ENDIF# -#COMPAQCXX_OPENMP#TAU_LINKER_OPT5 = -omp #ENDIF# -#IBMXLC_OPENMP#TAU_LINKER_OPT5 = -qsmp=omp #ENDIF# -#OPEN64_OPENMP#TAU_LINKER_OPT5 = -mp #ENDIF# -#GUIDE#TAU_LINKER_OPT5 = #ENDIF# -#PGIOPENMP#TAU_LINKER_OPT5 = -mp #ENDIF# -#INTELOPENMP#TAU_LINKER_OPT5 = -openmp #ENDIF# - -# MALLINFO needs -lmalloc on sgi, sun -#SGIMP#TAU_LINKER_OPT6 = -lmalloc #ENDIF# -#SOL2#TAU_LINKER_OPT6 = #ENDIF# -#SUN386I#TAU_LINKER_OPT6 = -lmalloc #ENDIF# -#SUNX86_64#TAU_LINKER_OPT6 = -lmalloc #ENDIF# - -# We need -lCio with SGI CC 7.4+ -#SGICC#TAU_LINKER_OPT7 = -lCio #ENDIF# - -# charm -#TAU_CHARM#TAU_LINKER_OPT8 = -lconv-core #ENDIF# - -# extra libs -#SUN386I#TAU_LINKER_OPT9 = $(EXTRALIBS) #ENDIF# -#SUNX86_64#TAU_LINKER_OPT9 = $(EXTRALIBS) #ENDIF# -#SOL2#TAU_LINKER_OPT9 = $(ExTRALIBS) #ENDIF# - -#BGL#TAU_LINKER_OPT10 = -L/bgl/BlueLight/ppcfloor/bglsys/lib -lrts.rts #ENDIF# - -TAU_IBM_PYTHON_SHFLAG = -Wl,-bI:$(PYTHON_LIBDIR)/config/python.exp -Wl,-einitpytau#ENDIF##USE_IBMXLC# -#GNU#TAU_IBM_PYTHON_SHFLAG = -Wl,-bI:$(PYTHON_LIBDIR)/config/python.exp -Wl,-einitpytau#ENDIF# -#KAI#TAU_IBM_PYTHON_SHFLAG = --backend -Wl,-bI:$(PYTHON_LIBDIR)/config/python.exp --backend -Wl,-einitpytau#ENDIF# -#ACC#TAU_HPUX_PYTHON_SHFLAG = -lstd_v2 -lCsup_v2 -lm -lcl -lc #ENDIF# - -TAU_IBM_LD_FLAGS = -binitfini:poe_remote_main #ENDIF##USE_IBMXLC# -#GNU#TAU_IBM_LD_FLAGS = -Wl,-binitfini:poe_remote_main #ENDIF# -#KAI#TAU_IBM_LD_FLAGS = --backend -binitfini:poe_remote_main #ENDIF# - - -#PYTHON#TAU_IBM_SHFLAGS = $(TAU_IBM_PYTHON_SHFLAG) #ENDIF# -#PYTHON#TAU_HPUX_SHFLAGS = $(TAU_HPUX_PYTHON_SHFLAG) #ENDIF# -#SP1#TAU_EXTRA_LIBRARY_FLAGS = $(TAU_IBM_SHFLAGS) #ENDIF# -#SOL2#TAU_EXTRA_LIBRARY_FLAGS = #ENDIF# -#SGIMP#TAU_EXTRA_LIBRARY_FLAGS = -lmalloc #ENDIF# -#HP#TAU_EXTRA_LIBRARY_FLAGS = $(TAU_HPUX_SHFLAGS) #ENDIF# - -TAU_MPI_WRAPPER_LIB= -L$(TAU_LIB_DIR) -lTauMpi$(TAU_CONFIG) #ENDIF##MPI# -#EPILOGMPI#TAU_MPI_WRAPPER_LIB= #ENDIF# -#EPILOGOMPI#TAU_MPI_WRAPPER_LIB= #ENDIF# - -############################################## -# Build TAU_LINKER_SHOPTS -#GNU#TAU_IBM_LINKER_SHOPTS=-Wl,-brtl -Wl,-bexpall #ENDIF# -TAU_IBM_LINKER_SHOPTS= -brtl -bexpall #ENDIF##USE_IBMXLC# -#KAI#TAU_IBM_LINKER_SHOPTS= --backend -brtl #ENDIF# -#SP1#TAU_LINKER_SHOPTS= $(TAU_IBM_LINKER_SHOPTS) #ENDIF# - -############################################## -# MPI _r suffix check (as in libmpi_r) -#MPI_R_SUFFIX#TAU_MPI_R_SUFFIX=_r #ENDIF# - -############################################## -# Flags to build a shared object: TAU_SHFLAGS -#GNU#AR_SHFLAGS = -shared #ENDIF# -#PGI#AR_SHFLAGS = -shared #ENDIF# -#SGICC#AR_SHFLAGS = -shared #ENDIF# -#APPLECXX#AR_SHFLAGS = -dynamiclib -flat_namespace -undefined suppress #ENDIF# -#SOL2#AR_SHFLAGS = -G #ENDIF# -#SUN386I#AR_SHFLAGS = -G #ENDIF# -#SUNX86_64#AR_SHFLAGS = -G #ENDIF# -AR_SHFLAGS = -G #ENDIF##USE_IBMXLC# -#USE_DECCXX#AR_SHFLAGS = -shared #ENDIF# -#USE_INTELCXX#AR_SHFLAGS = -shared #ENDIF# -#ACC#AR_SHFLAGS = -b #ENDIF# -TAU_SHFLAGS = $(AR_SHFLAGS) -o - -############# RANLIB Options ############# -TAU_RANLIB = echo "Built" -#APPLECXX#TAU_RANLIB = ranlib #ENDIF# -#IBMXLCAPPLE#TAU_RANLIB = ranlib #ENDIF# - -############################################## -TAU_AR = ar #ENDIF# -#SP1#TAU_AR = ar -X32 #ENDIF# -#IBM64#TAU_AR = ar -X64 #ENDIF# -#PPC64#TAU_AR = ar #ENDIF# -#IBM64LINUX#TAU_AR = ar #ENDIF# - - -############################################## -# PDT OPTIONS -# You can specify -pdtcompdir=intel -pdtarchdir=x86_64 -# If nothing is specified, PDTARCHDIR uses TAU_ARCH -PDTARCHDIRORIG=$(TAU_ARCH) -PDTARCHITECTURE=x86_64 -PDTARCHDIRFINAL=$(PDTARCHDIRORIG) -#PDTARCHITECTURE#PDTARCHDIRFINAL=$(PDTARCHITECTURE)#ENDIF# -PDTARCHDIR=$(PDTARCHDIRFINAL) -#PDTARCH#PDTARCHDIR=$(PDTARCHDIRFINAL)/$(PDTCOMPDIR)#ENDIF# - - -############################################## - -PROFILEOPTS = $(PROFILEOPT1) $(PROFILEOPT2) $(PROFILEOPT3) $(PROFILEOPT4) \ - $(PROFILEOPT5) $(PROFILEOPT6) $(PROFILEOPT7) $(PROFILEOPT8) \ - $(PROFILEOPT9) $(PROFILEOPT10) $(PROFILEOPT11) $(PROFILEOPT12) \ - $(PROFILEOPT13) $(PROFILEOPT14) $(PROFILEOPT15) $(PROFILEOPT16) \ - $(PROFILEOPT17) $(PROFILEOPT18) $(PROFILEOPT19) $(PROFILEOPT20) \ - $(PROFILEOPT21) $(PROFILEOPT22) $(PROFILEOPT23) $(PROFILEOPT24) \ - $(PROFILEOPT25) $(PROFILEOPT26) $(PROFILEOPT27) $(PROFILEOPT28) \ - $(PROFILEOPT29) $(PROFILEOPT30) $(PROFILEOPT31) $(PROFILEOPT32) \ - $(PROFILEOPT33) $(PROFILEOPT34) $(PROFILEOPT35) $(PROFILEOPT36) \ - $(PROFILEOPT37) $(PROFILEOPT38) $(PROFILEOPT39) $(PROFILEOPT40) \ - $(PROFILEOPT41) $(PROFILEOPT42) $(PROFILEOPT43) $(PROFILEOPT44) \ - $(PROFILEOPT45) $(PROFILEOPT46) $(PROFILEOPT47) $(PROFILEOPT48) \ - $(PROFILEOPT49) $(PROFILEOPT50) $(PROFILEOPT51) $(PROFILEOPT52) \ - $(PROFILEOPT53) $(PROFILEOPT54) $(PROFILEOPT55) $(PROFILEOPT56) \ - $(PROFILEOPT57) $(PROFILEOPT58) $(PROFILEOPT59) $(PROFILEOPT60) \ - $(PROFILEOPT61) $(PROFILEOPT62) $(PROFILEOPT63) $(PROFILEOPT64) \ - $(PROFILEOPT65) $(PROFILEOPT66) $(PROFILEOPT67) $(PROFILEOPT68) \ - $(PROFILEOPT69) $(PROFILEOPT70) $(PROFILEOPT71) $(PROFILEOPT72) \ - $(PROFILEOPT73) $(PROFILEOPT74) $(PROFILEOPT75) $(PROFILEOPT76) \ - $(TRACEOPT) - -############################################## - -TAU_LINKER_OPTS = $(TAU_LINKER_OPT1) $(TAU_LINKER_OPT2) $(TAU_LINKER_OPT3) \ - $(TAU_LINKER_OPT4) $(TAU_LINKER_OPT5) $(TAU_LINKER_OPT6) \ - $(TAU_LINKER_OPT7) $(TAU_LINKER_OPT8) $(TAU_LINKER_OPT9) \ - $(TAU_LINKER_OPT10) $(TAU_LINKER_OPT11) $(TAU_LINKER_OPT12) - -############################################## - -############# TAU Fortran #################### -TAU_LINKER=$(TAU_CXX) -#INTEL_FORTRAN##TAU_LINKER=$(TAU_F90) #ENDIF# -#INTEL32_FORTRAN##TAU_LINKER=$(TAU_F90) #ENDIF# -# Intel efc compiler acts as a linker - NO. Let C++ be the linker. - -############################################## -############# TAU Options #################### -TAUDEFS = $(PROFILEOPTS) - -TAUINC = -I$(TAU_INC_DIR) - -TAULIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -ltau$(TAU_CONFIG) $(TAU_LINKER_OPTS) - -TAUMPILIBS = $(TAU_MPI_LIB) - -TAUMPIFLIBS = $(TAU_MPI_FLIB) - -### ACL S/W requirement -TAU_DEFS = $(TAUDEFS) - -TAU_INCLUDE = -I$(TAU_INC_DIR) -#PERFLIB#TAU_INCLUDE = -I$(PERFINCDIR) #ENDIF# -#PERFLIB#TAU_DEFS = #ENDIF# -#PERFLIB#TAU_COMPILER_EXTRA_OPTIONS=-optTau=-p #ENDIF# - -TAU_INCLUDE_MEMORY = -I$(TAU_INC_DIR)/Memory -#IBMXLCAPPLE#TAU_INCLUDE_MEMORY = -I$(TAU_INC_DIR)/MemoryWrapper #ENDIF# -#APPLECXX#TAU_INCLUDE_MEMORY = -I$(TAU_INC_DIR)/MemoryWrapper #ENDIF# - -TAU_LIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -ltau$(TAU_CONFIG) $(TAU_LINKER_OPTS) -#PERFLIB#TAU_LIBS = #ENDIF# - -TAU_SHLIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTAUsh$(TAU_CONFIG) $(TAU_LINKER_OPTS) $(TAU_LINKER_SHOPTS) $(TAU_MPI_LIB) -#PERFLIB#TAU_SHLIBS = #ENDIF# -TAU_EXLIBS = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTAU $(TAU_LINKER_OPTS) $(TAU_LINKER_SHOPTS) $(TAU_MPI_LIB) - -TAU_SHLIBS_NOSHOPTS = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTAUsh$(TAU_CONFIG) $(TAU_LINKER_OPTS) - -TAU_DISABLE = $(TAUHELPER) -L$(TAU_LIB_DIR) -lTauDisable - -TAU_MPI_INCLUDE = $(TAU_MPI_INC) - -TAU_MPI_LIBS = $(TAU_MPI_LIB) - -TAU_MPI_FLIBS = $(TAU_MPI_FLIB) - -## TAU TRACE INPUT LIBRARY (can build a trace converter using TAU TIL) -TAU_TRACE_INPUT_LIB = -L$(TAU_LIB_DIR) -lTAU_traceinput$(TAU_CONFIG) - -## Don't include -lpthread or -lsmarts. Let app. do that. -############################################# -## IBM SPECIFIC CHANGES TO TAU_MPI_LIBS -#SP1#TAU_MPI_LDFLAGS = $(TAU_IBM_LD_FLAGS) #ENDIF# -TAU_LDFLAGS = $(TAU_MPI_LDFLAGS) #ENDIF##MPI# -#SP1#TAU_IBM_MPI_LIBS = $(TAU_MPI_LIB) -L$(TAU_MPILIB_DIR)/ip -lvtd$(TAU_MPI_R_SUFFIX) #ENDIF# -#SP1#TAU_IBM_FMPI_LIBS = $(TAU_MPI_FLIB) -L$(TAU_MPILIB_DIR)/ip -lvtd$(TAU_MPI_R_SUFFIX) #ENDIF# -#SP1#TAU_MPI_LIBS_FLAGS= $(TAU_IBM_MPI_LIBS) #ENDIF# -#SP1#TAU_MPI_FLIBS_FLAGS = $(TAU_IBM_MPI_FLIBS) #ENDIF# -TAU_MPI_LIBS_FLAGS = $(TAU_MPI_LIB) #ENDIF##MPI# -TAU_MPI_FLIBS_FLAGS = $(TAU_MPI_FLIB) #ENDIF##MPI# -TAU_MPI_LIBS = $(TAU_MPI_LIBS_FLAGS) #ENDIF##MPI# -TAU_MPI_FLIBS = $(TAU_MPI_FLIBS_FLAGS) #ENDIF##MPI# - -#SP1#TAUMPILIBS = $(TAU_MPI_LIBS) #ENDIF# -#SP1#TAUMPIFLIBS = $(TAU_MPI_FLIBS) #ENDIF# -############################################# -#SHMEM#TAU_SHMEM_OBJS = TauShmemCray.o #ENDIF# -#SP1#TAU_SHMEM_OBJS = TauShmemTurbo.o #ENDIF# -#GPSHMEM#TAU_SHMEM_OBJS = TauShmemGpshmem.o #ENDIF# - -TAU_SHMEM_INCLUDE = $(TAU_SHMEM_INC) - -TAU_SHMEM_LIBS = -L$(TAU_PREFIX_INSTALL_DIR)/$(CONFIG_ARCH)/ -lTauShmem$(TAU_CONFIG) $(TAU_SHMEM_LIB) -############################################# -# TAU COMPILER SHELL SCRIPT OPTIONS -TAUCOMPILEROPTS= -optPdtDir="$(PDTDIR)/${PDTARCHDIR}"\ - -optPdtCOpts="$(TAU_INCLUDE) $(TAU_DEFS) $(TAU_MPI_INCLUDE)"\ - -optPdtCxxOpts="$(TAU_INCLUDE) $(TAU_DEFS) $(TAU_MPI_INCLUDE)"\ - -optTauInstr="$(TAU_BIN_DIR)/tau_instrumentor" \ - -optNoMpi \ - -optOpariDir="$(OPARIDIR)" -optOpariTool="$(TAU_OPARI_TOOL)" \ - -optTauCC="$(TAU_CC)" \ - -optTauIncludes="$(TAU_INCLUDE) $(TAU_MPI_INCLUDE)" \ - -optTauDefs="$(TAU_DEFS)" \ - -optTauCompile="$(TAU_INCLUDE) $(TAU_MPI_INCLUDE) $(TAU_DEFS) "\ - -optLinking="$(TAU_MPI_FLIBS) $(TAU_LIBS) $(TAU_LDFLAGS) $(TAU_CXXLIBS)"\ - -optSharedLinking="$(TAU_MPI_FLIBS) $(TAU_EXLIBS) $(TAU_LDFLAGS) $(TAU_CXXLIBS)"\ - $(TAU_COMPILER_EXTRA_OPTIONS) \ - -optIncludeMemory="$(TAU_INCLUDE_MEMORY)" -############################################# - -TAU_SHAREDLIBS=$(TAUHELPER) -L$(TAU_LIB_DIR) -lTAU $(TAU_LINKER_OPTS) $(TAU_LINKER_SHOPTS) -SHAREDEXTRAS= -#FORCESHARED#SHAREDEXTRAS=-optSharedLinkReset="$(TAU_SHAREDLIBS) $(TAU_LDFLAGS) $(TAU_CXXLIBS) $(TAU_MPI_NOWRAP_FLIB)" -optShared #ENDIF# -TAU_COMPILER=$(TAU_BIN_DIR)/tau_compiler.sh $(TAUCOMPILEROPTS) $(SHAREDEXTRAS) -############################################# -# These options could be included in the application Makefile as -#CFLAGS = $(TAUDEFS) $(TAUINC) -# -#LIBS = $(TAULIBS) -# -# To run the application without Profiling/Tracing use -#CFLAGS = $(TAUINC) -# Don't use TAUDEFS but do include TAUINC -# Also ignore TAULIBS when Profiling/Tracing is not used. -############################################# - diff --git a/source/unres/src_MD/Makefile_MPICH_ifort b/source/unres/src_MD/Makefile_MPICH_ifort index c928a62..3d99570 100644 --- a/source/unres/src_MD/Makefile_MPICH_ifort +++ b/source/unres/src_MD/Makefile_MPICH_ifort @@ -19,7 +19,7 @@ PP = /lib/cpp -P all: no_option - @echo "give optin GAB or E0LL2Y" + @echo "Specify force field: GAB, 4P or E0LL2Y" .SUFFIXES: .F .F.o: @@ -34,7 +34,7 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - MP.o compare_s1.o prng.o \ + MP.o compare_s1.o prng_32.o \ banach.o rmsd.o elecont.o dihed_cons.o \ sc_move.o local_move.o \ intcartderiv.o lagrangian_lesyng.o\ @@ -44,7 +44,7 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ no_option: -GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ +GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_GAB.exe GAB: ${object} xdrf/libxdrf.a @@ -53,7 +53,16 @@ GAB: ${object} xdrf/libxdrf.a ${FC} ${FFLAGS} cinfo.f ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} -E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ +4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC +4P: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_4P.exe +4P: ${object} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + +E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DSPLITELE -DLANG0 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe E0LL2Y: ${object} xdrf/libxdrf.a diff --git a/source/unres/src_MD/Makefile_aix_xlf b/source/unres/src_MD/Makefile_aix_xlf deleted file mode 100644 index b226425..0000000 --- a/source/unres/src_MD/Makefile_aix_xlf +++ /dev/null @@ -1,113 +0,0 @@ -CPPFLAGS = -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DSPLITELE -WF,-DISNAN -WF,-DAIX -#-DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -INSTALL_DIR = -# -FC= mpxlf90 -qfixed -w - -OPT = -q64 - -FFLAGS = -c ${OPT} -O3 -FFLAGS1 = -c ${OPT} -O2 -FFLAGS2 = -c ${OPT} -O -FFLAGSE = -c ${OPT} -O4 - - -BIN = ${HOME}/UNRES/bin/unres_MD.exe -LIBS = -qipa - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - - -unresCSA: ${objectCSA} - cc -o compinfo compinfo.c - ./compinfo - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${objectCSA} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - /bin/rm *.il - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F diff --git a/source/unres/src_MD/Makefile_bigben b/source/unres/src_MD/Makefile_bigben deleted file mode 100644 index 261dd8e..0000000 --- a/source/unres/src_MD/Makefile_bigben +++ /dev/null @@ -1,138 +0,0 @@ -# -FC= ftn -OPT = -fast \ --Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ --Mprefetch=distance:8,nta - -#OPT = -C -g -#OPT1 = -g -fast -OPT1 = ${OPT} -OPT2 = -fast -OPT2 = ${OPT} -OPTE = ${OPT} - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = ${FFLAGS} - -CFLAGS = -DSGI -c - -BIN = ../bin/unres_MD_Tc_procor-newmat-novec-noparint_barrier_corr-split.exe -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI \ - -DSPLITELE -DPROCOR -DAMD64 -DLANG0 \ -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DPARVEC #-DPARINT -DPARINTDER - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD/Makefile_bigben-oldparm b/source/unres/src_MD/Makefile_bigben-oldparm deleted file mode 100644 index 87d66c7..0000000 --- a/source/unres/src_MD/Makefile_bigben-oldparm +++ /dev/null @@ -1,136 +0,0 @@ -# -FC= ftn -OPT = -fast \ --Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ --Mprefetch=distance:8,nta - -#OPT = -C -g -#OPT1 = -g -fast -OPT1 = -fast -OPT2 = -fast -OPT2 = ${OPT} -OPTE = ${OPT} - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = ${FFLAGS} - -CFLAGS = -DSGI -c - -BIN = ../bin/unres_MD_Tc_procor-newmat-matgather-oldparm.exe -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI \ - -DSPLITELE -DPROCOR -DAMD64 -DLANG0 -DPARVEC -DPARINT -DPARINTDER \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new.o \ - energy_p_new-sep.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD/Makefile_bigben-tau b/source/unres/src_MD/Makefile_bigben-tau deleted file mode 100644 index ee02905..0000000 --- a/source/unres/src_MD/Makefile_bigben-tau +++ /dev/null @@ -1,137 +0,0 @@ -# -#FC= ftn -TAU_MAKEFILE=/usr/local/packages/TAU-2.17/tau-2.17/xt3/lib/Makefile.tau-mpi-pdt-pgi -FC=tau_f90.sh -OPT = -fast \ --Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ --Mprefetch=distance:8,nta - -#OPT = -C -g -#OPT1 = -g -fast -OPT1 = -fast -OPT2 = -fast -OPT2 = ${OPT} -OPTE = ${OPT} - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = ${FFLAGS} - -CFLAGS = -DSGI -c - -BIN = ../bin/unres_MD_Tc_procor-newmat-noparint-barrier-tau.exe -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI \ - -DSPLITELE -DPROCOR -DAMD64 -DLANG0 -DPARVEC - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} proc_proc.o - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} proc_proc.o cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.pp.[fF] *.pp.inst.[fF] - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD/Makefile_galera b/source/unres/src_MD/Makefile_galera deleted file mode 100644 index 899ec63..0000000 --- a/source/unres/src_MD/Makefile_galera +++ /dev/null @@ -1,147 +0,0 @@ -CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DMP -DMPI -DPGI -DISNAN \ - -DSPLITELE -DAMD64 -DLANG0 -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -#-DCRYST_TOR -# -DPROCOR -# -DTSCSC -#-DTIMING \ -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DMOMENT -#-DPARVEC -#-DPARINT -DPARINTDER - -#INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/ -#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -#INSTALL_DIR = /users/software/mpich2.x86_64/ -#INSTALL_DIR = /opt/mpi/mvapich2 -INSTALL_DIR = /opt/mpi/mvapich - -FC= ifort -FCL= ${INSTALL_DIR}/bin/mpif77 - -OPT = -O3 -ip -w -xHost - -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include -FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include -FFLAGSE = -c -w -xHost -O3 -ipo -ipo_obj -no-prec-div -opt_report -I$(INSTALL_DIR)/include - - -BIN = ../bin/unres_Tc_procor_new_em64_hremd_mpich1.exe -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/libxdrf.a -lpthread - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng_32.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FCL} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o *.il - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.F - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -energy_p_new_barrier.o : energy_p_new_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F - -gradient_p.o : gradient_p.F - ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F - -energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -MD_A-MTS.o : MD_A-MTS.F - ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F - -blas.o : blas.f - ${FC} ${FFLAGS1} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} add.f - -eigen.o : eigen.f - ${FC} ${FFLAGS2} eigen.f - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD/Makefile_intrepid b/source/unres/src_MD/Makefile_intrepid deleted file mode 100644 index 2b57f9e..0000000 --- a/source/unres/src_MD/Makefile_intrepid +++ /dev/null @@ -1,151 +0,0 @@ -# -FC=/bgsys/drivers/ppcfloor/comm/bin/mpixlf77 -OPT = -O4 -qarch=450 -qtune=450 -#OPT = -O3 -qarch=450 -qtune=450 -qdebug=function_trace -#OPT = -O -qarch=450 -qtune=450 -#OPT = -O0 -C -g -qarch=450 -qtune=450 #-qdebug=function_trace -#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \ -#-Mprefetch=distance:8,nta - -#OPT1 = -O -g -qarch=450 -qtune=450 -#OPT1 = -O -g -qarch=450 -qtune=450 -qdebug=function_trace -OPT1 = ${OPT} -#OPT2 = -O2 -qarch=450 -qtune=450 -#OPT2 = -O2 -qarch=450 -qtune=450 -qdebug=function_trace -OPT2 = ${OPT} -#OPTE = -O4 -qarch=450 -qtune=450 -#OPTE = -O4 -qarch=450 -qtune=450 -OPTE=${OPT} - -CFLAGS = -c -FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include -FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include -FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include -FFLAGSE = -c ${OPTE} -I$(INSTALL_DIR)/include - -BIN = ../bin/unres_MD_Tc_procor-newparm-O4-parcorr.exe -#BIN = ../bin/unres_MD_Tc_procor-newparm-O4-PARINT-parcorr.exe -#BIN = ../bin/unres_MD_Tc_procor-newparm-parvecmatint-O4-notau1.exe -#BIN = ../bin/unres_MD_Tc_procor-newparm-O4-notau1.exe -#LIBS = xdrf/libxdrf.a /home/liwo/UNRES/LIB/libmemmon.a -LIBS = xdrf/libxdrf.a - -CPPFLAGS = -WF,-DAIX -WF,-DISNAN -WF,-DUNRES -WF,-DMP -WF,-DMPI -WF,-DPGI \ - -WF,-DSPLITELE -WF,-DPROCOR -WF,-DAMD64 -WF,-DLANG0 -#-WF,-DPARINT -WF,-DPARINTDER -#-WF,-DPARVEC -WF,-DPARMAT -WF,-DMATGATHER - -ARCH = LINUX -PP = /lib/cpp -P - - -all: unres - -obj: ${object} - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ - matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \ - pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ - cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \ - energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \ - cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \ - mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \ - eigen.o blas.o add.o entmcm.o minim_mcmf.o \ - together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \ - indexx.o MP.o compare_s1.o prng.o \ - test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \ - sc_move.o local_move.o \ - intcartderiv.o lagrangian_lesyng.o\ - stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \ - surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ - q_measure.o gnmr1.o - -unres: ${object} - ${CC} -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o - -newconf.o: newconf.f - ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f - -bank.o: bank.F - ${FC} ${FFLAGS} ${CPPFLAGS} bank.F - -diff12.o: diff12.f - ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f - -csa.o: csa.f - ${FC} ${FFLAGS} ${CPPFLAGS} csa.f - -shift.o: shift.F - ${FC} ${FFLAGS} ${CPPFLAGS} shift.F - -ran.o: ran.f - ${FC} ${FFLAGS} ${CPPFLAGS} ran.f - -together.o: together.F - ${FC} ${FFLAGS} ${CPPFLAGS} together.F - -test.o: test.F - ${FC} ${FFLAGS} ${CPPFLAGS} test.F - -chainbuild.o: chainbuild.F - ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F - -matmult.o: matmult.f - ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f - -parmread.o : parmread.F - ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F - -intcor.o : intcor.f - ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f - -cartder.o : cartder.F - ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F - -readpdb.o : readpdb.f - ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.f - -sumsld.o : sumsld.f - ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f - -cored.o : cored.f - ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f - -rmdd.o : rmdd.f - ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f - -eigen.o : eigen.f - ${FC} ${FFLAGS1} ${CPPFLAGS} eigen.f - -blas.o : blas.f - ${FC} ${FFLAGS1} ${CPPFLAGS} blas.f - -add.o : add.f - ${FC} ${FFLAGS1} ${CPPFLAGS} add.f - -energy_p_new.o : energy_p_new.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F - -energy_p_new-sep.o : energy_p_new-sep.F - ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep.F - -lagrangian_lesyng.o : lagrangian_lesyng.F - ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F - -proc_proc.o: proc_proc.c - ${CC} ${CFLAGS} proc_proc.c - -compinfo: compinfo.c - ${CC} ${CFLAGS} compinfo.c diff --git a/source/unres/src_MD/Makefile_single_gfortran b/source/unres/src_MD/Makefile_single_gfortran index 3ef2052..3f29731 100644 --- a/source/unres/src_MD/Makefile_single_gfortran +++ b/source/unres/src_MD/Makefile_single_gfortran @@ -25,7 +25,7 @@ ARCH = LINUX PP = /lib/cpp -P all: - @echo "Specify force field: GAB or E0LL2Y" + @echo "Specify force field: GAB, 4P or E0LL2Y" .SUFFIXES: .F .F.o: @@ -47,7 +47,9 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ q_measure.o gnmr1.o test.o ssMD.o -GAB: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \ +no_option: + +GAB: CPPFLAGS = -DPROCOR -DLINUX -DAMD64 -DUNRES -DISNAN \ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC GAB: BIN = ../../../bin/unres/MD/unres_gfortran_single_GAB.exe GAB: ${object} xdrf/libxdrf.a @@ -56,7 +58,16 @@ GAB: ${object} xdrf/libxdrf.a ${FC} ${FFLAGS} cinfo.f ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} -E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \ +4P: CPPFLAGS = -DLINUX -DAMD64 -DUNRES -DISNAN \ + -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC +4P: BIN = ../../../bin/unres/MD/unres_gfortran_single_4P.exe +4P: ${object} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + +E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DAMD64 -DUNRES -DISNAN \ -DSPLITELE -DLANG0 E0LL2Y: BIN = ../../../bin/unres/MD/unres_gfortran_single_E0LL2Y.exe E0LL2Y: ${object} xdrf/libxdrf.a diff --git a/source/unres/src_MD/Makefile_single_ifort b/source/unres/src_MD/Makefile_single_ifort index c651e39..262f921 100644 --- a/source/unres/src_MD/Makefile_single_ifort +++ b/source/unres/src_MD/Makefile_single_ifort @@ -23,7 +23,7 @@ ARCH = LINUX PP = /lib/cpp -P all: - @echo "Specify force field: GAB or E0LL2Y" + @echo "Specify force field: GAB, 4P or E0LL2Y" .SUFFIXES: .F .F.o: @@ -45,7 +45,9 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \ surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \ q_measure.o gnmr1.o test.o ssMD.o -GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN \ +no_option: + +GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC GAB: BIN = ../../../bin/unres/MD/unres_ifort_single_GAB.exe GAB: ${object} xdrf/libxdrf.a @@ -54,7 +56,16 @@ GAB: ${object} xdrf/libxdrf.a ${FC} ${FFLAGS} cinfo.f ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} -E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN \ +4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \ + -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC +4P: BIN = ../../../bin/unres/MD/unres_ifort_single_4P.exe +4P: ${object} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + +E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \ -DSPLITELE -DLANG0 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_single_E0LL2Y.exe E0LL2Y: ${object} xdrf/libxdrf.a diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f index be05bcd..0597d4e 100644 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@ -1,31 +1,34 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 3 2 110 +C 3 2 116 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 3.2 build 110' - write(iout,*)'compiled Tue Apr 30 09:32:51 2013' - write(iout,*)'compiled by czarek@piasek3' + write(iout,*)'Version 3.2 build 116' + write(iout,*)'compiled Thu Nov 27 09:56:51 2014' + write(iout,*)'compiled by adam@mmka' write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 2.6.32-45-generic ' + write(iout,*)'OS release: 3.2.0-72-generic ' write(iout,*)'OS version:', - & ' #104-Ubuntu SMP Tue Feb 19 21:20:09 UTC 2013 ' + & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 ' write(iout,*)'flags:' - write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' - write(iout,*)'FC= ifort' - write(iout,*)'OPT = -O3 -ip ' - write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include ' - write(iout,*)'FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/inclu...' - write(iout,*)'FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include ' - write(iout,*)'FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL...' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...' + write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.0.7' + write(iout,*)'FC= gfortran' + write(iout,*)'OPT = -O' + write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGS1 = -c -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGS3 = -c -O -I$(INSTALL_DIR)/include' + write(iout,*)'FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include' + write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread x...' write(iout,*)'ARCH = LINUX' write(iout,*)'PP = /lib/cpp -P' write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...' - write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...' - write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...' - write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...' - write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...' + write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 ...' + write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_gfort_MP...' + write(iout,*)'4P: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -D...' + write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_gfort_MPI...' + write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD...' + write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_gfort...' write(iout,*)'++++ End of compile info ++++' return end diff --git a/source/unres/src_MIN/Makefile_gfortran_single b/source/unres/src_MIN/Makefile_gfortran_single index 5701c47..4451733 100644 --- a/source/unres/src_MIN/Makefile_gfortran_single +++ b/source/unres/src_MIN/Makefile_gfortran_single @@ -12,8 +12,8 @@ LIBS = ARCH = LINUX PP = /lib/cpp -P - -all: unres +all: no_option + @echo "Specify force field: GAB, 4P or E0LL2Y" .SUFFIXES: .F.f .F.o: @@ -32,6 +32,8 @@ object = unres_min.o arcos.o cartprint.o chainbuild.o initialize_p.o \ MP.o printmat.o convert.o int_to_cart.o \ djacob.o gen_rand_conf.o sc_move.o +no_option: + GAB: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC GAB: BIN = ../../../bin/unres/MINIM/unres_gfortran_MIN_single_GAB.exe @@ -41,6 +43,15 @@ GAB: ${object} ${FC} ${FFLAGS} cinfo.f ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} +4P: CPPFLAGS = -DLINUX -DUNRES -DISNAN \ + -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC +4P: BIN = ../../../bin/unres/MINIM/unres_gfortran_MIN_single_4P.exe +4P: ${object} + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \ -DSPLITELE -DLANG0 E0LL2Y: BIN = ../../../bin/unres/MINIM/unres_gfortran_MIN_single_E0LL2Y.exe diff --git a/source/unres/src_MIN/Makefile_ifort_single b/source/unres/src_MIN/Makefile_ifort_single index 1e5d224..47a052c 100644 --- a/source/unres/src_MIN/Makefile_ifort_single +++ b/source/unres/src_MIN/Makefile_ifort_single @@ -12,8 +12,8 @@ LIBS = -lpthread ARCH = LINUX PP = /lib/cpp -P - -all: unres +all: no_option + @echo "Specify force field: GAB, 4P or E0LL2Y" .SUFFIXES: .F.f .F.o: @@ -21,7 +21,6 @@ all: unres .f.o: ${FC} ${FFLAGS} ${CPPFLAGS} $*.f - object = unres_min.o arcos.o cartprint.o chainbuild.o initialize_p.o \ matmult.o readrtns_min.o parmread.o \ pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \ @@ -32,6 +31,8 @@ object = unres_min.o arcos.o cartprint.o chainbuild.o initialize_p.o \ MP.o printmat.o convert.o int_to_cart.o \ djacob.o gen_rand_conf.o sc_move.o refsys.o +no_option: + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN \ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC GAB: BIN = ../../../bin/unres/MINIM/unres_ifort_MIN_single_GAB.exe @@ -41,6 +42,15 @@ GAB: ${object} ${FC} ${FFLAGS} cinfo.f ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} +4P: CPPFLAGS = -DLINUX -DPGI -DUNRES -DISNAN \ + -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC +4P: BIN = ../../../bin/unres/MINIM/unres_ifort_MIN_single_4P.exe +4P: ${object} + cc -o compinfo compinfo.c + ./compinfo | true + ${FC} ${FFLAGS} cinfo.f + ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN \ -DSPLITELE -DLANG0 E0LL2Y: BIN = ../../../bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe diff --git a/source/wham/src-M/Makefile b/source/wham/src-M/Makefile deleted file mode 100644 index 11aac6c..0000000 --- a/source/wham/src-M/Makefile +++ /dev/null @@ -1,76 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -BIN = ../bin -CC = cc -FC = ifort -#OPT = -O3 -ip -w -OPT = -g -CB -FFLAGS = -c ${OPT} -I. -I./include_unres -I$(INSTALL_DIR)/include -#FFLAGS = -c -g -C -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DCRYST_BOND -DCRYST_SC -DCRYST_THETA -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - gnmr1.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - read_dist_constr.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o permut.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -o ${BIN}/wham_multparm-D-sccor-oldparm - -clean: - /bin/rm *.o diff --git a/source/wham/src-M/Makefile b/source/wham/src-M/Makefile new file mode 120000 index 0000000..8453cdd --- /dev/null +++ b/source/wham/src-M/Makefile @@ -0,0 +1 @@ +Makefile_MPICH_ifort \ No newline at end of file diff --git a/source/wham/src-M/Makefile-pgi b/source/wham/src-M/Makefile-pgi deleted file mode 100644 index 40cc442..0000000 --- a/source/wham/src-M/Makefile-pgi +++ /dev/null @@ -1,74 +0,0 @@ -BIN = /users/adam/ZSCOREZ/bin -CC = cc -FC = mpif90 -#FC = ifc -OPT = -fast -pc 64 -tp p6 -Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 -#FFLAGS = ${OPT} -g -c -I. -I./include_unres -#FFLAGS = ${OPT} -c -C -g -I. -I./include_unres -FFLAGS = ${OPT} -c -I. -I./include_unres -LIBS = -L../../MEY_MD/src_Tc/xdrf -lxdrf -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} -Wl,-Bstatic ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -o ${BIN}/wham_multparm-T-sccor - -clean: - /bin/rm *.o diff --git a/source/wham/src-M/Makefile1_jump b/source/wham/src-M/Makefile1_jump deleted file mode 100644 index 1df1586..0000000 --- a/source/wham/src-M/Makefile1_jump +++ /dev/null @@ -1,60 +0,0 @@ -BIN = ../bin -CC = cc -FC = mpxlf90 -qfixed -w -OPT = -q64 -FFLAGS = -c ${OPT} -O3 -I./include_unres -LIBS = xdrf/libxdrf.o xdrf/ftocstr.o -CPPFLAGS = -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - rescode.o \ - setup_var.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -o ${BIN}/wham_multparm1-T-procor - -clean: - /bin/rm *.o diff --git a/source/wham/src-M/Makefile1_matrix b/source/wham/src-M/Makefile1_matrix deleted file mode 100644 index d05b4cf..0000000 --- a/source/wham/src-M/Makefile1_matrix +++ /dev/null @@ -1,73 +0,0 @@ -INSTALL_DIR = /usr/local/mpich-1.2.7p1_pgi64-6.2-3_ssh -BIN = ./ -CC = cc -FC = pgf90 -#FC = ifc -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -tp amd64 -#FFLAGS = ${OPT} -g -c -I. -I../src_MD -I/users/adam/UNRES/NEW/src -I$(INSTALL_DIR)/include -#FFLAGS = ${OPT} -c -C -g -I. -I../src_MD -I/users/adam/UNRES/NEW/src -I$(INSTALL_DIR)/include -#FFLAGS = ${OPT} -c -I. -I/users/adam/ZSCOREZ/src_MD -I/users/adam/UNRES/NEW/src -I$(INSTALL_DIR)/include -FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} -Wl,-Bstatic ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -o ${BIN}/wham_multparm1-OPTERON-T__ - -clean: - /bin/rm *.o diff --git a/source/wham/src-M/Makefile_jubl b/source/wham/src-M/Makefile_jubl deleted file mode 100644 index 5f37ee7..0000000 --- a/source/wham/src-M/Makefile_jubl +++ /dev/null @@ -1,95 +0,0 @@ -CPPFLAGS = -WF,-DOLD_GINV \ - -WF,-DUNRES -WF,-DMPI \ - -WF,-DSPLITELE -WF,-DISNAN \ - -WF,-DAIX -WF,-DLANG0 -WF,-DPROCOR -WF,-DJUBL -#-WF,-DNOXDR -#-WF,-DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -BGLSYS = /bgl/BlueLight/ppcfloor/bglsys - -CC = /usr/bin/blrts_xlc -CPPC = /usr/bin/blrts_xlc -FC = /usr/bin/blrts_xlf90 -#-pg -g - -# try -qarch=440 first, then use -qarch=440d for 2nd FPU later on -# (SIMDization requires at least -O3) -# use -qlist -qsource with 440d and look for Parallel ASM instructions. -# -OPT= -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440d -qtune=440 -qfixed -w -qnosave -CFLAGS= -O3 -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440d -qtune=440 -FFLAGS= -c -O3 ${OPT} -I./include_unres -# -LIBS_MPI = -lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts -LIBSF_MPI = -lmpich.rts -lfmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts - -FFLAGS1 = -c ${OPT} -O2 -FFLAGS2 = -c ${OPT} -O -FFLAGSE = -c ${OPT} -O4 - - -BIN = ${HOME}/UNRES/bin/wham_multparm-T-procor.rts -LIBS = ${LIBSF_MPI} ../src_Tc/xdrf/libxdrf.a -#LIBS = ${LIBSF_MPI} - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -objects = \ - wham_multparm.o \ - cxread.o \ - enecalc.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - rescode.o \ - setup_var.o \ - store_parm.o \ - timing.o \ - wham_calc.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - - -unresCSA: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${objects} ${objects_compar} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o diff --git a/source/wham/src-M/Makefile_jump b/source/wham/src-M/Makefile_jump deleted file mode 100644 index e79c218..0000000 --- a/source/wham/src-M/Makefile_jump +++ /dev/null @@ -1,69 +0,0 @@ -BIN = ../bin -CC = cc -CFLAGS = -DAIX -c -FC = mpxlf90 -qlistopt -qfixed -w -OPT = -q64 -FFLAGS = -c ${OPT} -O3 -I./include_unres -#FFLAGS = -c ${OPT} -g -C -I./include_unres -LIBS = xdrf/libxdrf.o xdrf/ftocstr.o -CPPFLAGS = -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -.SUFFIXES: .c -.c.o: - ${CC} ${CFLAGS} $*.c - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -o ${BIN}/wham_multparm-T-procor-c1 - -clean: - /bin/rm *.o diff --git a/source/wham/src-M/Makefile_matrix b/source/wham/src-M/Makefile_matrix deleted file mode 100644 index d16bc8c..0000000 --- a/source/wham/src-M/Makefile_matrix +++ /dev/null @@ -1,67 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -BIN = ../bin -FC= ifort -#OPT = -mcmodel=medium -O3 -ip -w -OPT = -mcmodel=medium -g -CB -FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -static-intel -o ${BIN}/wham_multparm-ham_rep - -clean: - /bin/rm *.o diff --git a/source/wham/src-M/Makefile_matrix-oldparm b/source/wham/src-M/Makefile_matrix-oldparm deleted file mode 100644 index 11aac6c..0000000 --- a/source/wham/src-M/Makefile_matrix-oldparm +++ /dev/null @@ -1,76 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -BIN = ../bin -CC = cc -FC = ifort -#OPT = -O3 -ip -w -OPT = -g -CB -FFLAGS = -c ${OPT} -I. -I./include_unres -I$(INSTALL_DIR)/include -#FFLAGS = -c -g -C -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DCRYST_BOND -DCRYST_SC -DCRYST_THETA -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - gnmr1.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - read_dist_constr.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o permut.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -o ${BIN}/wham_multparm-D-sccor-oldparm - -clean: - /bin/rm *.o diff --git a/source/wham/src-M/Makefile_matrix_PGI b/source/wham/src-M/Makefile_matrix_PGI deleted file mode 100644 index 362d3b2..0000000 --- a/source/wham/src-M/Makefile_matrix_PGI +++ /dev/null @@ -1,77 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_pgi_9.0_64bit_ssh -BIN = ../bin -CC = cc -FC = pgf90 -#FC = ifc -#OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -C -g -OPT = -mcmodel=medium -Mlarge_arrays -tp amd64 -#FFLAGS = ${OPT} -g -c -I. -I./include_unres -I$(INSTALL_DIR)/include -FFLAGS = ${OPT} -c -C -g -I. -I./include_unres -I$(INSTALL_DIR)/include -#FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - gnmr1.f \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o -Bstatic_pgi \ - ${LIBS} -o ${BIN}/wham_multparm-hamrep-sep-D - -clean: - /bin/rm *.o diff --git a/source/wham/src-M/Makefile_matrix_PGI-SCT-oldparm b/source/wham/src-M/Makefile_matrix_PGI-SCT-oldparm deleted file mode 100644 index 82001ca..0000000 --- a/source/wham/src-M/Makefile_matrix_PGI-SCT-oldparm +++ /dev/null @@ -1,76 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_pgi_9.0_64bit_ssh -BIN = ../bin -CC = cc -FC = pgf90 -#FC = ifc -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -tp amd64 -#FFLAGS = ${OPT} -g -c -I. -I./include_unres -I$(INSTALL_DIR)/include -#FFLAGS = ${OPT} -c -C -g -I. -I./include_unres -I$(INSTALL_DIR)/include -FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DCRYST_BOND -DCRYST_SC -DCRYST_THETA -DFUNCT -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o -Bstatic_pgi \ - ${LIBS} -o ${BIN}/wham_multparm-OPTERON-SCT-sccor-oldparm - -clean: - /bin/rm *.o diff --git a/source/wham/src-M/Makefile_matrix_PGI-SCTF-oldparm b/source/wham/src-M/Makefile_matrix_PGI-SCTF-oldparm deleted file mode 100644 index 66ebf03..0000000 --- a/source/wham/src-M/Makefile_matrix_PGI-SCTF-oldparm +++ /dev/null @@ -1,76 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_pgi_9.0_64bit_ssh -BIN = ../bin -CC = cc -FC = pgf90 -#FC = ifc -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -tp amd64 -#FFLAGS = ${OPT} -g -c -I. -I./include_unres -I$(INSTALL_DIR)/include -#FFLAGS = ${OPT} -c -C -g -I. -I./include_unres -I$(INSTALL_DIR)/include -FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DCRYST_BOND -DCRYST_SC -DCRYST_THETA -DFUNCTH -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} -Bstatic_pgi cinfo.o \ - ${LIBS} -o ${BIN}/wham_multparm-OPTERON-SCTF-sccor-oldparm - -clean: - /bin/rm *.o diff --git a/source/wham/src-M/Makefile_matrix_PGI-oldparm b/source/wham/src-M/Makefile_matrix_PGI-oldparm deleted file mode 100644 index 8b6756c..0000000 --- a/source/wham/src-M/Makefile_matrix_PGI-oldparm +++ /dev/null @@ -1,77 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_pgi_9.0_64bit_ssh -BIN = ../bin -CC = cc -FC = pgf90 -#FC = ifc -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -tp amd64 -#FFLAGS = ${OPT} -g -c -I. -I./include_unres -I$(INSTALL_DIR)/include -#FFLAGS = ${OPT} -c -C -g -I. -I./include_unres -I$(INSTALL_DIR)/include -FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DCRYST_BOND -DCRYST_SC -DCRYST_THETA -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - gnmr1.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -Bstatic -o ${BIN}/wham_multparm-OPTERON-D-sccor-oldparm - -clean: - /bin/rm *.o diff --git a/source/wham/src-M/tmptmp b/source/wham/src-M/tmptmp deleted file mode 100644 index fb6f043..0000000 --- a/source/wham/src-M/tmptmp +++ /dev/null @@ -1 +0,0 @@ -aks255 diff --git a/source/wham/src/Makefile-pgi b/source/wham/src/Makefile-pgi deleted file mode 100644 index 40cc442..0000000 --- a/source/wham/src/Makefile-pgi +++ /dev/null @@ -1,74 +0,0 @@ -BIN = /users/adam/ZSCOREZ/bin -CC = cc -FC = mpif90 -#FC = ifc -OPT = -fast -pc 64 -tp p6 -Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 -#FFLAGS = ${OPT} -g -c -I. -I./include_unres -#FFLAGS = ${OPT} -c -C -g -I. -I./include_unres -FFLAGS = ${OPT} -c -I. -I./include_unres -LIBS = -L../../MEY_MD/src_Tc/xdrf -lxdrf -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} -Wl,-Bstatic ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -o ${BIN}/wham_multparm-T-sccor - -clean: - /bin/rm *.o diff --git a/source/wham/src/Makefile1_jump b/source/wham/src/Makefile1_jump deleted file mode 100644 index 1df1586..0000000 --- a/source/wham/src/Makefile1_jump +++ /dev/null @@ -1,60 +0,0 @@ -BIN = ../bin -CC = cc -FC = mpxlf90 -qfixed -w -OPT = -q64 -FFLAGS = -c ${OPT} -O3 -I./include_unres -LIBS = xdrf/libxdrf.o xdrf/ftocstr.o -CPPFLAGS = -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - rescode.o \ - setup_var.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -o ${BIN}/wham_multparm1-T-procor - -clean: - /bin/rm *.o diff --git a/source/wham/src/Makefile_MPICH_ifort b/source/wham/src/Makefile_MPICH_ifort index 9be99a7..7ef235d 100644 --- a/source/wham/src/Makefile_MPICH_ifort +++ b/source/wham/src/Makefile_MPICH_ifort @@ -55,6 +55,11 @@ objects_compar = \ angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o +all: no_option + @echo "Specify force field: GAB, 4P or E0LL2Y" + +no_option: + GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM GAB: ${objects} ${objects_compar} xdrf/libxdrf.a @@ -62,7 +67,16 @@ GAB: ${objects} ${objects_compar} xdrf/libxdrf.a ./compinfo ${FC} -c ${FFLAGS} cinfo.f $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_GAB-DEBUG.exe + ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_GAB.exe + +4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \ + -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM +4P: ${objects} ${objects_compar} xdrf/libxdrf.a + cc -o compinfo compinfo.c + ./compinfo + ${FC} -c ${FFLAGS} cinfo.f + $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ + ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_4P.exe E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -DWHAM E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a @@ -70,7 +84,7 @@ E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a ./compinfo ${FC} -c ${FFLAGS} cinfo.f $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_E0LL2Y-DEBUG.exe + ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_E0LL2Y.exe xdrf/libxdrf.a: cd xdrf && make diff --git a/source/wham/src/Makefile_jubl b/source/wham/src/Makefile_jubl deleted file mode 100644 index 5f37ee7..0000000 --- a/source/wham/src/Makefile_jubl +++ /dev/null @@ -1,95 +0,0 @@ -CPPFLAGS = -WF,-DOLD_GINV \ - -WF,-DUNRES -WF,-DMPI \ - -WF,-DSPLITELE -WF,-DISNAN \ - -WF,-DAIX -WF,-DLANG0 -WF,-DPROCOR -WF,-DJUBL -#-WF,-DNOXDR -#-WF,-DPROCOR -## -DMOMENT -#-DCO_BIAS -#-DCRYST_TOR -#-DDEBUG - -BGLSYS = /bgl/BlueLight/ppcfloor/bglsys - -CC = /usr/bin/blrts_xlc -CPPC = /usr/bin/blrts_xlc -FC = /usr/bin/blrts_xlf90 -#-pg -g - -# try -qarch=440 first, then use -qarch=440d for 2nd FPU later on -# (SIMDization requires at least -O3) -# use -qlist -qsource with 440d and look for Parallel ASM instructions. -# -OPT= -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440d -qtune=440 -qfixed -w -qnosave -CFLAGS= -O3 -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440d -qtune=440 -FFLAGS= -c -O3 ${OPT} -I./include_unres -# -LIBS_MPI = -lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts -LIBSF_MPI = -lmpich.rts -lfmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts - -FFLAGS1 = -c ${OPT} -O2 -FFLAGS2 = -c ${OPT} -O -FFLAGSE = -c ${OPT} -O4 - - -BIN = ${HOME}/UNRES/bin/wham_multparm-T-procor.rts -LIBS = ${LIBSF_MPI} ../src_Tc/xdrf/libxdrf.a -#LIBS = ${LIBSF_MPI} - -ARCH = LINUX -PP = /lib/cpp -P - -all: unresCSA - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - - -objects = \ - wham_multparm.o \ - cxread.o \ - enecalc.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - rescode.o \ - setup_var.o \ - store_parm.o \ - timing.o \ - wham_calc.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - - -unresCSA: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${objects} ${objects_compar} cinfo.o ${LIBS} -o ${BIN} - - -clean: - /bin/rm *.o diff --git a/source/wham/src/Makefile_jump b/source/wham/src/Makefile_jump deleted file mode 100644 index e79c218..0000000 --- a/source/wham/src/Makefile_jump +++ /dev/null @@ -1,69 +0,0 @@ -BIN = ../bin -CC = cc -CFLAGS = -DAIX -c -FC = mpxlf90 -qlistopt -qfixed -w -OPT = -q64 -FFLAGS = -c ${OPT} -O3 -I./include_unres -#FFLAGS = -c ${OPT} -g -C -I./include_unres -LIBS = xdrf/libxdrf.o xdrf/ftocstr.o -CPPFLAGS = -WF,-DMPI -WF,-DAIX -WF,-DUNRES -WF,-DSPLITELE -WF,-DPROCOR -WF,-DISNAN - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -.SUFFIXES: .c -.c.o: - ${CC} ${CFLAGS} $*.c - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -o ${BIN}/wham_multparm-T-procor-c1 - -clean: - /bin/rm *.o diff --git a/source/wham/src/Makefile_matrix b/source/wham/src/Makefile_matrix deleted file mode 100644 index d16bc8c..0000000 --- a/source/wham/src/Makefile_matrix +++ /dev/null @@ -1,67 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh -BIN = ../bin -FC= ifort -#OPT = -mcmodel=medium -O3 -ip -w -OPT = -mcmodel=medium -g -CB -FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -static-intel -o ${BIN}/wham_multparm-ham_rep - -clean: - /bin/rm *.o diff --git a/source/wham/src/Makefile_matrix_PGI b/source/wham/src/Makefile_matrix_PGI deleted file mode 100644 index bb4982d..0000000 --- a/source/wham/src/Makefile_matrix_PGI +++ /dev/null @@ -1,76 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_pgi_9.0_64bit_ssh -BIN = ../bin -CC = cc -FC = pgf90 -#FC = ifc -#OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -C -g -OPT = -mcmodel=medium -Mlarge_arrays -tp amd64 -#FFLAGS = ${OPT} -g -c -I. -I./include_unres -I$(INSTALL_DIR)/include -FFLAGS = ${OPT} -c -C -g -I. -I./include_unres -I$(INSTALL_DIR)/include -#FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o -Bstatic_pgi \ - ${LIBS} -o ${BIN}/wham_multparm-hamrep-sep - -clean: - /bin/rm *.o diff --git a/source/wham/src/Makefile_matrix_PGI-SCT-oldparm b/source/wham/src/Makefile_matrix_PGI-SCT-oldparm deleted file mode 100644 index 82001ca..0000000 --- a/source/wham/src/Makefile_matrix_PGI-SCT-oldparm +++ /dev/null @@ -1,76 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_pgi_9.0_64bit_ssh -BIN = ../bin -CC = cc -FC = pgf90 -#FC = ifc -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -tp amd64 -#FFLAGS = ${OPT} -g -c -I. -I./include_unres -I$(INSTALL_DIR)/include -#FFLAGS = ${OPT} -c -C -g -I. -I./include_unres -I$(INSTALL_DIR)/include -FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DCRYST_BOND -DCRYST_SC -DCRYST_THETA -DFUNCT -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o -Bstatic_pgi \ - ${LIBS} -o ${BIN}/wham_multparm-OPTERON-SCT-sccor-oldparm - -clean: - /bin/rm *.o diff --git a/source/wham/src/Makefile_matrix_PGI-SCTF-oldparm b/source/wham/src/Makefile_matrix_PGI-SCTF-oldparm deleted file mode 100644 index 66ebf03..0000000 --- a/source/wham/src/Makefile_matrix_PGI-SCTF-oldparm +++ /dev/null @@ -1,76 +0,0 @@ -INSTALL_DIR = /users/software/mpich-1.2.7p1_pgi_9.0_64bit_ssh -BIN = ../bin -CC = cc -FC = pgf90 -#FC = ifc -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -tp amd64 -#FFLAGS = ${OPT} -g -c -I. -I./include_unres -I$(INSTALL_DIR)/include -#FFLAGS = ${OPT} -c -C -g -I. -I./include_unres -I$(INSTALL_DIR)/include -FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DCRYST_BOND -DCRYST_SC -DCRYST_THETA -DFUNCTH -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} -Bstatic_pgi cinfo.o \ - ${LIBS} -o ${BIN}/wham_multparm-OPTERON-SCTF-sccor-oldparm - -clean: - /bin/rm *.o diff --git a/source/wham/src/Makefile_matrix_PGI-oldparm b/source/wham/src/Makefile_matrix_PGI-oldparm deleted file mode 100644 index 1c9d56b..0000000 --- a/source/wham/src/Makefile_matrix_PGI-oldparm +++ /dev/null @@ -1,76 +0,0 @@ -INSTALL_DIR = /usr/local/mpich-1.2.7p1_pgi64-6.2-3_ssh -BIN = ../bin -CC = cc -FC = pgf90 -#FC = ifc -OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -#OPT = -mcmodel=medium -Mlarge_arrays -tp amd64 -#FFLAGS = ${OPT} -g -c -I. -I./include_unres -I$(INSTALL_DIR)/include -#FFLAGS = ${OPT} -c -C -g -I. -I./include_unres -I$(INSTALL_DIR)/include -FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include -LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV -CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DCRYST_BOND -DCRYST_SC -DCRYST_THETA -#CPPFLAGS = -DMPI -DLINUX -DUNRES -DPGI -#CPPFLAGS = -DMPI -DLINUX -DUNRES - -.f.o: - ${FC} ${FFLAGS} $*.f - -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F - -all: make_dbase - -objects = \ - wham_multparm.o \ - bxread.o \ - xread.o \ - cxread.o \ - enecalc1.o \ - energy_p_new.o \ - initialize_p.o \ - molread_zs.o \ - openunits.o \ - readrtns.o \ - arcos.o \ - cartder.o \ - cartprint.o \ - chainbuild.o \ - geomout.o \ - icant.o \ - intcor.o \ - int_from_cart.o \ - make_ensemble1.o \ - matmult.o \ - misc.o \ - mygetenv.o \ - parmread.o \ - pinorm.o \ - printmat.o \ - proc_proc.o \ - rescode.o \ - setup_var.o \ - slices.o \ - store_parm.o \ - timing.o \ - wham_calc1.o - -objects_compar = \ - readrtns_compar.o \ - readpdb.o fitsq.o contact.o \ - elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \ - angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \ - rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o - -make_dbase: ${objects} ${objects_compar} - cc -o compinfo compinfo.c - ./compinfo - ${FC} -c ${FFLAGS} cinfo.f - $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \ - ${LIBS} -o ${BIN}/wham_multparm-OPTERON-SCTF-sccor-oldparm - -clean: - /bin/rm *.o diff --git a/source/xdrfpdb/src-M/Makefile b/source/xdrfpdb/src-M/Makefile deleted file mode 100644 index 72f9dbe..0000000 --- a/source/xdrfpdb/src-M/Makefile +++ /dev/null @@ -1,49 +0,0 @@ -# Set of programs to convert UNRES xdrf format (compressed Cartesian coordinates) to PDF -# or raw-Cartesian format (*.x) or to extract backbone angular coordinates (*.ang) -# The pdb files can be constructed from canonical or MREMD trajectories. -# -# The xdrf library is required -# -# Programs -# -# xdrf2pdb : converts a single cx trajectory file to PDB format -# xdrf2x : converts a single cx trajectory file to raw-coordinate (x) format -# xdrf2ang : extracts backbone angles from a cx trajectory file -# xdrf2pdb-m : converts a selected trajectory of a MREMD run dumpend into a cx file to PDB format -# -# xdrf2pdb1 : converts conformation(s) selected from a wham post-processing run into PDB format -# xdrf2x1 : converts conformation(s) selected from a wham post-processing run into raw (x) format. -# -# 9/23/2010 A. Liwo - -FC=gfortran - -BINDIR = ../../../bin - -#OPT = -fast -OPT = - -FFLAGS = -c ${OPT} - -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DSPLITELE -DPROCOR -DNEWUNRES - -M4 = m4 -M4FILE = underscore.m4 - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F -.c.o: - ${CC} -c ${CPPFLAGS} $*.c - -xdrf2pdb: xdrf2pdb.o geomout.o misc.o rescode.o nazwy.o xdrf/libxdrf.a - ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb-mult xdrf2pdb.o geomout.o rescode.o misc.o nazwy.o xdrf/libxdrf.a - -xdrf2pdb-m: xdrf2pdb-m.o geomout.o misc.o rescode.o nazwy.o xdrf/libxdrf.a - ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb-m-mult xdrf2pdb-m.o geomout.o rescode.o misc.o nazwy.o xdrf/libxdrf.a - -xdrf2pdb1: xdrf2pdb1.o geomout.o misc.o rescode.o nazwy.o xdrf/libxdrf.a - ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb1-mult xdrf2pdb1.o geomout.o rescode.o misc.o nazwy.o xdrf/libxdrf.a - -clean: - rm -f *.o diff --git a/source/xdrfpdb/src-M/Makefile b/source/xdrfpdb/src-M/Makefile new file mode 120000 index 0000000..696c70e --- /dev/null +++ b/source/xdrfpdb/src-M/Makefile @@ -0,0 +1 @@ +Makefile_ifort \ No newline at end of file diff --git a/source/xdrfpdb/src-M/xdrf b/source/xdrfpdb/src-M/xdrf index ef4af73..26825c5 120000 --- a/source/xdrfpdb/src-M/xdrf +++ b/source/xdrfpdb/src-M/xdrf @@ -1 +1 @@ -../src/xdrf \ No newline at end of file +../../lib/xdrf \ No newline at end of file diff --git a/source/xdrfpdb/src/Makefile b/source/xdrfpdb/src/Makefile deleted file mode 100644 index 0e310ce..0000000 --- a/source/xdrfpdb/src/Makefile +++ /dev/null @@ -1,61 +0,0 @@ -# Set of programs to convert UNRES xdrf format (compressed Cartesian coordinates) to PDF -# or raw-Cartesian format (*.x) or to extract backbone angular coordinates (*.ang) -# The pdb files can be constructed from canonical or MREMD trajectories. -# -# The xdrf library is required -# -# Programs -# -# xdrf2pdb : converts a single cx trajectory file to PDB format -# xdrf2x : converts a single cx trajectory file to raw-coordinate (x) format -# xdrf2ang : extracts backbone angles from a cx trajectory file -# xdrf2pdb-m : converts a selected trajectory of a MREMD run dumpend into a cx file to PDB format -# -# xdrf2pdb1 : converts conformation(s) selected from a wham post-processing run into PDB format -# xdrf2x1 : converts conformation(s) selected from a wham post-processing run into raw (x) format. -# -# 9/23/2010 A. Liwo - -FC=gfortran - -BINDIR = ../../../bin - -#OPT = -fast -OPT = - -FFLAGS = -c ${OPT} - -CPPFLAGS = -DNEWUNRES - -M4 = m4 -M4FILE = underscore.m4 - -.SUFFIXES: .F -.F.o: - ${FC} ${FFLAGS} ${CPPFLAGS} $*.F -.c.o: - ${CC} -c ${CPPFLAGS} $*.c - -all:xdrf2pdb xdrf2pdb-m - -xdrf2pdb: xdrf2pdb.o geomout.o misc.o rescode.o nazwy.o xdrf/libxdrf.a - ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb xdrf2pdb.o geomout.o rescode.o misc.o nazwy.o xdrf/libxdrf.a - -xdrf2pdb-m: xdrf2pdb-m.o geomout.o misc.o rescode.o nazwy.o xdrf/libxdrf.a - ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb-m xdrf2pdb-m.o geomout.o rescode.o misc.o nazwy.o xdrf/libxdrf.a - -xdrf2pdb1: xdrf2pdb1.o geomout.o misc.o rescode.o nazwy.o xdrf/libxdrf.a - ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb1 xdrf2pdb1.o geomout.o rescode.o misc.o nazwy.o xdrf/libxdrf.a - -xdrf2x: xdrf2x.o xdrf/libxdrf.a - ${FC} -o xdrf2x xdrf2x.o xdrf/libxdrf.a - -xdrf2x1: xdrf2x1.o xdrf/libxdrf.a - ${FC} -o xdrf2x1 xdrf2x1.o xdrf/libxdrf.a - -xdrf2ang: xdrf2ang.o misc.o rescode.o nazwy.o intcor.o arcos.o xdrf/libxdrf.a - ${FC} -Bstatic -o ${BINDIR}/xdrf2ang xdrf2ang.o rescode.o \ - misc.o nazwy.o intcor.o arcos.o xdrf/libxdrf.a - -clean: - rm -f *.o diff --git a/source/xdrfpdb/src/Makefile b/source/xdrfpdb/src/Makefile new file mode 120000 index 0000000..696c70e --- /dev/null +++ b/source/xdrfpdb/src/Makefile @@ -0,0 +1 @@ +Makefile_ifort \ No newline at end of file diff --git a/source/xdrfpdb/src/ftocstr.c b/source/xdrfpdb/src/ftocstr.c deleted file mode 100644 index ed2113f..0000000 --- a/source/xdrfpdb/src/ftocstr.c +++ /dev/null @@ -1,35 +0,0 @@ - - -int ftocstr(ds, dl, ss, sl) - char *ds, *ss; /* dst, src ptrs */ - int dl; /* dst max len */ - int sl; /* src len */ -{ - char *p; - - for (p = ss + sl; --p >= ss && *p == ' '; ) ; - sl = p - ss + 1; - dl--; - ds[0] = 0; - if (sl > dl) - return 1; - while (sl--) - (*ds++ = *ss++); - *ds = '\0'; - return 0; -} - - -int ctofstr(ds, dl, ss) - char *ds; /* dest space */ - int dl; /* max dest length */ - char *ss; /* src string (0-term) */ -{ - while (dl && *ss) { - *ds++ = *ss++; - dl--; - } - while (dl--) - *ds++ = ' '; - return 0; -} diff --git a/source/xdrfpdb/src/xdrf/Makefile b/source/xdrfpdb/src/xdrf/Makefile deleted file mode 100644 index 02c29f6..0000000 --- a/source/xdrfpdb/src/xdrf/Makefile +++ /dev/null @@ -1,27 +0,0 @@ -# This make file is part of the xdrf package. -# -# (C) 1995 Frans van Hoesel, hoesel@chem.rug.nl -# -# 2006 modified by Cezary Czaplewski - -# Set C compiler and flags for ARCH -CC = gcc -CFLAGS = -O - -M4 = m4 -M4FILE = underscore.m4 - -libxdrf.a: libxdrf.o ftocstr.o - ar cr libxdrf.a $? - -clean: - rm -f libxdrf.o ftocstr.o libxdrf.a - -ftocstr.o: ftocstr.c - $(CC) $(CFLAGS) -c ftocstr.c - -libxdrf.o: libxdrf.m4 $(M4FILE) - $(M4) $(M4FILE) libxdrf.m4 > libxdrf.c - $(CC) $(CFLAGS) -c libxdrf.c - rm -f libxdrf.c - diff --git a/source/xdrfpdb/src/xdrf/Makefile_jubl b/source/xdrfpdb/src/xdrf/Makefile_jubl deleted file mode 100644 index 8dc35cf..0000000 --- a/source/xdrfpdb/src/xdrf/Makefile_jubl +++ /dev/null @@ -1,31 +0,0 @@ -# This make file is part of the xdrf package. -# -# (C) 1995 Frans van Hoesel, hoesel@chem.rug.nl -# -# 2006 modified by Cezary Czaplewski - -# Set C compiler and flags for ARCH -BGLSYS = /bgl/BlueLight/ppcfloor/bglsys - -CC = /usr/bin/blrts_xlc -CPPC = /usr/bin/blrts_xlc - -CFLAGS= -O2 -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440d -qtune=440 - -M4 = m4 -M4FILE = RS6K.m4 - -libxdrf.a: libxdrf.o ftocstr.o xdr_array.o xdr.o xdr_float.o xdr_stdio.o - ar cr libxdrf.a $? - -clean: - rm -f *.o libxdrf.a - -ftocstr.o: ftocstr.c - $(CC) $(CFLAGS) -c ftocstr.c - -libxdrf.o: libxdrf.m4 $(M4FILE) - $(M4) $(M4FILE) libxdrf.m4 > libxdrf.c - $(CC) $(CFLAGS) -c libxdrf.c -# rm -f libxdrf.c - diff --git a/source/xdrfpdb/src/xdrf/Makefile_linux b/source/xdrfpdb/src/xdrf/Makefile_linux deleted file mode 100644 index f03276e..0000000 --- a/source/xdrfpdb/src/xdrf/Makefile_linux +++ /dev/null @@ -1,27 +0,0 @@ -# This make file is part of the xdrf package. -# -# (C) 1995 Frans van Hoesel, hoesel@chem.rug.nl -# -# 2006 modified by Cezary Czaplewski - -# Set C compiler and flags for ARCH -CC = cc -CFLAGS = -O - -M4 = m4 -M4FILE = underscore.m4 - -libxdrf.a: libxdrf.o ftocstr.o - ar cr libxdrf.a $? - -clean: - rm -f libxdrf.o ftocstr.o libxdrf.a - -ftocstr.o: ftocstr.c - $(CC) $(CFLAGS) -c ftocstr.c - -libxdrf.o: libxdrf.m4 $(M4FILE) - $(M4) $(M4FILE) libxdrf.m4 > libxdrf.c - $(CC) $(CFLAGS) -c libxdrf.c - rm -f libxdrf.c - diff --git a/source/xdrfpdb/src/xdrf/RS6K.m4 b/source/xdrfpdb/src/xdrf/RS6K.m4 deleted file mode 100644 index 0331d97..0000000 --- a/source/xdrfpdb/src/xdrf/RS6K.m4 +++ /dev/null @@ -1,20 +0,0 @@ -divert(-1) -undefine(`len') -# -# do nothing special to FORTRAN function names -# -define(`FUNCTION',`$1') -# -# FORTRAN character strings are passed as follows: -# a pointer to the base of the string is passed in the normal -# argument list, and the length is passed by value as an extra -# argument, after all of the other arguments. -# -define(`ARGS',`($1`'undivert(1))') -define(`SAVE',`divert(1)$1`'divert(0)') -define(`STRING_ARG',`$1_ptr`'SAVE(`, $1_len')') -define(`STRING_ARG_DECL',`char * $1_ptr; int $1_len') -define(`STRING_LEN',`$1_len') -define(`STRING_PTR',`$1_ptr') -divert(0) - diff --git a/source/xdrfpdb/src/xdrf/ftocstr.c b/source/xdrfpdb/src/xdrf/ftocstr.c deleted file mode 100644 index ed2113f..0000000 --- a/source/xdrfpdb/src/xdrf/ftocstr.c +++ /dev/null @@ -1,35 +0,0 @@ - - -int ftocstr(ds, dl, ss, sl) - char *ds, *ss; /* dst, src ptrs */ - int dl; /* dst max len */ - int sl; /* src len */ -{ - char *p; - - for (p = ss + sl; --p >= ss && *p == ' '; ) ; - sl = p - ss + 1; - dl--; - ds[0] = 0; - if (sl > dl) - return 1; - while (sl--) - (*ds++ = *ss++); - *ds = '\0'; - return 0; -} - - -int ctofstr(ds, dl, ss) - char *ds; /* dest space */ - int dl; /* max dest length */ - char *ss; /* src string (0-term) */ -{ - while (dl && *ss) { - *ds++ = *ss++; - dl--; - } - while (dl--) - *ds++ = ' '; - return 0; -} diff --git a/source/xdrfpdb/src/xdrf/libxdrf.m4 b/source/xdrfpdb/src/xdrf/libxdrf.m4 deleted file mode 100644 index a6da458..0000000 --- a/source/xdrfpdb/src/xdrf/libxdrf.m4 +++ /dev/null @@ -1,1238 +0,0 @@ -/*____________________________________________________________________________ - | - | libxdrf - portable fortran interface to xdr. some xdr routines - | are C routines for compressed coordinates - | - | version 1.1 - | - | This collection of routines is intended to write and read - | data in a portable way to a file, so data written on one type - | of machine can be read back on a different type. - | - | all fortran routines use an integer 'xdrid', which is an id to the - | current xdr file, and is set by xdrfopen. - | most routines have in integer 'ret' which is the return value. - | The value of 'ret' is zero on failure, and most of the time one - | on succes. - | - | There are three routines useful for C users: - | xdropen(), xdrclose(), xdr3dfcoord(). - | The first two replace xdrstdio_create and xdr_destroy, and *must* be - | used when you plan to use xdr3dfcoord(). (they are also a bit - | easier to interface). For writing data other than compressed coordinates - | you should use the standard C xdr routines (see xdr man page) - | - | xdrfopen(xdrid, filename, mode, ret) - | character *(*) filename - | character *(*) mode - | - | this will open the file with the given filename (string) - | and the given mode, it returns an id in xdrid, which is - | to be used in all other calls to xdrf routines. - | mode is 'w' to create, or update an file, for all other - | values of mode the file is opened for reading - | - | you need to call xdrfclose to flush the output and close - | the file. - | Note that you should not use xdrstdio_create, which comes with the - | standard xdr library - | - | xdrfclose(xdrid, ret) - | flush the data to the file, and closes the file; - | You should not use xdr_destroy (which comes standard with - | the xdr libraries. - | - | xdrfbool(xdrid, bp, ret) - | integer pb - | - | This filter produces values of either 1 or 0 - | - | xdrfchar(xdrid, cp, ret) - | character cp - | - | filter that translate between characters and their xdr representation - | Note that the characters in not compressed and occupies 4 bytes. - | - | xdrfdouble(xdrid, dp, ret) - | double dp - | - | read/write a double. - | - | xdrffloat(xdrid, fp, ret) - | float fp - | - | read/write a float. - | - | xdrfint(xdrid, ip, ret) - | integer ip - | - | read/write integer. - | - | xdrflong(xdrid, lp, ret) - | integer lp - | - | this routine has a possible portablility problem due to 64 bits longs. - | - | xdrfshort(xdrid, sp, ret) - | integer *2 sp - | - | xdrfstring(xdrid, sp, maxsize, ret) - | character *(*) - | integer maxsize - | - | read/write a string, with maximum length given by maxsize - | - | xdrfwrapstring(xdris, sp, ret) - | character *(*) - | - | read/write a string (it is the same as xdrfstring accept that it finds - | the stringlength itself. - | - | xdrfvector(xdrid, cp, size, xdrfproc, ret) - | character *(*) - | integer size - | external xdrfproc - | - | read/write an array pointed to by cp, with number of elements - | defined by 'size'. the routine 'xdrfproc' is the name - | of one of the above routines to read/write data (like xdrfdouble) - | In contrast with the c-version you don't need to specify the - | byte size of an element. - | xdrfstring is not allowed here (it is in the c version) - | - | xdrf3dfcoord(xdrid, fp, size, precision, ret) - | real (*) fp - | real precision - | integer size - | - | this is *NOT* a standard xdr routine. I named it this way, because - | it invites people to use the other xdr routines. - | It is introduced to store specifically 3d coordinates of molecules - | (as found in molecular dynamics) and it writes it in a compressed way. - | It starts by multiplying all numbers by precision and - | rounding the result to integer. effectively converting - | all floating point numbers to fixed point. - | it uses an algorithm for compression that is optimized for - | molecular data, but could be used for other 3d coordinates - | as well. There is subtantial overhead involved, so call this - | routine only if you have a large number of coordinates to read/write - | - | ________________________________________________________________________ - | - | Below are the routines to be used by C programmers. Use the 'normal' - | xdr routines to write integers, floats, etc (see man xdr) - | - | int xdropen(XDR *xdrs, const char *filename, const char *type) - | This will open the file with the given filename and the - | given mode. You should pass it an allocated XDR struct - | in xdrs, to be used in all other calls to xdr routines. - | Mode is 'w' to create, or update an file, and for all - | other values of mode the file is opened for reading. - | You need to call xdrclose to flush the output and close - | the file. - | - | Note that you should not use xdrstdio_create, which - | comes with the standard xdr library. - | - | int xdrclose(XDR *xdrs) - | Flush the data to the file, and close the file; - | You should not use xdr_destroy (which comes standard - | with the xdr libraries). - | - | int xdr3dfcoord(XDR *xdrs, float *fp, int *size, float *precision) - | This is \fInot\fR a standard xdr routine. I named it this - | way, because it invites people to use the other xdr - | routines. - | - | (c) 1995 Frans van Hoesel, hoesel@chem.rug.nl -*/ - - -#include -#include -#include -/* #include -#include */ -#include "xdr.h" -#include -#include -#include "xdrf.h" - -int ftocstr(char *, int, char *, int); -int ctofstr(char *, int, char *); - -#define MAXID 20 -static FILE *xdrfiles[MAXID]; -static XDR *xdridptr[MAXID]; -static char xdrmodes[MAXID]; -static unsigned int cnt; - -typedef void (* FUNCTION(xdrfproc)) (int *, void *, int *); - -void -FUNCTION(xdrfbool) ARGS(`xdrid, pb, ret') -int *xdrid, *ret; -int *pb; -{ - *ret = xdr_bool(xdridptr[*xdrid], (bool_t *) pb); - cnt += sizeof(int); -} - -void -FUNCTION(xdrfchar) ARGS(`xdrid, cp, ret') -int *xdrid, *ret; -char *cp; -{ - *ret = xdr_char(xdridptr[*xdrid], cp); - cnt += sizeof(char); -} - -void -FUNCTION(xdrfdouble) ARGS(`xdrid, dp, ret') -int *xdrid, *ret; -double *dp; -{ - *ret = xdr_double(xdridptr[*xdrid], dp); - cnt += sizeof(double); -} - -void -FUNCTION(xdrffloat) ARGS(`xdrid, fp, ret') -int *xdrid, *ret; -float *fp; -{ - *ret = xdr_float(xdridptr[*xdrid], fp); - cnt += sizeof(float); -} - -void -FUNCTION(xdrfint) ARGS(`xdrid, ip, ret') -int *xdrid, *ret; -int *ip; -{ - *ret = xdr_int(xdridptr[*xdrid], ip); - cnt += sizeof(int); -} - -void -FUNCTION(xdrflong) ARGS(`xdrid, lp, ret') -int *xdrid, *ret; -long *lp; -{ - *ret = xdr_long(xdridptr[*xdrid], lp); - cnt += sizeof(long); -} - -void -FUNCTION(xdrfshort) ARGS(`xdrid, sp, ret') -int *xdrid, *ret; -short *sp; -{ - *ret = xdr_short(xdridptr[*xdrid], sp); - cnt += sizeof(sp); -} - -void -FUNCTION(xdrfuchar) ARGS(`xdrid, ucp, ret') -int *xdrid, *ret; -char *ucp; -{ - *ret = xdr_u_char(xdridptr[*xdrid], ucp); - cnt += sizeof(char); -} - -void -FUNCTION(xdrfulong) ARGS(`xdrid, ulp, ret') -int *xdrid, *ret; -unsigned long *ulp; -{ - *ret = xdr_u_long(xdridptr[*xdrid], ulp); - cnt += sizeof(unsigned long); -} - -void -FUNCTION(xdrfushort) ARGS(`xdrid, usp, ret') -int *xdrid, *ret; -unsigned short *usp; -{ - *ret = xdr_u_short(xdridptr[*xdrid], usp); - cnt += sizeof(unsigned short); -} - -void -FUNCTION(xdrf3dfcoord) ARGS(`xdrid, fp, size, precision, ret') -int *xdrid, *ret; -float *fp; -int *size; -float *precision; -{ - *ret = xdr3dfcoord(xdridptr[*xdrid], fp, size, precision); -} - -void -FUNCTION(xdrfstring) ARGS(`xdrid, STRING_ARG(sp), maxsize, ret') -int *xdrid, *ret; -STRING_ARG_DECL(sp); -int *maxsize; -{ - char *tsp; - - tsp = (char*) malloc(((STRING_LEN(sp)) + 1) * sizeof(char)); - if (tsp == NULL) { - *ret = -1; - return; - } - if (ftocstr(tsp, *maxsize+1, STRING_PTR(sp), STRING_LEN(sp))) { - *ret = -1; - free(tsp); - return; - } - *ret = xdr_string(xdridptr[*xdrid], (char **) &tsp, (u_int) *maxsize); - ctofstr( STRING_PTR(sp), STRING_LEN(sp), tsp); - cnt += *maxsize; - free(tsp); -} - -void -FUNCTION(xdrfwrapstring) ARGS(`xdrid, STRING_ARG(sp), ret') -int *xdrid, *ret; -STRING_ARG_DECL(sp); -{ - char *tsp; - int maxsize; - maxsize = (STRING_LEN(sp)) + 1; - tsp = (char*) malloc(maxsize * sizeof(char)); - if (tsp == NULL) { - *ret = -1; - return; - } - if (ftocstr(tsp, maxsize, STRING_PTR(sp), STRING_LEN(sp))) { - *ret = -1; - free(tsp); - return; - } - *ret = xdr_string(xdridptr[*xdrid], (char **) &tsp, (u_int)maxsize); - ctofstr( STRING_PTR(sp), STRING_LEN(sp), tsp); - cnt += maxsize; - free(tsp); -} - -void -FUNCTION(xdrfopaque) ARGS(`xdrid, cp, ccnt, ret') -int *xdrid, *ret; -caddr_t *cp; -int *ccnt; -{ - *ret = xdr_opaque(xdridptr[*xdrid], (caddr_t)*cp, (u_int)*ccnt); - cnt += *ccnt; -} - -void -FUNCTION(xdrfsetpos) ARGS(`xdrid, pos, ret') -int *xdrid, *ret; -int *pos; -{ - *ret = xdr_setpos(xdridptr[*xdrid], (u_int) *pos); -} - -void -FUNCTION(xdrf) ARGS(`xdrid, pos') -int *xdrid, *pos; -{ - *pos = xdr_getpos(xdridptr[*xdrid]); -} - -void -FUNCTION(xdrfvector) ARGS(`xdrid, cp, size, elproc, ret') -int *xdrid, *ret; -char *cp; -int *size; -FUNCTION(xdrfproc) elproc; -{ - int lcnt; - cnt = 0; - for (lcnt = 0; lcnt < *size; lcnt++) { - elproc(xdrid, (cp+cnt) , ret); - } -} - - -void -FUNCTION(xdrfclose) ARGS(`xdrid, ret') -int *xdrid; -int *ret; -{ - *ret = xdrclose(xdridptr[*xdrid]); - cnt = 0; -} - -void -FUNCTION(xdrfopen) ARGS(`xdrid, STRING_ARG(fp), STRING_ARG(mode), ret') -int *xdrid; -STRING_ARG_DECL(fp); -STRING_ARG_DECL(mode); -int *ret; -{ - char fname[512]; - char fmode[3]; - - if (ftocstr(fname, sizeof(fname), STRING_PTR(fp), STRING_LEN(fp))) { - *ret = 0; - } - if (ftocstr(fmode, sizeof(fmode), STRING_PTR(mode), - STRING_LEN(mode))) { - *ret = 0; - } - - *xdrid = xdropen(NULL, fname, fmode); - if (*xdrid == 0) - *ret = 0; - else - *ret = 1; -} - -/*___________________________________________________________________________ - | - | what follows are the C routines for opening, closing xdr streams - | and the routine to read/write compressed coordinates together - | with some routines to assist in this task (those are marked - | static and cannot be called from user programs) -*/ -#define MAXABS INT_MAX-2 - -#ifndef MIN -#define MIN(x,y) ((x) < (y) ? (x):(y)) -#endif -#ifndef MAX -#define MAX(x,y) ((x) > (y) ? (x):(y)) -#endif -#ifndef SQR -#define SQR(x) ((x)*(x)) -#endif -static int magicints[] = { - 0, 0, 0, 0, 0, 0, 0, 0, 0, - 8, 10, 12, 16, 20, 25, 32, 40, 50, 64, - 80, 101, 128, 161, 203, 256, 322, 406, 512, 645, - 812, 1024, 1290, 1625, 2048, 2580, 3250, 4096, 5060, 6501, - 8192, 10321, 13003, 16384, 20642, 26007, 32768, 41285, 52015, 65536, - 82570, 104031, 131072, 165140, 208063, 262144, 330280, 416127, 524287, 660561, - 832255, 1048576, 1321122, 1664510, 2097152, 2642245, 3329021, 4194304, 5284491, 6658042, - 8388607, 10568983, 13316085, 16777216 }; - -#define FIRSTIDX 9 -/* note that magicints[FIRSTIDX-1] == 0 */ -#define LASTIDX (sizeof(magicints) / sizeof(*magicints)) - - -/*__________________________________________________________________________ - | - | xdropen - open xdr file - | - | This versions differs from xdrstdio_create, because I need to know - | the state of the file (read or write) so I can use xdr3dfcoord - | in eigther read or write mode, and the file descriptor - | so I can close the file (something xdr_destroy doesn't do). - | -*/ - -int xdropen(XDR *xdrs, const char *filename, const char *type) { - static int init_done = 0; - enum xdr_op lmode; - const char *type1; - int xdrid; - - if (init_done == 0) { - for (xdrid = 1; xdrid < MAXID; xdrid++) { - xdridptr[xdrid] = NULL; - } - init_done = 1; - } - xdrid = 1; - while (xdrid < MAXID && xdridptr[xdrid] != NULL) { - xdrid++; - } - if (xdrid == MAXID) { - return 0; - } - if (*type == 'w' || *type == 'W') { - type = "w+"; - type1 = "w+"; - lmode = XDR_ENCODE; - } else if (*type == 'a' || *type == 'A') { - type = "w+"; - type1 = "a+"; - lmode = XDR_ENCODE; - } else { - type = "r"; - type1 = "r"; - lmode = XDR_DECODE; - } - xdrfiles[xdrid] = fopen(filename, type1); - if (xdrfiles[xdrid] == NULL) { - xdrs = NULL; - return 0; - } - xdrmodes[xdrid] = *type; - /* next test isn't usefull in the case of C language - * but is used for the Fortran interface - * (C users are expected to pass the address of an already allocated - * XDR staructure) - */ - if (xdrs == NULL) { - xdridptr[xdrid] = (XDR *) malloc(sizeof(XDR)); - xdrstdio_create(xdridptr[xdrid], xdrfiles[xdrid], lmode); - } else { - xdridptr[xdrid] = xdrs; - xdrstdio_create(xdrs, xdrfiles[xdrid], lmode); - } - return xdrid; -} - -/*_________________________________________________________________________ - | - | xdrclose - close a xdr file - | - | This will flush the xdr buffers, and destroy the xdr stream. - | It also closes the associated file descriptor (this is *not* - | done by xdr_destroy). - | -*/ - -int xdrclose(XDR *xdrs) { - int xdrid; - - if (xdrs == NULL) { - fprintf(stderr, "xdrclose: passed a NULL pointer\n"); - exit(1); - } - for (xdrid = 1; xdrid < MAXID; xdrid++) { - if (xdridptr[xdrid] == xdrs) { - - xdr_destroy(xdrs); - fclose(xdrfiles[xdrid]); - xdridptr[xdrid] = NULL; - return 1; - } - } - fprintf(stderr, "xdrclose: no such open xdr file\n"); - exit(1); - -} - -/*____________________________________________________________________________ - | - | sendbits - encode num into buf using the specified number of bits - | - | This routines appends the value of num to the bits already present in - | the array buf. You need to give it the number of bits to use and you - | better make sure that this number of bits is enough to hold the value - | Also num must be positive. - | -*/ - -static void sendbits(int buf[], int num_of_bits, int num) { - - unsigned int cnt, lastbyte; - int lastbits; - unsigned char * cbuf; - - cbuf = ((unsigned char *)buf) + 3 * sizeof(*buf); - cnt = (unsigned int) buf[0]; - lastbits = buf[1]; - lastbyte =(unsigned int) buf[2]; - while (num_of_bits >= 8) { - lastbyte = (lastbyte << 8) | ((num >> (num_of_bits -8)) /* & 0xff*/); - cbuf[cnt++] = lastbyte >> lastbits; - num_of_bits -= 8; - } - if (num_of_bits > 0) { - lastbyte = (lastbyte << num_of_bits) | num; - lastbits += num_of_bits; - if (lastbits >= 8) { - lastbits -= 8; - cbuf[cnt++] = lastbyte >> lastbits; - } - } - buf[0] = cnt; - buf[1] = lastbits; - buf[2] = lastbyte; - if (lastbits>0) { - cbuf[cnt] = lastbyte << (8 - lastbits); - } -} - -/*_________________________________________________________________________ - | - | sizeofint - calculate bitsize of an integer - | - | return the number of bits needed to store an integer with given max size - | -*/ - -static int sizeofint(const int size) { - unsigned int num = 1; - int num_of_bits = 0; - - while (size >= num && num_of_bits < 32) { - num_of_bits++; - num <<= 1; - } - return num_of_bits; -} - -/*___________________________________________________________________________ - | - | sizeofints - calculate 'bitsize' of compressed ints - | - | given the number of small unsigned integers and the maximum value - | return the number of bits needed to read or write them with the - | routines receiveints and sendints. You need this parameter when - | calling these routines. Note that for many calls I can use - | the variable 'smallidx' which is exactly the number of bits, and - | So I don't need to call 'sizeofints for those calls. -*/ - -static int sizeofints( const int num_of_ints, unsigned int sizes[]) { - int i, num; - unsigned int num_of_bytes, num_of_bits, bytes[32], bytecnt, tmp; - num_of_bytes = 1; - bytes[0] = 1; - num_of_bits = 0; - for (i=0; i < num_of_ints; i++) { - tmp = 0; - for (bytecnt = 0; bytecnt < num_of_bytes; bytecnt++) { - tmp = bytes[bytecnt] * sizes[i] + tmp; - bytes[bytecnt] = tmp & 0xff; - tmp >>= 8; - } - while (tmp != 0) { - bytes[bytecnt++] = tmp & 0xff; - tmp >>= 8; - } - num_of_bytes = bytecnt; - } - num = 1; - num_of_bytes--; - while (bytes[num_of_bytes] >= num) { - num_of_bits++; - num *= 2; - } - return num_of_bits + num_of_bytes * 8; - -} - -/*____________________________________________________________________________ - | - | sendints - send a small set of small integers in compressed format - | - | this routine is used internally by xdr3dfcoord, to send a set of - | small integers to the buffer. - | Multiplication with fixed (specified maximum ) sizes is used to get - | to one big, multibyte integer. Allthough the routine could be - | modified to handle sizes bigger than 16777216, or more than just - | a few integers, this is not done, because the gain in compression - | isn't worth the effort. Note that overflowing the multiplication - | or the byte buffer (32 bytes) is unchecked and causes bad results. - | - */ - -static void sendints(int buf[], const int num_of_ints, const int num_of_bits, - unsigned int sizes[], unsigned int nums[]) { - - int i; - unsigned int bytes[32], num_of_bytes, bytecnt, tmp; - - tmp = nums[0]; - num_of_bytes = 0; - do { - bytes[num_of_bytes++] = tmp & 0xff; - tmp >>= 8; - } while (tmp != 0); - - for (i = 1; i < num_of_ints; i++) { - if (nums[i] >= sizes[i]) { - fprintf(stderr,"major breakdown in sendints num %d doesn't " - "match size %d\n", nums[i], sizes[i]); - exit(1); - } - /* use one step multiply */ - tmp = nums[i]; - for (bytecnt = 0; bytecnt < num_of_bytes; bytecnt++) { - tmp = bytes[bytecnt] * sizes[i] + tmp; - bytes[bytecnt] = tmp & 0xff; - tmp >>= 8; - } - while (tmp != 0) { - bytes[bytecnt++] = tmp & 0xff; - tmp >>= 8; - } - num_of_bytes = bytecnt; - } - if (num_of_bits >= num_of_bytes * 8) { - for (i = 0; i < num_of_bytes; i++) { - sendbits(buf, 8, bytes[i]); - } - sendbits(buf, num_of_bits - num_of_bytes * 8, 0); - } else { - for (i = 0; i < num_of_bytes-1; i++) { - sendbits(buf, 8, bytes[i]); - } - sendbits(buf, num_of_bits- (num_of_bytes -1) * 8, bytes[i]); - } -} - - -/*___________________________________________________________________________ - | - | receivebits - decode number from buf using specified number of bits - | - | extract the number of bits from the array buf and construct an integer - | from it. Return that value. - | -*/ - -static int receivebits(int buf[], int num_of_bits) { - - int cnt, num; - unsigned int lastbits, lastbyte; - unsigned char * cbuf; - int mask = (1 << num_of_bits) -1; - - cbuf = ((unsigned char *)buf) + 3 * sizeof(*buf); - cnt = buf[0]; - lastbits = (unsigned int) buf[1]; - lastbyte = (unsigned int) buf[2]; - - num = 0; - while (num_of_bits >= 8) { - lastbyte = ( lastbyte << 8 ) | cbuf[cnt++]; - num |= (lastbyte >> lastbits) << (num_of_bits - 8); - num_of_bits -=8; - } - if (num_of_bits > 0) { - if (lastbits < num_of_bits) { - lastbits += 8; - lastbyte = (lastbyte << 8) | cbuf[cnt++]; - } - lastbits -= num_of_bits; - num |= (lastbyte >> lastbits) & ((1 << num_of_bits) -1); - } - num &= mask; - buf[0] = cnt; - buf[1] = lastbits; - buf[2] = lastbyte; - return num; -} - -/*____________________________________________________________________________ - | - | receiveints - decode 'small' integers from the buf array - | - | this routine is the inverse from sendints() and decodes the small integers - | written to buf by calculating the remainder and doing divisions with - | the given sizes[]. You need to specify the total number of bits to be - | used from buf in num_of_bits. - | -*/ - -static void receiveints(int buf[], const int num_of_ints, int num_of_bits, - unsigned int sizes[], int nums[]) { - int bytes[32]; - int i, j, num_of_bytes, p, num; - - bytes[1] = bytes[2] = bytes[3] = 0; - num_of_bytes = 0; - while (num_of_bits > 8) { - bytes[num_of_bytes++] = receivebits(buf, 8); - num_of_bits -= 8; - } - if (num_of_bits > 0) { - bytes[num_of_bytes++] = receivebits(buf, num_of_bits); - } - for (i = num_of_ints-1; i > 0; i--) { - num = 0; - for (j = num_of_bytes-1; j >=0; j--) { - num = (num << 8) | bytes[j]; - p = num / sizes[i]; - bytes[j] = p; - num = num - p * sizes[i]; - } - nums[i] = num; - } - nums[0] = bytes[0] | (bytes[1] << 8) | (bytes[2] << 16) | (bytes[3] << 24); -} - -/*____________________________________________________________________________ - | - | xdr3dfcoord - read or write compressed 3d coordinates to xdr file. - | - | this routine reads or writes (depending on how you opened the file with - | xdropen() ) a large number of 3d coordinates (stored in *fp). - | The number of coordinates triplets to write is given by *size. On - | read this number may be zero, in which case it reads as many as were written - | or it may specify the number if triplets to read (which should match the - | number written). - | Compression is achieved by first converting all floating numbers to integer - | using multiplication by *precision and rounding to the nearest integer. - | Then the minimum and maximum value are calculated to determine the range. - | The limited range of integers so found, is used to compress the coordinates. - | In addition the differences between succesive coordinates is calculated. - | If the difference happens to be 'small' then only the difference is saved, - | compressing the data even more. The notion of 'small' is changed dynamically - | and is enlarged or reduced whenever needed or possible. - | Extra compression is achieved in the case of GROMOS and coordinates of - | water molecules. GROMOS first writes out the Oxygen position, followed by - | the two hydrogens. In order to make the differences smaller (and thereby - | compression the data better) the order is changed into first one hydrogen - | then the oxygen, followed by the other hydrogen. This is rather special, but - | it shouldn't harm in the general case. - | - */ - -int xdr3dfcoord(XDR *xdrs, float *fp, int *size, float *precision) { - - - static int *ip = NULL; - static int oldsize; - static int *buf; - - int minint[3], maxint[3], mindiff, *lip, diff; - int lint1, lint2, lint3, oldlint1, oldlint2, oldlint3, smallidx; - int minidx, maxidx; - unsigned sizeint[3], sizesmall[3], bitsizeint[3], size3, *luip; - int flag, k; - int small, smaller, larger, i, is_small, is_smaller, run, prevrun; - float *lfp, lf; - int tmp, *thiscoord, prevcoord[3]; - unsigned int tmpcoord[30]; - - int bufsize, xdrid, lsize; - unsigned int bitsize; - float inv_precision; - int errval = 1; - - /* find out if xdrs is opened for reading or for writing */ - xdrid = 0; - while (xdridptr[xdrid] != xdrs) { - xdrid++; - if (xdrid >= MAXID) { - fprintf(stderr, "xdr error. no open xdr stream\n"); - exit (1); - } - } - if (xdrmodes[xdrid] == 'w') { - - /* xdrs is open for writing */ - - if (xdr_int(xdrs, size) == 0) - return 0; - size3 = *size * 3; - /* when the number of coordinates is small, don't try to compress; just - * write them as floats using xdr_vector - */ - if (*size <= 9 ) { - return (xdr_vector(xdrs, (char *) fp, size3, sizeof(*fp), - (xdrproc_t)xdr_float)); - } - - xdr_float(xdrs, precision); - if (ip == NULL) { - ip = (int *)malloc(size3 * sizeof(*ip)); - if (ip == NULL) { - fprintf(stderr,"malloc failed\n"); - exit(1); - } - bufsize = size3 * 1.2; - buf = (int *)malloc(bufsize * sizeof(*buf)); - if (buf == NULL) { - fprintf(stderr,"malloc failed\n"); - exit(1); - } - oldsize = *size; - } else if (*size > oldsize) { - ip = (int *)realloc(ip, size3 * sizeof(*ip)); - if (ip == NULL) { - fprintf(stderr,"malloc failed\n"); - exit(1); - } - bufsize = size3 * 1.2; - buf = (int *)realloc(buf, bufsize * sizeof(*buf)); - if (buf == NULL) { - fprintf(stderr,"malloc failed\n"); - exit(1); - } - oldsize = *size; - } - /* buf[0-2] are special and do not contain actual data */ - buf[0] = buf[1] = buf[2] = 0; - minint[0] = minint[1] = minint[2] = INT_MAX; - maxint[0] = maxint[1] = maxint[2] = INT_MIN; - prevrun = -1; - lfp = fp; - lip = ip; - mindiff = INT_MAX; - oldlint1 = oldlint2 = oldlint3 = 0; - while(lfp < fp + size3 ) { - /* find nearest integer */ - if (*lfp >= 0.0) - lf = *lfp * *precision + 0.5; - else - lf = *lfp * *precision - 0.5; - if (fabs(lf) > MAXABS) { - /* scaling would cause overflow */ - errval = 0; - } - lint1 = lf; - if (lint1 < minint[0]) minint[0] = lint1; - if (lint1 > maxint[0]) maxint[0] = lint1; - *lip++ = lint1; - lfp++; - if (*lfp >= 0.0) - lf = *lfp * *precision + 0.5; - else - lf = *lfp * *precision - 0.5; - if (fabs(lf) > MAXABS) { - /* scaling would cause overflow */ - errval = 0; - } - lint2 = lf; - if (lint2 < minint[1]) minint[1] = lint2; - if (lint2 > maxint[1]) maxint[1] = lint2; - *lip++ = lint2; - lfp++; - if (*lfp >= 0.0) - lf = *lfp * *precision + 0.5; - else - lf = *lfp * *precision - 0.5; - if (fabs(lf) > MAXABS) { - /* scaling would cause overflow */ - errval = 0; - } - lint3 = lf; - if (lint3 < minint[2]) minint[2] = lint3; - if (lint3 > maxint[2]) maxint[2] = lint3; - *lip++ = lint3; - lfp++; - diff = abs(oldlint1-lint1)+abs(oldlint2-lint2)+abs(oldlint3-lint3); - if (diff < mindiff && lfp > fp + 3) - mindiff = diff; - oldlint1 = lint1; - oldlint2 = lint2; - oldlint3 = lint3; - } - xdr_int(xdrs, &(minint[0])); - xdr_int(xdrs, &(minint[1])); - xdr_int(xdrs, &(minint[2])); - - xdr_int(xdrs, &(maxint[0])); - xdr_int(xdrs, &(maxint[1])); - xdr_int(xdrs, &(maxint[2])); - - if ((float)maxint[0] - (float)minint[0] >= MAXABS || - (float)maxint[1] - (float)minint[1] >= MAXABS || - (float)maxint[2] - (float)minint[2] >= MAXABS) { - /* turning value in unsigned by subtracting minint - * would cause overflow - */ - errval = 0; - } - sizeint[0] = maxint[0] - minint[0]+1; - sizeint[1] = maxint[1] - minint[1]+1; - sizeint[2] = maxint[2] - minint[2]+1; - - /* check if one of the sizes is to big to be multiplied */ - if ((sizeint[0] | sizeint[1] | sizeint[2] ) > 0xffffff) { - bitsizeint[0] = sizeofint(sizeint[0]); - bitsizeint[1] = sizeofint(sizeint[1]); - bitsizeint[2] = sizeofint(sizeint[2]); - bitsize = 0; /* flag the use of large sizes */ - } else { - bitsize = sizeofints(3, sizeint); - } - lip = ip; - luip = (unsigned int *) ip; - smallidx = FIRSTIDX; - while (smallidx < LASTIDX && magicints[smallidx] < mindiff) { - smallidx++; - } - xdr_int(xdrs, &smallidx); - maxidx = MIN(LASTIDX, smallidx + 8) ; - minidx = maxidx - 8; /* often this equal smallidx */ - smaller = magicints[MAX(FIRSTIDX, smallidx-1)] / 2; - small = magicints[smallidx] / 2; - sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx]; - larger = magicints[maxidx] / 2; - i = 0; - while (i < *size) { - is_small = 0; - thiscoord = (int *)(luip) + i * 3; - if (smallidx < maxidx && i >= 1 && - abs(thiscoord[0] - prevcoord[0]) < larger && - abs(thiscoord[1] - prevcoord[1]) < larger && - abs(thiscoord[2] - prevcoord[2]) < larger) { - is_smaller = 1; - } else if (smallidx > minidx) { - is_smaller = -1; - } else { - is_smaller = 0; - } - if (i + 1 < *size) { - if (abs(thiscoord[0] - thiscoord[3]) < small && - abs(thiscoord[1] - thiscoord[4]) < small && - abs(thiscoord[2] - thiscoord[5]) < small) { - /* interchange first with second atom for better - * compression of water molecules - */ - tmp = thiscoord[0]; thiscoord[0] = thiscoord[3]; - thiscoord[3] = tmp; - tmp = thiscoord[1]; thiscoord[1] = thiscoord[4]; - thiscoord[4] = tmp; - tmp = thiscoord[2]; thiscoord[2] = thiscoord[5]; - thiscoord[5] = tmp; - is_small = 1; - } - - } - tmpcoord[0] = thiscoord[0] - minint[0]; - tmpcoord[1] = thiscoord[1] - minint[1]; - tmpcoord[2] = thiscoord[2] - minint[2]; - if (bitsize == 0) { - sendbits(buf, bitsizeint[0], tmpcoord[0]); - sendbits(buf, bitsizeint[1], tmpcoord[1]); - sendbits(buf, bitsizeint[2], tmpcoord[2]); - } else { - sendints(buf, 3, bitsize, sizeint, tmpcoord); - } - prevcoord[0] = thiscoord[0]; - prevcoord[1] = thiscoord[1]; - prevcoord[2] = thiscoord[2]; - thiscoord = thiscoord + 3; - i++; - - run = 0; - if (is_small == 0 && is_smaller == -1) - is_smaller = 0; - while (is_small && run < 8*3) { - if (is_smaller == -1 && ( - SQR(thiscoord[0] - prevcoord[0]) + - SQR(thiscoord[1] - prevcoord[1]) + - SQR(thiscoord[2] - prevcoord[2]) >= smaller * smaller)) { - is_smaller = 0; - } - - tmpcoord[run++] = thiscoord[0] - prevcoord[0] + small; - tmpcoord[run++] = thiscoord[1] - prevcoord[1] + small; - tmpcoord[run++] = thiscoord[2] - prevcoord[2] + small; - - prevcoord[0] = thiscoord[0]; - prevcoord[1] = thiscoord[1]; - prevcoord[2] = thiscoord[2]; - - i++; - thiscoord = thiscoord + 3; - is_small = 0; - if (i < *size && - abs(thiscoord[0] - prevcoord[0]) < small && - abs(thiscoord[1] - prevcoord[1]) < small && - abs(thiscoord[2] - prevcoord[2]) < small) { - is_small = 1; - } - } - if (run != prevrun || is_smaller != 0) { - prevrun = run; - sendbits(buf, 1, 1); /* flag the change in run-length */ - sendbits(buf, 5, run+is_smaller+1); - } else { - sendbits(buf, 1, 0); /* flag the fact that runlength did not change */ - } - for (k=0; k < run; k+=3) { - sendints(buf, 3, smallidx, sizesmall, &tmpcoord[k]); - } - if (is_smaller != 0) { - smallidx += is_smaller; - if (is_smaller < 0) { - small = smaller; - smaller = magicints[smallidx-1] / 2; - } else { - smaller = small; - small = magicints[smallidx] / 2; - } - sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx]; - } - } - if (buf[1] != 0) buf[0]++;; - xdr_int(xdrs, &(buf[0])); /* buf[0] holds the length in bytes */ - return errval * (xdr_opaque(xdrs, (caddr_t)&(buf[3]), (u_int)buf[0])); - } else { - - /* xdrs is open for reading */ - - if (xdr_int(xdrs, &lsize) == 0) - return 0; - if (*size != 0 && lsize != *size) { - fprintf(stderr, "wrong number of coordinates in xdr3dfcoor; " - "%d arg vs %d in file", *size, lsize); - } - *size = lsize; - size3 = *size * 3; - if (*size <= 9) { - return (xdr_vector(xdrs, (char *) fp, size3, sizeof(*fp), - (xdrproc_t)xdr_float)); - } - xdr_float(xdrs, precision); - if (ip == NULL) { - ip = (int *)malloc(size3 * sizeof(*ip)); - if (ip == NULL) { - fprintf(stderr,"malloc failed\n"); - exit(1); - } - bufsize = size3 * 1.2; - buf = (int *)malloc(bufsize * sizeof(*buf)); - if (buf == NULL) { - fprintf(stderr,"malloc failed\n"); - exit(1); - } - oldsize = *size; - } else if (*size > oldsize) { - ip = (int *)realloc(ip, size3 * sizeof(*ip)); - if (ip == NULL) { - fprintf(stderr,"malloc failed\n"); - exit(1); - } - bufsize = size3 * 1.2; - buf = (int *)realloc(buf, bufsize * sizeof(*buf)); - if (buf == NULL) { - fprintf(stderr,"malloc failed\n"); - exit(1); - } - oldsize = *size; - } - buf[0] = buf[1] = buf[2] = 0; - - xdr_int(xdrs, &(minint[0])); - xdr_int(xdrs, &(minint[1])); - xdr_int(xdrs, &(minint[2])); - - xdr_int(xdrs, &(maxint[0])); - xdr_int(xdrs, &(maxint[1])); - xdr_int(xdrs, &(maxint[2])); - - sizeint[0] = maxint[0] - minint[0]+1; - sizeint[1] = maxint[1] - minint[1]+1; - sizeint[2] = maxint[2] - minint[2]+1; - - /* check if one of the sizes is to big to be multiplied */ - if ((sizeint[0] | sizeint[1] | sizeint[2] ) > 0xffffff) { - bitsizeint[0] = sizeofint(sizeint[0]); - bitsizeint[1] = sizeofint(sizeint[1]); - bitsizeint[2] = sizeofint(sizeint[2]); - bitsize = 0; /* flag the use of large sizes */ - } else { - bitsize = sizeofints(3, sizeint); - } - - xdr_int(xdrs, &smallidx); - maxidx = MIN(LASTIDX, smallidx + 8) ; - minidx = maxidx - 8; /* often this equal smallidx */ - smaller = magicints[MAX(FIRSTIDX, smallidx-1)] / 2; - small = magicints[smallidx] / 2; - sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx] ; - larger = magicints[maxidx]; - - /* buf[0] holds the length in bytes */ - - if (xdr_int(xdrs, &(buf[0])) == 0) - return 0; - if (xdr_opaque(xdrs, (caddr_t)&(buf[3]), (u_int)buf[0]) == 0) - return 0; - buf[0] = buf[1] = buf[2] = 0; - - lfp = fp; - inv_precision = 1.0 / * precision; - run = 0; - i = 0; - lip = ip; - while ( i < lsize ) { - thiscoord = (int *)(lip) + i * 3; - - if (bitsize == 0) { - thiscoord[0] = receivebits(buf, bitsizeint[0]); - thiscoord[1] = receivebits(buf, bitsizeint[1]); - thiscoord[2] = receivebits(buf, bitsizeint[2]); - } else { - receiveints(buf, 3, bitsize, sizeint, thiscoord); - } - - i++; - thiscoord[0] += minint[0]; - thiscoord[1] += minint[1]; - thiscoord[2] += minint[2]; - - prevcoord[0] = thiscoord[0]; - prevcoord[1] = thiscoord[1]; - prevcoord[2] = thiscoord[2]; - - - flag = receivebits(buf, 1); - is_smaller = 0; - if (flag == 1) { - run = receivebits(buf, 5); - is_smaller = run % 3; - run -= is_smaller; - is_smaller--; - } - if (run > 0) { - thiscoord += 3; - for (k = 0; k < run; k+=3) { - receiveints(buf, 3, smallidx, sizesmall, thiscoord); - i++; - thiscoord[0] += prevcoord[0] - small; - thiscoord[1] += prevcoord[1] - small; - thiscoord[2] += prevcoord[2] - small; - if (k == 0) { - /* interchange first with second atom for better - * compression of water molecules - */ - tmp = thiscoord[0]; thiscoord[0] = prevcoord[0]; - prevcoord[0] = tmp; - tmp = thiscoord[1]; thiscoord[1] = prevcoord[1]; - prevcoord[1] = tmp; - tmp = thiscoord[2]; thiscoord[2] = prevcoord[2]; - prevcoord[2] = tmp; - *lfp++ = prevcoord[0] * inv_precision; - *lfp++ = prevcoord[1] * inv_precision; - *lfp++ = prevcoord[2] * inv_precision; - } else { - prevcoord[0] = thiscoord[0]; - prevcoord[1] = thiscoord[1]; - prevcoord[2] = thiscoord[2]; - } - *lfp++ = thiscoord[0] * inv_precision; - *lfp++ = thiscoord[1] * inv_precision; - *lfp++ = thiscoord[2] * inv_precision; - } - } else { - *lfp++ = thiscoord[0] * inv_precision; - *lfp++ = thiscoord[1] * inv_precision; - *lfp++ = thiscoord[2] * inv_precision; - } - smallidx += is_smaller; - if (is_smaller < 0) { - small = smaller; - if (smallidx > FIRSTIDX) { - smaller = magicints[smallidx - 1] /2; - } else { - smaller = 0; - } - } else if (is_smaller > 0) { - smaller = small; - small = magicints[smallidx] / 2; - } - sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx] ; - } - } - return 1; -} - - - diff --git a/source/xdrfpdb/src/xdrf/types.h b/source/xdrfpdb/src/xdrf/types.h deleted file mode 100644 index 871f3fd..0000000 --- a/source/xdrfpdb/src/xdrf/types.h +++ /dev/null @@ -1,99 +0,0 @@ -/* - * Sun RPC is a product of Sun Microsystems, Inc. and is provided for - * unrestricted use provided that this legend is included on all tape - * media and as a part of the software program in whole or part. Users - * may copy or modify Sun RPC without charge, but are not authorized - * to license or distribute it to anyone else except as part of a product or - * program developed by the user. - * - * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE - * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR - * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. - * - * Sun RPC is provided with no support and without any obligation on the - * part of Sun Microsystems, Inc. to assist in its use, correction, - * modification or enhancement. - * - * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE - * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC - * OR ANY PART THEREOF. - * - * In no event will Sun Microsystems, Inc. be liable for any lost revenue - * or profits or other special, indirect and consequential damages, even if - * Sun has been advised of the possibility of such damages. - * - * Sun Microsystems, Inc. - * 2550 Garcia Avenue - * Mountain View, California 94043 - */ -/* fixincludes should not add extern "C" to this file */ -/* - * Rpc additions to - */ -#ifndef _RPC_TYPES_H -#define _RPC_TYPES_H 1 - -typedef int bool_t; -typedef int enum_t; -/* This needs to be changed to uint32_t in the future */ -typedef unsigned long rpcprog_t; -typedef unsigned long rpcvers_t; -typedef unsigned long rpcproc_t; -typedef unsigned long rpcprot_t; -typedef unsigned long rpcport_t; - -#define __dontcare__ -1 - -#ifndef FALSE -# define FALSE (0) -#endif - -#ifndef TRUE -# define TRUE (1) -#endif - -#ifndef NULL -# define NULL 0 -#endif - -#include /* For malloc decl. */ -#define mem_alloc(bsize) malloc(bsize) -/* - * XXX: This must not use the second argument, or code in xdr_array.c needs - * to be modified. - */ -#define mem_free(ptr, bsize) free(ptr) - -#ifndef makedev /* ie, we haven't already included it */ -#include -#endif - -#ifndef __u_char_defined -typedef __u_char u_char; -typedef __u_short u_short; -typedef __u_int u_int; -typedef __u_long u_long; -typedef __quad_t quad_t; -typedef __u_quad_t u_quad_t; -typedef __fsid_t fsid_t; -# define __u_char_defined -#endif -#ifndef __daddr_t_defined -typedef __daddr_t daddr_t; -typedef __caddr_t caddr_t; -# define __daddr_t_defined -#endif - -#include -#include - -#include - -#ifndef INADDR_LOOPBACK -#define INADDR_LOOPBACK (u_long)0x7F000001 -#endif -#ifndef MAXHOSTNAMELEN -#define MAXHOSTNAMELEN 64 -#endif - -#endif /* rpc/types.h */ diff --git a/source/xdrfpdb/src/xdrf/underscore.m4 b/source/xdrfpdb/src/xdrf/underscore.m4 deleted file mode 100644 index 4d620a0..0000000 --- a/source/xdrfpdb/src/xdrf/underscore.m4 +++ /dev/null @@ -1,19 +0,0 @@ -divert(-1) -undefine(`len') -# -# append an underscore to FORTRAN function names -# -define(`FUNCTION',`$1_') -# -# FORTRAN character strings are passed as follows: -# a pointer to the base of the string is passed in the normal -# argument list, and the length is passed by value as an extra -# argument, after all of the other arguments. -# -define(`ARGS',`($1`'undivert(1))') -define(`SAVE',`divert(1)$1`'divert(0)') -define(`STRING_ARG',`$1_ptr`'SAVE(`, $1_len')') -define(`STRING_ARG_DECL',`char * $1_ptr; int $1_len') -define(`STRING_LEN',`$1_len') -define(`STRING_PTR',`$1_ptr') -divert(0) diff --git a/source/xdrfpdb/src/xdrf/xdr.c b/source/xdrfpdb/src/xdrf/xdr.c deleted file mode 100644 index 33b8544..0000000 --- a/source/xdrfpdb/src/xdrf/xdr.c +++ /dev/null @@ -1,752 +0,0 @@ -# define INTUSE(name) name -# define INTDEF(name) -/* @(#)xdr.c 2.1 88/07/29 4.0 RPCSRC */ -/* - * Sun RPC is a product of Sun Microsystems, Inc. and is provided for - * unrestricted use provided that this legend is included on all tape - * media and as a part of the software program in whole or part. Users - * may copy or modify Sun RPC without charge, but are not authorized - * to license or distribute it to anyone else except as part of a product or - * program developed by the user. - * - * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE - * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR - * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. - * - * Sun RPC is provided with no support and without any obligation on the - * part of Sun Microsystems, Inc. to assist in its use, correction, - * modification or enhancement. - * - * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE - * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC - * OR ANY PART THEREOF. - * - * In no event will Sun Microsystems, Inc. be liable for any lost revenue - * or profits or other special, indirect and consequential damages, even if - * Sun has been advised of the possibility of such damages. - * - * Sun Microsystems, Inc. - * 2550 Garcia Avenue - * Mountain View, California 94043 - */ -#if !defined(lint) && defined(SCCSIDS) -static char sccsid[] = "@(#)xdr.c 1.35 87/08/12"; -#endif - -/* - * xdr.c, Generic XDR routines implementation. - * - * Copyright (C) 1986, Sun Microsystems, Inc. - * - * These are the "generic" xdr routines used to serialize and de-serialize - * most common data items. See xdr.h for more info on the interface to - * xdr. - */ - -#include -#include -#include -#include - -#include "types.h" -#include "xdr.h" - -#ifdef USE_IN_LIBIO -# include -#endif - -/* - * constants specific to the xdr "protocol" - */ -#define XDR_FALSE ((long) 0) -#define XDR_TRUE ((long) 1) -#define LASTUNSIGNED ((u_int) 0-1) - -/* - * for unit alignment - */ -static const char xdr_zero[BYTES_PER_XDR_UNIT] = {0, 0, 0, 0}; - -/* - * Free a data structure using XDR - * Not a filter, but a convenient utility nonetheless - */ -void -xdr_free (xdrproc_t proc, char *objp) -{ - XDR x; - - x.x_op = XDR_FREE; - (*proc) (&x, objp); -} - -/* - * XDR nothing - */ -bool_t -xdr_void (void) -{ - return TRUE; -} -INTDEF(xdr_void) - -/* - * XDR integers - */ -bool_t -xdr_int (XDR *xdrs, int *ip) -{ - -#if INT_MAX < LONG_MAX - long l; - - switch (xdrs->x_op) - { - case XDR_ENCODE: - l = (long) *ip; - return XDR_PUTLONG (xdrs, &l); - - case XDR_DECODE: - if (!XDR_GETLONG (xdrs, &l)) - { - return FALSE; - } - *ip = (int) l; - case XDR_FREE: - return TRUE; - } - return FALSE; -#elif INT_MAX == LONG_MAX - return INTUSE(xdr_long) (xdrs, (long *) ip); -#elif INT_MAX == SHRT_MAX - return INTUSE(xdr_short) (xdrs, (short *) ip); -#else -#error unexpected integer sizes in_xdr_int() -#endif -} -INTDEF(xdr_int) - -/* - * XDR unsigned integers - */ -bool_t -xdr_u_int (XDR *xdrs, u_int *up) -{ -#if UINT_MAX < ULONG_MAX - long l; - - switch (xdrs->x_op) - { - case XDR_ENCODE: - l = (u_long) * up; - return XDR_PUTLONG (xdrs, &l); - - case XDR_DECODE: - if (!XDR_GETLONG (xdrs, &l)) - { - return FALSE; - } - *up = (u_int) (u_long) l; - case XDR_FREE: - return TRUE; - } - return FALSE; -#elif UINT_MAX == ULONG_MAX - return INTUSE(xdr_u_long) (xdrs, (u_long *) up); -#elif UINT_MAX == USHRT_MAX - return INTUSE(xdr_short) (xdrs, (short *) up); -#else -#error unexpected integer sizes in_xdr_u_int() -#endif -} -INTDEF(xdr_u_int) - -/* - * XDR long integers - * The definition of xdr_long() is kept for backward - * compatibility. Instead xdr_int() should be used. - */ -bool_t -xdr_long (XDR *xdrs, long *lp) -{ - - if (xdrs->x_op == XDR_ENCODE - && (sizeof (int32_t) == sizeof (long) - || (int32_t) *lp == *lp)) - return XDR_PUTLONG (xdrs, lp); - - if (xdrs->x_op == XDR_DECODE) - return XDR_GETLONG (xdrs, lp); - - if (xdrs->x_op == XDR_FREE) - return TRUE; - - return FALSE; -} -INTDEF(xdr_long) - -/* - * XDR unsigned long integers - * The definition of xdr_u_long() is kept for backward - * compatibility. Instead xdr_u_int() should be used. - */ -bool_t -xdr_u_long (XDR *xdrs, u_long *ulp) -{ - switch (xdrs->x_op) - { - case XDR_DECODE: - { - long int tmp; - - if (XDR_GETLONG (xdrs, &tmp) == FALSE) - return FALSE; - - *ulp = (uint32_t) tmp; - return TRUE; - } - - case XDR_ENCODE: - if (sizeof (uint32_t) != sizeof (u_long) - && (uint32_t) *ulp != *ulp) - return FALSE; - - return XDR_PUTLONG (xdrs, (long *) ulp); - - case XDR_FREE: - return TRUE; - } - return FALSE; -} -INTDEF(xdr_u_long) - -/* - * XDR hyper integers - * same as xdr_u_hyper - open coded to save a proc call! - */ -bool_t -xdr_hyper (XDR *xdrs, quad_t *llp) -{ - long int t1, t2; - - if (xdrs->x_op == XDR_ENCODE) - { - t1 = (long) ((*llp) >> 32); - t2 = (long) (*llp); - return (XDR_PUTLONG(xdrs, &t1) && XDR_PUTLONG(xdrs, &t2)); - } - - if (xdrs->x_op == XDR_DECODE) - { - if (!XDR_GETLONG(xdrs, &t1) || !XDR_GETLONG(xdrs, &t2)) - return FALSE; - *llp = ((quad_t) t1) << 32; - *llp |= (uint32_t) t2; - return TRUE; - } - - if (xdrs->x_op == XDR_FREE) - return TRUE; - - return FALSE; -} -INTDEF(xdr_hyper) - - -/* - * XDR hyper integers - * same as xdr_hyper - open coded to save a proc call! - */ -bool_t -xdr_u_hyper (XDR *xdrs, u_quad_t *ullp) -{ - long int t1, t2; - - if (xdrs->x_op == XDR_ENCODE) - { - t1 = (unsigned long) ((*ullp) >> 32); - t2 = (unsigned long) (*ullp); - return (XDR_PUTLONG(xdrs, &t1) && XDR_PUTLONG(xdrs, &t2)); - } - - if (xdrs->x_op == XDR_DECODE) - { - if (!XDR_GETLONG(xdrs, &t1) || !XDR_GETLONG(xdrs, &t2)) - return FALSE; - *ullp = ((u_quad_t) t1) << 32; - *ullp |= (uint32_t) t2; - return TRUE; - } - - if (xdrs->x_op == XDR_FREE) - return TRUE; - - return FALSE; -} -INTDEF(xdr_u_hyper) - -bool_t -xdr_longlong_t (XDR *xdrs, quad_t *llp) -{ - return INTUSE(xdr_hyper) (xdrs, llp); -} - -bool_t -xdr_u_longlong_t (XDR *xdrs, u_quad_t *ullp) -{ - return INTUSE(xdr_u_hyper) (xdrs, ullp); -} - -/* - * XDR short integers - */ -bool_t -xdr_short (XDR *xdrs, short *sp) -{ - long l; - - switch (xdrs->x_op) - { - case XDR_ENCODE: - l = (long) *sp; - return XDR_PUTLONG (xdrs, &l); - - case XDR_DECODE: - if (!XDR_GETLONG (xdrs, &l)) - { - return FALSE; - } - *sp = (short) l; - return TRUE; - - case XDR_FREE: - return TRUE; - } - return FALSE; -} -INTDEF(xdr_short) - -/* - * XDR unsigned short integers - */ -bool_t -xdr_u_short (XDR *xdrs, u_short *usp) -{ - long l; - - switch (xdrs->x_op) - { - case XDR_ENCODE: - l = (u_long) * usp; - return XDR_PUTLONG (xdrs, &l); - - case XDR_DECODE: - if (!XDR_GETLONG (xdrs, &l)) - { - return FALSE; - } - *usp = (u_short) (u_long) l; - return TRUE; - - case XDR_FREE: - return TRUE; - } - return FALSE; -} -INTDEF(xdr_u_short) - - -/* - * XDR a char - */ -bool_t -xdr_char (XDR *xdrs, char *cp) -{ - int i; - - i = (*cp); - if (!INTUSE(xdr_int) (xdrs, &i)) - { - return FALSE; - } - *cp = i; - return TRUE; -} - -/* - * XDR an unsigned char - */ -bool_t -xdr_u_char (XDR *xdrs, u_char *cp) -{ - u_int u; - - u = (*cp); - if (!INTUSE(xdr_u_int) (xdrs, &u)) - { - return FALSE; - } - *cp = u; - return TRUE; -} - -/* - * XDR booleans - */ -bool_t -xdr_bool (XDR *xdrs, bool_t *bp) -{ - long lb; - - switch (xdrs->x_op) - { - case XDR_ENCODE: - lb = *bp ? XDR_TRUE : XDR_FALSE; - return XDR_PUTLONG (xdrs, &lb); - - case XDR_DECODE: - if (!XDR_GETLONG (xdrs, &lb)) - { - return FALSE; - } - *bp = (lb == XDR_FALSE) ? FALSE : TRUE; - return TRUE; - - case XDR_FREE: - return TRUE; - } - return FALSE; -} -INTDEF(xdr_bool) - -/* - * XDR enumerations - */ -bool_t -xdr_enum (XDR *xdrs, enum_t *ep) -{ - enum sizecheck - { - SIZEVAL - }; /* used to find the size of an enum */ - - /* - * enums are treated as ints - */ - if (sizeof (enum sizecheck) == 4) - { -#if INT_MAX < LONG_MAX - long l; - - switch (xdrs->x_op) - { - case XDR_ENCODE: - l = *ep; - return XDR_PUTLONG (xdrs, &l); - - case XDR_DECODE: - if (!XDR_GETLONG (xdrs, &l)) - { - return FALSE; - } - *ep = l; - case XDR_FREE: - return TRUE; - - } - return FALSE; -#else - return INTUSE(xdr_long) (xdrs, (long *) ep); -#endif - } - else if (sizeof (enum sizecheck) == sizeof (short)) - { - return INTUSE(xdr_short) (xdrs, (short *) ep); - } - else - { - return FALSE; - } -} -INTDEF(xdr_enum) - -/* - * XDR opaque data - * Allows the specification of a fixed size sequence of opaque bytes. - * cp points to the opaque object and cnt gives the byte length. - */ -bool_t -xdr_opaque (XDR *xdrs, caddr_t cp, u_int cnt) -{ - u_int rndup; - static char crud[BYTES_PER_XDR_UNIT]; - - /* - * if no data we are done - */ - if (cnt == 0) - return TRUE; - - /* - * round byte count to full xdr units - */ - rndup = cnt % BYTES_PER_XDR_UNIT; - if (rndup > 0) - rndup = BYTES_PER_XDR_UNIT - rndup; - - switch (xdrs->x_op) - { - case XDR_DECODE: - if (!XDR_GETBYTES (xdrs, cp, cnt)) - { - return FALSE; - } - if (rndup == 0) - return TRUE; - return XDR_GETBYTES (xdrs, (caddr_t)crud, rndup); - - case XDR_ENCODE: - if (!XDR_PUTBYTES (xdrs, cp, cnt)) - { - return FALSE; - } - if (rndup == 0) - return TRUE; - return XDR_PUTBYTES (xdrs, xdr_zero, rndup); - - case XDR_FREE: - return TRUE; - } - return FALSE; -} -INTDEF(xdr_opaque) - -/* - * XDR counted bytes - * *cpp is a pointer to the bytes, *sizep is the count. - * If *cpp is NULL maxsize bytes are allocated - */ -bool_t -xdr_bytes (xdrs, cpp, sizep, maxsize) - XDR *xdrs; - char **cpp; - u_int *sizep; - u_int maxsize; -{ - char *sp = *cpp; /* sp is the actual string pointer */ - u_int nodesize; - - /* - * first deal with the length since xdr bytes are counted - */ - if (!INTUSE(xdr_u_int) (xdrs, sizep)) - { - return FALSE; - } - nodesize = *sizep; - if ((nodesize > maxsize) && (xdrs->x_op != XDR_FREE)) - { - return FALSE; - } - - /* - * now deal with the actual bytes - */ - switch (xdrs->x_op) - { - case XDR_DECODE: - if (nodesize == 0) - { - return TRUE; - } - if (sp == NULL) - { - *cpp = sp = (char *) mem_alloc (nodesize); - } - if (sp == NULL) - { - fprintf (NULL, "%s", "xdr_bytes: out of memory\n"); - return FALSE; - } - /* fall into ... */ - - case XDR_ENCODE: - return INTUSE(xdr_opaque) (xdrs, sp, nodesize); - - case XDR_FREE: - if (sp != NULL) - { - mem_free (sp, nodesize); - *cpp = NULL; - } - return TRUE; - } - return FALSE; -} -INTDEF(xdr_bytes) - -/* - * Implemented here due to commonality of the object. - */ -bool_t -xdr_netobj (xdrs, np) - XDR *xdrs; - struct netobj *np; -{ - - return INTUSE(xdr_bytes) (xdrs, &np->n_bytes, &np->n_len, MAX_NETOBJ_SZ); -} -INTDEF(xdr_netobj) - -/* - * XDR a discriminated union - * Support routine for discriminated unions. - * You create an array of xdrdiscrim structures, terminated with - * an entry with a null procedure pointer. The routine gets - * the discriminant value and then searches the array of xdrdiscrims - * looking for that value. It calls the procedure given in the xdrdiscrim - * to handle the discriminant. If there is no specific routine a default - * routine may be called. - * If there is no specific or default routine an error is returned. - */ -bool_t -xdr_union (xdrs, dscmp, unp, choices, dfault) - XDR *xdrs; - enum_t *dscmp; /* enum to decide which arm to work on */ - char *unp; /* the union itself */ - const struct xdr_discrim *choices; /* [value, xdr proc] for each arm */ - xdrproc_t dfault; /* default xdr routine */ -{ - enum_t dscm; - - /* - * we deal with the discriminator; it's an enum - */ - if (!INTUSE(xdr_enum) (xdrs, dscmp)) - { - return FALSE; - } - dscm = *dscmp; - - /* - * search choices for a value that matches the discriminator. - * if we find one, execute the xdr routine for that value. - */ - for (; choices->proc != NULL_xdrproc_t; choices++) - { - if (choices->value == dscm) - return (*(choices->proc)) (xdrs, unp, LASTUNSIGNED); - } - - /* - * no match - execute the default xdr routine if there is one - */ - return ((dfault == NULL_xdrproc_t) ? FALSE : - (*dfault) (xdrs, unp, LASTUNSIGNED)); -} -INTDEF(xdr_union) - - -/* - * Non-portable xdr primitives. - * Care should be taken when moving these routines to new architectures. - */ - - -/* - * XDR null terminated ASCII strings - * xdr_string deals with "C strings" - arrays of bytes that are - * terminated by a NULL character. The parameter cpp references a - * pointer to storage; If the pointer is null, then the necessary - * storage is allocated. The last parameter is the max allowed length - * of the string as specified by a protocol. - */ -bool_t -xdr_string (xdrs, cpp, maxsize) - XDR *xdrs; - char **cpp; - u_int maxsize; -{ - char *sp = *cpp; /* sp is the actual string pointer */ - u_int size; - u_int nodesize; - - /* - * first deal with the length since xdr strings are counted-strings - */ - switch (xdrs->x_op) - { - case XDR_FREE: - if (sp == NULL) - { - return TRUE; /* already free */ - } - /* fall through... */ - case XDR_ENCODE: - if (sp == NULL) - return FALSE; - size = strlen (sp); - break; - case XDR_DECODE: - break; - } - if (!INTUSE(xdr_u_int) (xdrs, &size)) - { - return FALSE; - } - if (size > maxsize) - { - return FALSE; - } - nodesize = size + 1; - if (nodesize == 0) - { - /* This means an overflow. It a bug in the caller which - provided a too large maxsize but nevertheless catch it - here. */ - return FALSE; - } - - /* - * now deal with the actual bytes - */ - switch (xdrs->x_op) - { - case XDR_DECODE: - if (sp == NULL) - *cpp = sp = (char *) mem_alloc (nodesize); - if (sp == NULL) - { - fprintf (NULL, "%s", "xdr_string: out of memory\n"); - return FALSE; - } - sp[size] = 0; - /* fall into ... */ - - case XDR_ENCODE: - return INTUSE(xdr_opaque) (xdrs, sp, size); - - case XDR_FREE: - mem_free (sp, nodesize); - *cpp = NULL; - return TRUE; - } - return FALSE; -} -INTDEF(xdr_string) - -/* - * Wrapper for xdr_string that can be called directly from - * routines like clnt_call - */ -bool_t -xdr_wrapstring (xdrs, cpp) - XDR *xdrs; - char **cpp; -{ - if (INTUSE(xdr_string) (xdrs, cpp, LASTUNSIGNED)) - { - return TRUE; - } - return FALSE; -} diff --git a/source/xdrfpdb/src/xdrf/xdr.h b/source/xdrfpdb/src/xdrf/xdr.h deleted file mode 100644 index 2602ad9..0000000 --- a/source/xdrfpdb/src/xdrf/xdr.h +++ /dev/null @@ -1,379 +0,0 @@ -/* - * Sun RPC is a product of Sun Microsystems, Inc. and is provided for - * unrestricted use provided that this legend is included on all tape - * media and as a part of the software program in whole or part. Users - * may copy or modify Sun RPC without charge, but are not authorized - * to license or distribute it to anyone else except as part of a product or - * program developed by the user. - * - * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE - * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR - * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. - * - * Sun RPC is provided with no support and without any obligation on the - * part of Sun Microsystems, Inc. to assist in its use, correction, - * modification or enhancement. - * - * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE - * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC - * OR ANY PART THEREOF. - * - * In no event will Sun Microsystems, Inc. be liable for any lost revenue - * or profits or other special, indirect and consequential damages, even if - * Sun has been advised of the possibility of such damages. - * - * Sun Microsystems, Inc. - * 2550 Garcia Avenue - * Mountain View, California 94043 - */ - -/* - * xdr.h, External Data Representation Serialization Routines. - * - * Copyright (C) 1984, Sun Microsystems, Inc. - */ - -#ifndef _RPC_XDR_H -#define _RPC_XDR_H 1 - -#include -#include -#include "types.h" - -/* We need FILE. */ -#include - -__BEGIN_DECLS - -/* - * XDR provides a conventional way for converting between C data - * types and an external bit-string representation. Library supplied - * routines provide for the conversion on built-in C data types. These - * routines and utility routines defined here are used to help implement - * a type encode/decode routine for each user-defined type. - * - * Each data type provides a single procedure which takes two arguments: - * - * bool_t - * xdrproc(xdrs, argresp) - * XDR *xdrs; - * *argresp; - * - * xdrs is an instance of a XDR handle, to which or from which the data - * type is to be converted. argresp is a pointer to the structure to be - * converted. The XDR handle contains an operation field which indicates - * which of the operations (ENCODE, DECODE * or FREE) is to be performed. - * - * XDR_DECODE may allocate space if the pointer argresp is null. This - * data can be freed with the XDR_FREE operation. - * - * We write only one procedure per data type to make it easy - * to keep the encode and decode procedures for a data type consistent. - * In many cases the same code performs all operations on a user defined type, - * because all the hard work is done in the component type routines. - * decode as a series of calls on the nested data types. - */ - -/* - * Xdr operations. XDR_ENCODE causes the type to be encoded into the - * stream. XDR_DECODE causes the type to be extracted from the stream. - * XDR_FREE can be used to release the space allocated by an XDR_DECODE - * request. - */ -enum xdr_op { - XDR_ENCODE = 0, - XDR_DECODE = 1, - XDR_FREE = 2 -}; - -/* - * This is the number of bytes per unit of external data. - */ -#define BYTES_PER_XDR_UNIT (4) -/* - * This only works if the above is a power of 2. But it's defined to be - * 4 by the appropriate RFCs. So it will work. And it's normally quicker - * than the old routine. - */ -#if 1 -#define RNDUP(x) (((x) + BYTES_PER_XDR_UNIT - 1) & ~(BYTES_PER_XDR_UNIT - 1)) -#else /* this is the old routine */ -#define RNDUP(x) ((((x) + BYTES_PER_XDR_UNIT - 1) / BYTES_PER_XDR_UNIT) \ - * BYTES_PER_XDR_UNIT) -#endif - -/* - * The XDR handle. - * Contains operation which is being applied to the stream, - * an operations vector for the particular implementation (e.g. see xdr_mem.c), - * and two private fields for the use of the particular implementation. - */ -typedef struct XDR XDR; -struct XDR - { - enum xdr_op x_op; /* operation; fast additional param */ - struct xdr_ops - { - bool_t (*x_getlong) (XDR *__xdrs, long *__lp); - /* get a long from underlying stream */ - bool_t (*x_putlong) (XDR *__xdrs, __const long *__lp); - /* put a long to " */ - bool_t (*x_getbytes) (XDR *__xdrs, caddr_t __addr, u_int __len); - /* get some bytes from " */ - bool_t (*x_putbytes) (XDR *__xdrs, __const char *__addr, u_int __len); - /* put some bytes to " */ - u_int (*x_getpostn) (__const XDR *__xdrs); - /* returns bytes off from beginning */ - bool_t (*x_setpostn) (XDR *__xdrs, u_int __pos); - /* lets you reposition the stream */ - int32_t *(*x_inline) (XDR *__xdrs, u_int __len); - /* buf quick ptr to buffered data */ - void (*x_destroy) (XDR *__xdrs); - /* free privates of this xdr_stream */ - bool_t (*x_getint32) (XDR *__xdrs, int32_t *__ip); - /* get a int from underlying stream */ - bool_t (*x_putint32) (XDR *__xdrs, __const int32_t *__ip); - /* put a int to " */ - } - *x_ops; - caddr_t x_public; /* users' data */ - caddr_t x_private; /* pointer to private data */ - caddr_t x_base; /* private used for position info */ - u_int x_handy; /* extra private word */ - }; - -/* - * A xdrproc_t exists for each data type which is to be encoded or decoded. - * - * The second argument to the xdrproc_t is a pointer to an opaque pointer. - * The opaque pointer generally points to a structure of the data type - * to be decoded. If this pointer is 0, then the type routines should - * allocate dynamic storage of the appropriate size and return it. - * bool_t (*xdrproc_t)(XDR *, caddr_t *); - */ -typedef bool_t (*xdrproc_t) (XDR *, void *,...); - - -/* - * Operations defined on a XDR handle - * - * XDR *xdrs; - * int32_t *int32p; - * long *longp; - * caddr_t addr; - * u_int len; - * u_int pos; - */ -#define XDR_GETINT32(xdrs, int32p) \ - (*(xdrs)->x_ops->x_getint32)(xdrs, int32p) -#define xdr_getint32(xdrs, int32p) \ - (*(xdrs)->x_ops->x_getint32)(xdrs, int32p) - -#define XDR_PUTINT32(xdrs, int32p) \ - (*(xdrs)->x_ops->x_putint32)(xdrs, int32p) -#define xdr_putint32(xdrs, int32p) \ - (*(xdrs)->x_ops->x_putint32)(xdrs, int32p) - -#define XDR_GETLONG(xdrs, longp) \ - (*(xdrs)->x_ops->x_getlong)(xdrs, longp) -#define xdr_getlong(xdrs, longp) \ - (*(xdrs)->x_ops->x_getlong)(xdrs, longp) - -#define XDR_PUTLONG(xdrs, longp) \ - (*(xdrs)->x_ops->x_putlong)(xdrs, longp) -#define xdr_putlong(xdrs, longp) \ - (*(xdrs)->x_ops->x_putlong)(xdrs, longp) - -#define XDR_GETBYTES(xdrs, addr, len) \ - (*(xdrs)->x_ops->x_getbytes)(xdrs, addr, len) -#define xdr_getbytes(xdrs, addr, len) \ - (*(xdrs)->x_ops->x_getbytes)(xdrs, addr, len) - -#define XDR_PUTBYTES(xdrs, addr, len) \ - (*(xdrs)->x_ops->x_putbytes)(xdrs, addr, len) -#define xdr_putbytes(xdrs, addr, len) \ - (*(xdrs)->x_ops->x_putbytes)(xdrs, addr, len) - -#define XDR_GETPOS(xdrs) \ - (*(xdrs)->x_ops->x_getpostn)(xdrs) -#define xdr_getpos(xdrs) \ - (*(xdrs)->x_ops->x_getpostn)(xdrs) - -#define XDR_SETPOS(xdrs, pos) \ - (*(xdrs)->x_ops->x_setpostn)(xdrs, pos) -#define xdr_setpos(xdrs, pos) \ - (*(xdrs)->x_ops->x_setpostn)(xdrs, pos) - -#define XDR_INLINE(xdrs, len) \ - (*(xdrs)->x_ops->x_inline)(xdrs, len) -#define xdr_inline(xdrs, len) \ - (*(xdrs)->x_ops->x_inline)(xdrs, len) - -#define XDR_DESTROY(xdrs) \ - do { \ - if ((xdrs)->x_ops->x_destroy) \ - (*(xdrs)->x_ops->x_destroy)(xdrs); \ - } while (0) -#define xdr_destroy(xdrs) \ - do { \ - if ((xdrs)->x_ops->x_destroy) \ - (*(xdrs)->x_ops->x_destroy)(xdrs); \ - } while (0) - -/* - * Support struct for discriminated unions. - * You create an array of xdrdiscrim structures, terminated with - * a entry with a null procedure pointer. The xdr_union routine gets - * the discriminant value and then searches the array of structures - * for a matching value. If a match is found the associated xdr routine - * is called to handle that part of the union. If there is - * no match, then a default routine may be called. - * If there is no match and no default routine it is an error. - */ -#define NULL_xdrproc_t ((xdrproc_t)0) -struct xdr_discrim -{ - int value; - xdrproc_t proc; -}; - -/* - * Inline routines for fast encode/decode of primitive data types. - * Caveat emptor: these use single memory cycles to get the - * data from the underlying buffer, and will fail to operate - * properly if the data is not aligned. The standard way to use these - * is to say: - * if ((buf = XDR_INLINE(xdrs, count)) == NULL) - * return (FALSE); - * <<< macro calls >>> - * where ``count'' is the number of bytes of data occupied - * by the primitive data types. - * - * N.B. and frozen for all time: each data type here uses 4 bytes - * of external representation. - */ - -#define IXDR_GET_INT32(buf) ((int32_t)ntohl((uint32_t)*(buf)++)) -#define IXDR_PUT_INT32(buf, v) (*(buf)++ = (int32_t)htonl((uint32_t)(v))) -#define IXDR_GET_U_INT32(buf) ((uint32_t)IXDR_GET_INT32(buf)) -#define IXDR_PUT_U_INT32(buf, v) IXDR_PUT_INT32(buf, (int32_t)(v)) - -/* WARNING: The IXDR_*_LONG defines are removed by Sun for new platforms - * and shouldn't be used any longer. Code which use this defines or longs - * in the RPC code will not work on 64bit Solaris platforms ! - */ -#define IXDR_GET_LONG(buf) ((long)IXDR_GET_U_INT32(buf)) -#define IXDR_PUT_LONG(buf, v) ((long)IXDR_PUT_INT32(buf, (long)(v))) -#define IXDR_GET_U_LONG(buf) ((u_long)IXDR_GET_LONG(buf)) -#define IXDR_PUT_U_LONG(buf, v) IXDR_PUT_LONG(buf, (long)(v)) - - -#define IXDR_GET_BOOL(buf) ((bool_t)IXDR_GET_LONG(buf)) -#define IXDR_GET_ENUM(buf, t) ((t)IXDR_GET_LONG(buf)) -#define IXDR_GET_SHORT(buf) ((short)IXDR_GET_LONG(buf)) -#define IXDR_GET_U_SHORT(buf) ((u_short)IXDR_GET_LONG(buf)) - -#define IXDR_PUT_BOOL(buf, v) IXDR_PUT_LONG(buf, (long)(v)) -#define IXDR_PUT_ENUM(buf, v) IXDR_PUT_LONG(buf, (long)(v)) -#define IXDR_PUT_SHORT(buf, v) IXDR_PUT_LONG(buf, (long)(v)) -#define IXDR_PUT_U_SHORT(buf, v) IXDR_PUT_LONG(buf, (long)(v)) - -/* - * These are the "generic" xdr routines. - * None of these can have const applied because it's not possible to - * know whether the call is a read or a write to the passed parameter - * also, the XDR structure is always updated by some of these calls. - */ -extern bool_t xdr_void (void) __THROW; -extern bool_t xdr_short (XDR *__xdrs, short *__sp) __THROW; -extern bool_t xdr_u_short (XDR *__xdrs, u_short *__usp) __THROW; -extern bool_t xdr_int (XDR *__xdrs, int *__ip) __THROW; -extern bool_t xdr_u_int (XDR *__xdrs, u_int *__up) __THROW; -extern bool_t xdr_long (XDR *__xdrs, long *__lp) __THROW; -extern bool_t xdr_u_long (XDR *__xdrs, u_long *__ulp) __THROW; -extern bool_t xdr_hyper (XDR *__xdrs, quad_t *__llp) __THROW; -extern bool_t xdr_u_hyper (XDR *__xdrs, u_quad_t *__ullp) __THROW; -extern bool_t xdr_longlong_t (XDR *__xdrs, quad_t *__llp) __THROW; -extern bool_t xdr_u_longlong_t (XDR *__xdrs, u_quad_t *__ullp) __THROW; -extern bool_t xdr_int8_t (XDR *__xdrs, int8_t *__ip) __THROW; -extern bool_t xdr_uint8_t (XDR *__xdrs, uint8_t *__up) __THROW; -extern bool_t xdr_int16_t (XDR *__xdrs, int16_t *__ip) __THROW; -extern bool_t xdr_uint16_t (XDR *__xdrs, uint16_t *__up) __THROW; -extern bool_t xdr_int32_t (XDR *__xdrs, int32_t *__ip) __THROW; -extern bool_t xdr_uint32_t (XDR *__xdrs, uint32_t *__up) __THROW; -extern bool_t xdr_int64_t (XDR *__xdrs, int64_t *__ip) __THROW; -extern bool_t xdr_uint64_t (XDR *__xdrs, uint64_t *__up) __THROW; -extern bool_t xdr_quad_t (XDR *__xdrs, quad_t *__ip) __THROW; -extern bool_t xdr_u_quad_t (XDR *__xdrs, u_quad_t *__up) __THROW; -extern bool_t xdr_bool (XDR *__xdrs, bool_t *__bp) __THROW; -extern bool_t xdr_enum (XDR *__xdrs, enum_t *__ep) __THROW; -extern bool_t xdr_array (XDR * _xdrs, caddr_t *__addrp, u_int *__sizep, - u_int __maxsize, u_int __elsize, xdrproc_t __elproc) - __THROW; -extern bool_t xdr_bytes (XDR *__xdrs, char **__cpp, u_int *__sizep, - u_int __maxsize) __THROW; -extern bool_t xdr_opaque (XDR *__xdrs, caddr_t __cp, u_int __cnt) __THROW; -extern bool_t xdr_string (XDR *__xdrs, char **__cpp, u_int __maxsize) __THROW; -extern bool_t xdr_union (XDR *__xdrs, enum_t *__dscmp, char *__unp, - __const struct xdr_discrim *__choices, - xdrproc_t dfault) __THROW; -extern bool_t xdr_char (XDR *__xdrs, char *__cp) __THROW; -extern bool_t xdr_u_char (XDR *__xdrs, u_char *__cp) __THROW; -extern bool_t xdr_vector (XDR *__xdrs, char *__basep, u_int __nelem, - u_int __elemsize, xdrproc_t __xdr_elem) __THROW; -extern bool_t xdr_float (XDR *__xdrs, float *__fp) __THROW; -extern bool_t xdr_double (XDR *__xdrs, double *__dp) __THROW; -extern bool_t xdr_reference (XDR *__xdrs, caddr_t *__xpp, u_int __size, - xdrproc_t __proc) __THROW; -extern bool_t xdr_pointer (XDR *__xdrs, char **__objpp, - u_int __obj_size, xdrproc_t __xdr_obj) __THROW; -extern bool_t xdr_wrapstring (XDR *__xdrs, char **__cpp) __THROW; -extern u_long xdr_sizeof (xdrproc_t, void *) __THROW; - -/* - * Common opaque bytes objects used by many rpc protocols; - * declared here due to commonality. - */ -#define MAX_NETOBJ_SZ 1024 -struct netobj -{ - u_int n_len; - char *n_bytes; -}; -typedef struct netobj netobj; -extern bool_t xdr_netobj (XDR *__xdrs, struct netobj *__np) __THROW; - -/* - * These are the public routines for the various implementations of - * xdr streams. - */ - -/* XDR using memory buffers */ -extern void xdrmem_create (XDR *__xdrs, __const caddr_t __addr, - u_int __size, enum xdr_op __xop) __THROW; - -/* XDR using stdio library */ -extern void xdrstdio_create (XDR *__xdrs, FILE *__file, enum xdr_op __xop) - __THROW; - -/* XDR pseudo records for tcp */ -extern void xdrrec_create (XDR *__xdrs, u_int __sendsize, - u_int __recvsize, caddr_t __tcp_handle, - int (*__readit) (char *, char *, int), - int (*__writeit) (char *, char *, int)) __THROW; - -/* make end of xdr record */ -extern bool_t xdrrec_endofrecord (XDR *__xdrs, bool_t __sendnow) __THROW; - -/* move to beginning of next record */ -extern bool_t xdrrec_skiprecord (XDR *__xdrs) __THROW; - -/* true if no more input */ -extern bool_t xdrrec_eof (XDR *__xdrs) __THROW; - -/* free memory buffers for xdr */ -extern void xdr_free (xdrproc_t __proc, char *__objp) __THROW; - -__END_DECLS - -#endif /* rpc/xdr.h */ diff --git a/source/xdrfpdb/src/xdrf/xdr_array.c b/source/xdrfpdb/src/xdrf/xdr_array.c deleted file mode 100644 index 836405c..0000000 --- a/source/xdrfpdb/src/xdrf/xdr_array.c +++ /dev/null @@ -1,174 +0,0 @@ -# define INTUSE(name) name -# define INTDEF(name) -/* @(#)xdr_array.c 2.1 88/07/29 4.0 RPCSRC */ -/* - * Sun RPC is a product of Sun Microsystems, Inc. and is provided for - * unrestricted use provided that this legend is included on all tape - * media and as a part of the software program in whole or part. Users - * may copy or modify Sun RPC without charge, but are not authorized - * to license or distribute it to anyone else except as part of a product or - * program developed by the user. - * - * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE - * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR - * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. - * - * Sun RPC is provided with no support and without any obligation on the - * part of Sun Microsystems, Inc. to assist in its use, correction, - * modification or enhancement. - * - * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE - * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC - * OR ANY PART THEREOF. - * - * In no event will Sun Microsystems, Inc. be liable for any lost revenue - * or profits or other special, indirect and consequential damages, even if - * Sun has been advised of the possibility of such damages. - * - * Sun Microsystems, Inc. - * 2550 Garcia Avenue - * Mountain View, California 94043 - */ -#if !defined(lint) && defined(SCCSIDS) -static char sccsid[] = "@(#)xdr_array.c 1.10 87/08/11 Copyr 1984 Sun Micro"; -#endif - -/* - * xdr_array.c, Generic XDR routines implementation. - * - * Copyright (C) 1984, Sun Microsystems, Inc. - * - * These are the "non-trivial" xdr primitives used to serialize and de-serialize - * arrays. See xdr.h for more info on the interface to xdr. - */ - -#include -#include -#include "types.h" -#include "xdr.h" -#include -#include - -#ifdef USE_IN_LIBIO -# include -#endif - -#define LASTUNSIGNED ((u_int)0-1) - - -/* - * XDR an array of arbitrary elements - * *addrp is a pointer to the array, *sizep is the number of elements. - * If addrp is NULL (*sizep * elsize) bytes are allocated. - * elsize is the size (in bytes) of each element, and elproc is the - * xdr procedure to call to handle each element of the array. - */ -bool_t -xdr_array (xdrs, addrp, sizep, maxsize, elsize, elproc) - XDR *xdrs; - caddr_t *addrp; /* array pointer */ - u_int *sizep; /* number of elements */ - u_int maxsize; /* max numberof elements */ - u_int elsize; /* size in bytes of each element */ - xdrproc_t elproc; /* xdr routine to handle each element */ -{ - u_int i; - caddr_t target = *addrp; - u_int c; /* the actual element count */ - bool_t stat = TRUE; - u_int nodesize; - - /* like strings, arrays are really counted arrays */ - if (!INTUSE(xdr_u_int) (xdrs, sizep)) - { - return FALSE; - } - c = *sizep; - /* - * XXX: Let the overflow possibly happen with XDR_FREE because mem_free() - * doesn't actually use its second argument anyway. - */ - if ((c > maxsize || c > UINT_MAX / elsize) && (xdrs->x_op != XDR_FREE)) - { - return FALSE; - } - nodesize = c * elsize; - - /* - * if we are deserializing, we may need to allocate an array. - * We also save time by checking for a null array if we are freeing. - */ - if (target == NULL) - switch (xdrs->x_op) - { - case XDR_DECODE: - if (c == 0) - return TRUE; - *addrp = target = mem_alloc (nodesize); - if (target == NULL) - { - fprintf (stderr, "%s", "xdr_array: out of memory\n"); - return FALSE; - } - __bzero (target, nodesize); - break; - - case XDR_FREE: - return TRUE; - default: - break; - } - - /* - * now we xdr each element of array - */ - for (i = 0; (i < c) && stat; i++) - { - stat = (*elproc) (xdrs, target, LASTUNSIGNED); - target += elsize; - } - - /* - * the array may need freeing - */ - if (xdrs->x_op == XDR_FREE) - { - mem_free (*addrp, nodesize); - *addrp = NULL; - } - return stat; -} -INTDEF(xdr_array) - -/* - * xdr_vector(): - * - * XDR a fixed length array. Unlike variable-length arrays, - * the storage of fixed length arrays is static and unfreeable. - * > basep: base of the array - * > size: size of the array - * > elemsize: size of each element - * > xdr_elem: routine to XDR each element - */ -bool_t -xdr_vector (xdrs, basep, nelem, elemsize, xdr_elem) - XDR *xdrs; - char *basep; - u_int nelem; - u_int elemsize; - xdrproc_t xdr_elem; -{ - u_int i; - char *elptr; - - elptr = basep; - for (i = 0; i < nelem; i++) - { - if (!(*xdr_elem) (xdrs, elptr, LASTUNSIGNED)) - { - return FALSE; - } - elptr += elemsize; - } - return TRUE; -} diff --git a/source/xdrfpdb/src/xdrf/xdr_float.c b/source/xdrfpdb/src/xdrf/xdr_float.c deleted file mode 100644 index 15d3c88..0000000 --- a/source/xdrfpdb/src/xdrf/xdr_float.c +++ /dev/null @@ -1,307 +0,0 @@ -/* @(#)xdr_float.c 2.1 88/07/29 4.0 RPCSRC */ -/* - * Sun RPC is a product of Sun Microsystems, Inc. and is provided for - * unrestricted use provided that this legend is included on all tape - * media and as a part of the software program in whole or part. Users - * may copy or modify Sun RPC without charge, but are not authorized - * to license or distribute it to anyone else except as part of a product or - * program developed by the user. - * - * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE - * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR - * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. - * - * Sun RPC is provided with no support and without any obligation on the - * part of Sun Microsystems, Inc. to assist in its use, correction, - * modification or enhancement. - * - * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE - * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC - * OR ANY PART THEREOF. - * - * In no event will Sun Microsystems, Inc. be liable for any lost revenue - * or profits or other special, indirect and consequential damages, even if - * Sun has been advised of the possibility of such damages. - * - * Sun Microsystems, Inc. - * 2550 Garcia Avenue - * Mountain View, California 94043 - */ -#if !defined(lint) && defined(SCCSIDS) -static char sccsid[] = "@(#)xdr_float.c 1.12 87/08/11 Copyr 1984 Sun Micro"; -#endif - -/* - * xdr_float.c, Generic XDR routines implementation. - * - * Copyright (C) 1984, Sun Microsystems, Inc. - * - * These are the "floating point" xdr routines used to (de)serialize - * most common data items. See xdr.h for more info on the interface to - * xdr. - */ - -#include -#include - -#include "types.h" -#include "xdr.h" - -/* - * NB: Not portable. - * This routine works on Suns (Sky / 68000's) and Vaxen. - */ - -#define LSW (__FLOAT_WORD_ORDER == __BIG_ENDIAN) - -#ifdef vax - -/* What IEEE single precision floating point looks like on a Vax */ -struct ieee_single { - unsigned int mantissa: 23; - unsigned int exp : 8; - unsigned int sign : 1; -}; - -/* Vax single precision floating point */ -struct vax_single { - unsigned int mantissa1 : 7; - unsigned int exp : 8; - unsigned int sign : 1; - unsigned int mantissa2 : 16; -}; - -#define VAX_SNG_BIAS 0x81 -#define IEEE_SNG_BIAS 0x7f - -static struct sgl_limits { - struct vax_single s; - struct ieee_single ieee; -} sgl_limits[2] = { - {{ 0x7f, 0xff, 0x0, 0xffff }, /* Max Vax */ - { 0x0, 0xff, 0x0 }}, /* Max IEEE */ - {{ 0x0, 0x0, 0x0, 0x0 }, /* Min Vax */ - { 0x0, 0x0, 0x0 }} /* Min IEEE */ -}; -#endif /* vax */ - -bool_t -xdr_float(xdrs, fp) - XDR *xdrs; - float *fp; -{ -#ifdef vax - struct ieee_single is; - struct vax_single vs, *vsp; - struct sgl_limits *lim; - int i; -#endif - switch (xdrs->x_op) { - - case XDR_ENCODE: -#ifdef vax - vs = *((struct vax_single *)fp); - for (i = 0, lim = sgl_limits; - i < sizeof(sgl_limits)/sizeof(struct sgl_limits); - i++, lim++) { - if ((vs.mantissa2 == lim->s.mantissa2) && - (vs.exp == lim->s.exp) && - (vs.mantissa1 == lim->s.mantissa1)) { - is = lim->ieee; - goto shipit; - } - } - is.exp = vs.exp - VAX_SNG_BIAS + IEEE_SNG_BIAS; - is.mantissa = (vs.mantissa1 << 16) | vs.mantissa2; - shipit: - is.sign = vs.sign; - return (XDR_PUTLONG(xdrs, (long *)&is)); -#else - if (sizeof(float) == sizeof(long)) - return (XDR_PUTLONG(xdrs, (long *)fp)); - else if (sizeof(float) == sizeof(int)) { - long tmp = *(int *)fp; - return (XDR_PUTLONG(xdrs, &tmp)); - } - break; -#endif - - case XDR_DECODE: -#ifdef vax - vsp = (struct vax_single *)fp; - if (!XDR_GETLONG(xdrs, (long *)&is)) - return (FALSE); - for (i = 0, lim = sgl_limits; - i < sizeof(sgl_limits)/sizeof(struct sgl_limits); - i++, lim++) { - if ((is.exp == lim->ieee.exp) && - (is.mantissa == lim->ieee.mantissa)) { - *vsp = lim->s; - goto doneit; - } - } - vsp->exp = is.exp - IEEE_SNG_BIAS + VAX_SNG_BIAS; - vsp->mantissa2 = is.mantissa; - vsp->mantissa1 = (is.mantissa >> 16); - doneit: - vsp->sign = is.sign; - return (TRUE); -#else - if (sizeof(float) == sizeof(long)) - return (XDR_GETLONG(xdrs, (long *)fp)); - else if (sizeof(float) == sizeof(int)) { - long tmp; - if (XDR_GETLONG(xdrs, &tmp)) { - *(int *)fp = tmp; - return (TRUE); - } - } - break; -#endif - - case XDR_FREE: - return (TRUE); - } - return (FALSE); -} - -/* - * This routine works on Suns (Sky / 68000's) and Vaxen. - */ - -#ifdef vax -/* What IEEE double precision floating point looks like on a Vax */ -struct ieee_double { - unsigned int mantissa1 : 20; - unsigned int exp : 11; - unsigned int sign : 1; - unsigned int mantissa2 : 32; -}; - -/* Vax double precision floating point */ -struct vax_double { - unsigned int mantissa1 : 7; - unsigned int exp : 8; - unsigned int sign : 1; - unsigned int mantissa2 : 16; - unsigned int mantissa3 : 16; - unsigned int mantissa4 : 16; -}; - -#define VAX_DBL_BIAS 0x81 -#define IEEE_DBL_BIAS 0x3ff -#define MASK(nbits) ((1 << nbits) - 1) - -static struct dbl_limits { - struct vax_double d; - struct ieee_double ieee; -} dbl_limits[2] = { - {{ 0x7f, 0xff, 0x0, 0xffff, 0xffff, 0xffff }, /* Max Vax */ - { 0x0, 0x7ff, 0x0, 0x0 }}, /* Max IEEE */ - {{ 0x0, 0x0, 0x0, 0x0, 0x0, 0x0}, /* Min Vax */ - { 0x0, 0x0, 0x0, 0x0 }} /* Min IEEE */ -}; - -#endif /* vax */ - - -bool_t -xdr_double(xdrs, dp) - XDR *xdrs; - double *dp; -{ -#ifdef vax - struct ieee_double id; - struct vax_double vd; - register struct dbl_limits *lim; - int i; -#endif - - switch (xdrs->x_op) { - - case XDR_ENCODE: -#ifdef vax - vd = *((struct vax_double *)dp); - for (i = 0, lim = dbl_limits; - i < sizeof(dbl_limits)/sizeof(struct dbl_limits); - i++, lim++) { - if ((vd.mantissa4 == lim->d.mantissa4) && - (vd.mantissa3 == lim->d.mantissa3) && - (vd.mantissa2 == lim->d.mantissa2) && - (vd.mantissa1 == lim->d.mantissa1) && - (vd.exp == lim->d.exp)) { - id = lim->ieee; - goto shipit; - } - } - id.exp = vd.exp - VAX_DBL_BIAS + IEEE_DBL_BIAS; - id.mantissa1 = (vd.mantissa1 << 13) | (vd.mantissa2 >> 3); - id.mantissa2 = ((vd.mantissa2 & MASK(3)) << 29) | - (vd.mantissa3 << 13) | - ((vd.mantissa4 >> 3) & MASK(13)); - shipit: - id.sign = vd.sign; - dp = (double *)&id; -#endif - if (2*sizeof(long) == sizeof(double)) { - long *lp = (long *)dp; - return (XDR_PUTLONG(xdrs, lp+!LSW) && - XDR_PUTLONG(xdrs, lp+LSW)); - } else if (2*sizeof(int) == sizeof(double)) { - int *ip = (int *)dp; - long tmp[2]; - tmp[0] = ip[!LSW]; - tmp[1] = ip[LSW]; - return (XDR_PUTLONG(xdrs, tmp) && - XDR_PUTLONG(xdrs, tmp+1)); - } - break; - - case XDR_DECODE: -#ifdef vax - lp = (long *)&id; - if (!XDR_GETLONG(xdrs, lp++) || !XDR_GETLONG(xdrs, lp)) - return (FALSE); - for (i = 0, lim = dbl_limits; - i < sizeof(dbl_limits)/sizeof(struct dbl_limits); - i++, lim++) { - if ((id.mantissa2 == lim->ieee.mantissa2) && - (id.mantissa1 == lim->ieee.mantissa1) && - (id.exp == lim->ieee.exp)) { - vd = lim->d; - goto doneit; - } - } - vd.exp = id.exp - IEEE_DBL_BIAS + VAX_DBL_BIAS; - vd.mantissa1 = (id.mantissa1 >> 13); - vd.mantissa2 = ((id.mantissa1 & MASK(13)) << 3) | - (id.mantissa2 >> 29); - vd.mantissa3 = (id.mantissa2 >> 13); - vd.mantissa4 = (id.mantissa2 << 3); - doneit: - vd.sign = id.sign; - *dp = *((double *)&vd); - return (TRUE); -#else - if (2*sizeof(long) == sizeof(double)) { - long *lp = (long *)dp; - return (XDR_GETLONG(xdrs, lp+!LSW) && - XDR_GETLONG(xdrs, lp+LSW)); - } else if (2*sizeof(int) == sizeof(double)) { - int *ip = (int *)dp; - long tmp[2]; - if (XDR_GETLONG(xdrs, tmp+!LSW) && - XDR_GETLONG(xdrs, tmp+LSW)) { - ip[0] = tmp[0]; - ip[1] = tmp[1]; - return (TRUE); - } - } - break; -#endif - - case XDR_FREE: - return (TRUE); - } - return (FALSE); -} diff --git a/source/xdrfpdb/src/xdrf/xdr_stdio.c b/source/xdrfpdb/src/xdrf/xdr_stdio.c deleted file mode 100644 index 12b1709..0000000 --- a/source/xdrfpdb/src/xdrf/xdr_stdio.c +++ /dev/null @@ -1,196 +0,0 @@ -/* - * Sun RPC is a product of Sun Microsystems, Inc. and is provided for - * unrestricted use provided that this legend is included on all tape - * media and as a part of the software program in whole or part. Users - * may copy or modify Sun RPC without charge, but are not authorized - * to license or distribute it to anyone else except as part of a product or - * program developed by the user. - * - * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE - * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR - * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. - * - * Sun RPC is provided with no support and without any obligation on the - * part of Sun Microsystems, Inc. to assist in its use, correction, - * modification or enhancement. - * - * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE - * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC - * OR ANY PART THEREOF. - * - * In no event will Sun Microsystems, Inc. be liable for any lost revenue - * or profits or other special, indirect and consequential damages, even if - * Sun has been advised of the possibility of such damages. - * - * Sun Microsystems, Inc. - * 2550 Garcia Avenue - * Mountain View, California 94043 - */ - -/* - * xdr_stdio.c, XDR implementation on standard i/o file. - * - * Copyright (C) 1984, Sun Microsystems, Inc. - * - * This set of routines implements a XDR on a stdio stream. - * XDR_ENCODE serializes onto the stream, XDR_DECODE de-serializes - * from the stream. - */ - -#include "types.h" -#include -#include "xdr.h" - -#ifdef USE_IN_LIBIO -# include -# define fflush(s) INTUSE(_IO_fflush) (s) -# define fread(p, m, n, s) INTUSE(_IO_fread) (p, m, n, s) -# define ftell(s) INTUSE(_IO_ftell) (s) -# define fwrite(p, m, n, s) INTUSE(_IO_fwrite) (p, m, n, s) -#endif - -static bool_t xdrstdio_getlong (XDR *, long *); -static bool_t xdrstdio_putlong (XDR *, const long *); -static bool_t xdrstdio_getbytes (XDR *, caddr_t, u_int); -static bool_t xdrstdio_putbytes (XDR *, const char *, u_int); -static u_int xdrstdio_getpos (const XDR *); -static bool_t xdrstdio_setpos (XDR *, u_int); -static int32_t *xdrstdio_inline (XDR *, u_int); -static void xdrstdio_destroy (XDR *); -static bool_t xdrstdio_getint32 (XDR *, int32_t *); -static bool_t xdrstdio_putint32 (XDR *, const int32_t *); - -/* - * Ops vector for stdio type XDR - */ -static const struct xdr_ops xdrstdio_ops = -{ - xdrstdio_getlong, /* deserialize a long int */ - xdrstdio_putlong, /* serialize a long int */ - xdrstdio_getbytes, /* deserialize counted bytes */ - xdrstdio_putbytes, /* serialize counted bytes */ - xdrstdio_getpos, /* get offset in the stream */ - xdrstdio_setpos, /* set offset in the stream */ - xdrstdio_inline, /* prime stream for inline macros */ - xdrstdio_destroy, /* destroy stream */ - xdrstdio_getint32, /* deserialize a int */ - xdrstdio_putint32 /* serialize a int */ -}; - -/* - * Initialize a stdio xdr stream. - * Sets the xdr stream handle xdrs for use on the stream file. - * Operation flag is set to op. - */ -void -xdrstdio_create (XDR *xdrs, FILE *file, enum xdr_op op) -{ - xdrs->x_op = op; - /* We have to add the const since the `struct xdr_ops' in `struct XDR' - is not `const'. */ - xdrs->x_ops = (struct xdr_ops *) &xdrstdio_ops; - xdrs->x_private = (caddr_t) file; - xdrs->x_handy = 0; - xdrs->x_base = 0; -} - -/* - * Destroy a stdio xdr stream. - * Cleans up the xdr stream handle xdrs previously set up by xdrstdio_create. - */ -static void -xdrstdio_destroy (XDR *xdrs) -{ - (void) fflush ((FILE *) xdrs->x_private); - /* xx should we close the file ?? */ -}; - -static bool_t -xdrstdio_getlong (XDR *xdrs, long *lp) -{ - u_int32_t mycopy; - - if (fread ((caddr_t) &mycopy, 4, 1, (FILE *) xdrs->x_private) != 1) - return FALSE; - *lp = (long) ntohl (mycopy); - return TRUE; -} - -static bool_t -xdrstdio_putlong (XDR *xdrs, const long *lp) -{ - int32_t mycopy = htonl ((u_int32_t) *lp); - - if (fwrite ((caddr_t) &mycopy, 4, 1, (FILE *) xdrs->x_private) != 1) - return FALSE; - return TRUE; -} - -static bool_t -xdrstdio_getbytes (XDR *xdrs, const caddr_t addr, u_int len) -{ - if ((len != 0) && (fread (addr, (int) len, 1, - (FILE *) xdrs->x_private) != 1)) - return FALSE; - return TRUE; -} - -static bool_t -xdrstdio_putbytes (XDR *xdrs, const char *addr, u_int len) -{ - if ((len != 0) && (fwrite (addr, (int) len, 1, - (FILE *) xdrs->x_private) != 1)) - return FALSE; - return TRUE; -} - -static u_int -xdrstdio_getpos (const XDR *xdrs) -{ - return (u_int) ftell ((FILE *) xdrs->x_private); -} - -static bool_t -xdrstdio_setpos (XDR *xdrs, u_int pos) -{ - return fseek ((FILE *) xdrs->x_private, (long) pos, 0) < 0 ? FALSE : TRUE; -} - -static int32_t * -xdrstdio_inline (XDR *xdrs, u_int len) -{ - /* - * Must do some work to implement this: must insure - * enough data in the underlying stdio buffer, - * that the buffer is aligned so that we can indirect through a - * long *, and stuff this pointer in xdrs->x_buf. Doing - * a fread or fwrite to a scratch buffer would defeat - * most of the gains to be had here and require storage - * management on this buffer, so we don't do this. - */ - return NULL; -} - -static bool_t -xdrstdio_getint32 (XDR *xdrs, int32_t *ip) -{ - int32_t mycopy; - - if (fread ((caddr_t) &mycopy, 4, 1, (FILE *) xdrs->x_private) != 1) - return FALSE; - *ip = ntohl (mycopy); - return TRUE; -} - -static bool_t -xdrstdio_putint32 (XDR *xdrs, const int32_t *ip) -{ - int32_t mycopy = htonl (*ip); - - ip = &mycopy; - if (fwrite ((caddr_t) ip, 4, 1, (FILE *) xdrs->x_private) != 1) - return FALSE; - return TRUE; -} - -/* libc_hidden_def (xdrstdio_create) */ diff --git a/source/xdrfpdb/src/xdrf/xdrf.h b/source/xdrfpdb/src/xdrf/xdrf.h deleted file mode 100644 index dedf5a2..0000000 --- a/source/xdrfpdb/src/xdrf/xdrf.h +++ /dev/null @@ -1,10 +0,0 @@ -/*_________________________________________________________________ - | - | xdrf.h - include file for C routines that want to use the - | functions below. -*/ - -int xdropen(XDR *xdrs, const char *filename, const char *type); -int xdrclose(XDR *xdrs) ; -int xdr3dfcoord(XDR *xdrs, float *fp, int *size, float *precision) ; -