From: Adam Liwo Date: Tue, 18 Mar 2014 08:11:03 +0000 (-0400) Subject: By Adam March 18, 2014 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=d0bc9ab44e8f75f5cb92a01cda9daba97791e379 By Adam March 18, 2014 --- diff --git a/bin/unres/MD/unres_mchain-ifort_MPICH_GAB.exe b/bin/unres/MD/unres_mchain-ifort_MPICH_GAB.exe index be4781a..01c32bb 100755 Binary files a/bin/unres/MD/unres_mchain-ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_mchain-ifort_MPICH_GAB.exe differ diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile deleted file mode 100644 index ef18714..0000000 --- a/source/unres/src_MD-M/Makefile +++ /dev/null @@ -1,143 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR -DLANG0 \ - -DSCCORPDB -# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -# -DSCCORPDB -## -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 -OPT = -g -CB -#OPT = -g -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$(INSTALL_DIR)/include - -BIN = ../../../bin/unres/MD-M/unres_Tc_procor_newparm_em64-D-symetr.exe -#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a -#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a -LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/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 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 - -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 b/source/unres/src_MD-M/Makefile new file mode 120000 index 0000000..8453cdd --- /dev/null +++ b/source/unres/src_MD-M/Makefile @@ -0,0 +1 @@ +Makefile_MPICH_ifort \ No newline at end of file diff --git a/source/unres/src_MD-M/Makefile_MPICH_ifort b/source/unres/src_MD-M/Makefile_MPICH_ifort index 5ee0d4f..0111202 100644 --- a/source/unres/src_MD-M/Makefile_MPICH_ifort +++ b/source/unres/src_MD-M/Makefile_MPICH_ifort @@ -34,7 +34,7 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.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 \ + 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\ @@ -51,6 +51,15 @@ GAB: ${object} xdrf/libxdrf.a ${FC} ${FFLAGS} cinfo.f ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} +GABT: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DNEWCORR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC +GABT: BIN = ../../../bin/unres/MD/unres_mchain-ifort_MPICH_GAB-NEWC.exe +GABT: ${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_mchain_ifort_MPICH_E0LL2Y.exe @@ -60,6 +69,15 @@ E0LL2Y: ${object} xdrf/libxdrf.a ${FC} ${FFLAGS} cinfo.f ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} +E0LL2YT: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ + -DSPLITELE -DLANG0 -DNEWCORR +E0LL2YT: BIN = ../../../bin/unres/MD/unres_mchain_ifort_MPICH_E0LL2Y-NEWC.exe +E0LL2YT: ${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 diff --git a/source/unres/src_MD_DFA/Makefile_MPICH_ifort b/source/unres/src_MD_DFA/Makefile_MPICH_ifort index 4505541..481e90d 100644 --- a/source/unres/src_MD_DFA/Makefile_MPICH_ifort +++ b/source/unres/src_MD_DFA/Makefile_MPICH_ifort @@ -39,11 +39,11 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.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 + q_measure.o gnmr1.o test.o dfa.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: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_GAB-DFA.exe GAB: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true @@ -52,7 +52,7 @@ GAB: ${object} xdrf/libxdrf.a E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ -DSPLITELE -DLANG0 -E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe +E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-DFA.exe E0LL2Y: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c ./compinfo | true diff --git a/source/wham/src/Makefile_MPICH_ifort b/source/wham/src/Makefile_MPICH_ifort index 1d4a159..a86aeff 100644 --- a/source/wham/src/Makefile_MPICH_ifort +++ b/source/wham/src/Makefile_MPICH_ifort @@ -1,8 +1,8 @@ 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 +#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