From: Adam Liwo Date: Thu, 5 Jul 2012 10:02:39 +0000 (-0400) Subject: Merge branch 'adam' into devel X-Git-Tag: v.3.2~61^2~5 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=8889f8be9b85751ccce8d13da6dae495175f2885 Merge branch 'adam' into devel Minor fixed in cxread diagnostics in wham Conflicts: source/unres/src_MD/Makefile source/unres/src_MD/cinfo.f source/wham/src/Makefile source/wham/src/cinfo.f --- 8889f8be9b85751ccce8d13da6dae495175f2885 diff --cc source/unres/src_MD/Makefile index ec1bcf3,8453cdd..0000000 deleted file mode 100644,120000 --- a/source/unres/src_MD/Makefile +++ /dev/null @@@ -1,123 -1,1 +1,0 @@@ - INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh - - - FC= ifort - - OPT = -g -ip -w -CB - - 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 -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include - - - LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a - - 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.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 \ - MP.o compare_s1.o prng.o \ - banach.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 test.o - - GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -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 - 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 -DMP -DMPI \ - -DSPLITELE -DLANG0 - E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe - E0LL2Y: ${object} xdrf/libxdrf.a - cc -o compinfo compinfo.c - ./compinfo | true - ${FC} ${FFLAGS} cinfo.f - ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} - - xdrf/libxdrf.a: - cd xdrf && make - - - clean: - /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean - - 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 -Makefile_MPICH_ifort diff --cc source/unres/src_MD/cinfo.f index 3cc28df,08263ac..0000000 deleted file mode 100644,100644 --- a/source/unres/src_MD/cinfo.f +++ /dev/null @@@ -1,31 -1,31 +1,0 @@@ --C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C - C 2 5 300 - subroutine cinfo - include 'COMMON.IOUNITS' - write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 2.5 build 300' - write(iout,*)'compiled Thu Jul 5 03:59:46 2012' - write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' - write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' - write(iout,*)'OS version:', - & ' #1 SMP Tue May 3 09:23:03 UTC 2011 ' - write(iout,*)'flags:' - write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' - write(iout,*)'FC= ifort' - write(iout,*)'OPT = -g -ip -w -CB ' - write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include ' - write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...' - write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include ' - write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...' - 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,*)'++++ End of compile info ++++' - return - end -C 2 5 298 - subroutine cinfo - include 'COMMON.IOUNITS' - write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 2.5 build 298' - write(iout,*)'compiled Thu Jul 5 05:49:13 2012' - write(iout,*)'compiled by jal47@matrix.chem.cornell.edu' - write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' - write(iout,*)'OS version:', - & ' #1 SMP Tue May 3 09:23:03 UTC 2011 ' - write(iout,*)'flags:' - write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' - write(iout,*)'FC= ifort' - write(iout,*)'OPT = -g -ip -w -CB ' - write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include ' - write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...' - write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include ' - write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...' - 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,*)'++++ End of compile info ++++' - return - end diff --cc source/wham/src/Makefile index bba78b4,8453cdd..0000000 deleted file mode 100644,120000 --- a/source/wham/src/Makefile +++ /dev/null @@@ -1,69 -1,1 +1,0 @@@ - INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh - BIN = ../../../bin/wham/ - 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 \ - gnmr1.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 -Makefile_MPICH_ifort diff --cc source/wham/src/cinfo.f index 5642820,ae30211..0000000 deleted file mode 100644,100644 --- a/source/wham/src/cinfo.f +++ /dev/null @@@ -1,61 -1,62 +1,0 @@@ --C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C - C 0 0 567 - subroutine cinfo - include 'COMMON.IOUNITS' - write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.0 build 567' - write(iout,*)'compiled Thu Jul 5 04:03:19 2012' - write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' - write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' - write(iout,*)'OS version:', - & ' #1 SMP Tue May 3 09:23:03 UTC 2011 ' - write(iout,*)'flags:' - write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' - write(iout,*)'BIN = ../../../bin/wham/' - write(iout,*)'FC= ifort' - write(iout,*)'OPT = -mcmodel=medium -g -CB' - write(iout,*)'FFLAGS = ${OPT} -c -I. -I./include_unres -I$(IN...' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xd...' - write(iout,*)'CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DP...' - write(iout,*)'objects = \\' - write(iout,*)' wham_multparm.o \\' - write(iout,*)' bxread.o \\' - write(iout,*)' xread.o \\' - write(iout,*)' cxread.o \\' - write(iout,*)' enecalc1.o \\' - write(iout,*)' energy_p_new.o \\' - write(iout,*)' initialize_p.o \\' - write(iout,*)' molread_zs.o \\' - write(iout,*)' openunits.o \\' - write(iout,*)' readrtns.o \\' - write(iout,*)' gnmr1.o\\' - write(iout,*)' arcos.o \\' - write(iout,*)' cartder.o \\' - write(iout,*)' cartprint.o \\' - write(iout,*)' chainbuild.o \\' - write(iout,*)' geomout.o \\' - write(iout,*)' icant.o \\' - write(iout,*)' intcor.o \\' - write(iout,*)' int_from_cart.o \\' - write(iout,*)' make_ensemble1.o \\' - write(iout,*)' matmult.o \\' - write(iout,*)' misc.o \\' - write(iout,*)' mygetenv.o \\' - write(iout,*)' parmread.o \\' - write(iout,*)' pinorm.o \\' - write(iout,*)' printmat.o \\' - write(iout,*)' proc_proc.o \\' - write(iout,*)' rescode.o \\' - write(iout,*)' setup_var.o \\' - write(iout,*)' slices.o \\' - write(iout,*)' store_parm.o \\' - write(iout,*)' timing.o \\' - write(iout,*)' wham_calc1.o' - write(iout,*)'objects_compar = \\' - write(iout,*)' readrtns_compar.o \\' - write(iout,*)' readpdb.o fitsq.o contact.o \\' - write(iout,*)' elecont.o contfunc.o cont_frag.o conf_c...' - write(iout,*)'++++ End of compile info ++++' - return - end -C 0 0 570 - subroutine cinfo - include 'COMMON.IOUNITS' - write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.0 build 570' - write(iout,*)'compiled Thu Jul 5 03:32:30 2012' - write(iout,*)'compiled by jal47@matrix.chem.cornell.edu' - write(iout,*)'OS name: Linux ' - write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' - write(iout,*)'OS version:', - & ' #1 SMP Tue May 3 09:23:03 UTC 2011 ' - write(iout,*)'flags:' - write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' - write(iout,*)'BIN = ../../../bin/wham' - write(iout,*)'FC= ifort' - write(iout,*)'OPT = -mcmodel=medium -O3 -ip -w' - write(iout,*)'FFLAGS = ${OPT} -c -I. -I./include_unres -I$(IN...' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich .....' - write(iout,*)'objects = \\' - write(iout,*)' wham_multparm.o \\' - write(iout,*)' bxread.o \\' - write(iout,*)' xread.o \\' - write(iout,*)' cxread.o \\' - write(iout,*)' enecalc1.o \\' - write(iout,*)' energy_p_new.o \\' - write(iout,*)' gnmr1.o \\' - write(iout,*)' initialize_p.o \\' - write(iout,*)' molread_zs.o \\' - write(iout,*)' openunits.o \\' - write(iout,*)' readrtns.o \\' - write(iout,*)' arcos.o \\' - write(iout,*)' cartder.o \\' - write(iout,*)' cartprint.o \\' - write(iout,*)' chainbuild.o \\' - write(iout,*)' geomout.o \\' - write(iout,*)' icant.o \\' - write(iout,*)' intcor.o \\' - write(iout,*)' int_from_cart.o \\' - write(iout,*)' make_ensemble1.o \\' - write(iout,*)' matmult.o \\' - write(iout,*)' misc.o \\' - write(iout,*)' mygetenv.o \\' - write(iout,*)' parmread.o \\' - write(iout,*)' pinorm.o \\' - write(iout,*)' printmat.o \\' - write(iout,*)' proc_proc.o \\' - write(iout,*)' rescode.o \\' - write(iout,*)' setup_var.o \\' - write(iout,*)' slices.o \\' - write(iout,*)' store_parm.o \\' - write(iout,*)' timing.o \\' - write(iout,*)' wham_calc1.o' - write(iout,*)'objects_compar = \\' - write(iout,*)' readrtns_compar.o \\' - write(iout,*)' readpdb.o fitsq.o contact.o \\' - write(iout,*)' elecont.o contfunc.o cont_frag.o conf_c...' - write(iout,*)'GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITEL...' - write(iout,*)'E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLI...' - write(iout,*)'++++ End of compile info ++++' - return - end