From: Adam Liwo Date: Mon, 11 Jun 2012 11:07:18 +0000 (-0400) Subject: 6/11/2012 Changes of the CSA version X-Git-Tag: v.3.2~80^2~11^2~7 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=bb1f52b9a8418d7c9773696e6eb0d3c6809931b4 6/11/2012 Changes of the CSA version --- diff --git a/.gitignore b/.gitignore index 7d78886..45bb905 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,4 @@ *.[oa] *~ *.swp +*.[eo][0-9][0-9][0-9][0-9]* diff --git a/examples/unres/CSA/CASP3/ENERGY/prota_nmr.pdb.gz b/examples/unres/CSA/CASP3/ENERGY/prota_nmr.pdb.gz deleted file mode 100644 index df45947..0000000 Binary files a/examples/unres/CSA/CASP3/ENERGY/prota_nmr.pdb.gz and /dev/null differ diff --git a/source/cluster/wham/src/COMMON.SBRIDGE b/source/cluster/wham/src/COMMON.SBRIDGE deleted file mode 100644 index 92150c5..0000000 --- a/source/cluster/wham/src/COMMON.SBRIDGE +++ /dev/null @@ -1,7 +0,0 @@ - integer ns,nss,nfree,iss,ihpb,jhpb,nhpb,link_start,link_end - double precision ebr,dbr,fbr,dhpb,forcon,weidis - common /sbridge/ ebr,dbr,fbr,ns,nss,nfree,iss(maxss) - common /links/ dhpb(maxss),forcon(maxss),ihpb(maxss), - & jhpb(maxss),nhpb - common /restraints/ weidis - common /links_split/ link_start,link_end diff --git a/source/cluster/wham/src/Makefile-MPI-INTEL b/source/cluster/wham/src/Makefile-MPI-INTEL deleted file mode 100644 index ff2c438..0000000 --- a/source/cluster/wham/src/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/unres/src_MD/MD_A-MTS.o b/source/unres/src_MD/MD_A-MTS.o deleted file mode 100644 index 540b734..0000000 Binary files a/source/unres/src_MD/MD_A-MTS.o and /dev/null differ diff --git a/source/unres/src_MD/MP.o b/source/unres/src_MD/MP.o deleted file mode 100644 index 866b109..0000000 Binary files a/source/unres/src_MD/MP.o and /dev/null differ diff --git a/source/unres/src_MD/MREMD.o b/source/unres/src_MD/MREMD.o deleted file mode 100644 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-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/Makefile_matrix-oldparm b/source/wham/src/Makefile_matrix-oldparm deleted file mode 100644 index 97240fb..0000000 --- a/source/wham/src/Makefile_matrix-oldparm +++ /dev/null @@ -1,68 +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 \ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC - -.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-oldparm - -clean: - /bin/rm *.o diff --git a/source/wham/src/compinfo b/source/wham/src/compinfo deleted file mode 100755 index a9d3c1d..0000000 Binary files a/source/wham/src/compinfo and /dev/null differ diff --git a/source/wham/src/xdrf/ftocstr.o b/source/wham/src/xdrf/ftocstr.o deleted file mode 100644 index c032adf..0000000 Binary files a/source/wham/src/xdrf/ftocstr.o and /dev/null differ diff --git a/source/wham/src/xdrf/libxdrf.a b/source/wham/src/xdrf/libxdrf.a deleted file mode 100644 index 95d935f..0000000 Binary files a/source/wham/src/xdrf/libxdrf.a and /dev/null differ diff --git a/source/wham/src/xdrf/libxdrf.o b/source/wham/src/xdrf/libxdrf.o deleted file mode 100644 index 4d44318..0000000 Binary files a/source/wham/src/xdrf/libxdrf.o and /dev/null differ