From 47f24d46791c20c7c8b2afaeb9e8698e2829e113 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 8 Jan 2015 08:49:23 +0100 Subject: [PATCH] Makefiles for mpich2 and some corrections to Makefiles --- source/unres/src_CSA/Makefile_MPICH_ifort | 9 +- source/unres/src_MD-M/Makefile | 132 +--------------------------- source/unres/src_MD-M/Makefile_MPICH_ifort | 8 +- source/unres/src_MD-M/cinfo.f | 65 ++++---------- 4 files changed, 25 insertions(+), 189 deletions(-) mode change 100644 => 120000 source/unres/src_MD-M/Makefile diff --git a/source/unres/src_CSA/Makefile_MPICH_ifort b/source/unres/src_CSA/Makefile_MPICH_ifort index 1720452..8a8aa2b 100644 --- a/source/unres/src_CSA/Makefile_MPICH_ifort +++ b/source/unres/src_CSA/Makefile_MPICH_ifort @@ -1,6 +1,6 @@ ################################################################### -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh - +#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh +INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel FC= ifort @@ -11,8 +11,8 @@ FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/include FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL_DIR)/include - -LIBS = -L$(INSTALL_DIR)/lib -lmpich +# -lmpl only necessary for mpich2-1.4.1p1_intel +LIBS = -L$(INSTALL_DIR)/lib -lmpich -lmpl ARCH = LINUX PP = /lib/cpp -P @@ -45,7 +45,6 @@ no_option: GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC GAB: BIN = ../../../bin/unres/CSA/unres_csa_ifort_MPICH_GAB.exe -LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich GAB: ${object} cc -o compinfo compinfo.c ./compinfo | true diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile deleted file mode 100644 index 4960339..0000000 --- a/source/unres/src_MD-M/Makefile +++ /dev/null @@ -1,131 +0,0 @@ -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \ - -DPGI -DSPLITELE -DISNAN -DAMD64 \ - -DPROCOR -DLANG0 \ - -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$(INSTALL_DIR)/include - -BIN = ../../../bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe -#LIBS = -L$(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} -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} ${CFLAGS} proc_proc.c diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile new file mode 120000 index 0000000..8453cdd --- /dev/null +++ b/source/unres/src_MD-M/Makefile @@ -0,0 +1 @@ +Makefile_MPICH_ifort \ No newline at end of file diff --git a/source/unres/src_MD-M/Makefile_MPICH_ifort b/source/unres/src_MD-M/Makefile_MPICH_ifort index 0d2a6d4..96d91a2 100644 --- a/source/unres/src_MD-M/Makefile_MPICH_ifort +++ b/source/unres/src_MD-M/Makefile_MPICH_ifort @@ -1,6 +1,6 @@ ################################################################### -INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh - +#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh +INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel FC= ifort @@ -11,8 +11,8 @@ FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/include FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL_DIR)/include - -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a +# -lmpl only necessary for mpich2-1.4.1p1_intel +LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl ARCH = LINUX PP = /lib/cpp -P diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f index 708ae58..36b5de7 100644 --- a/source/unres/src_MD-M/cinfo.f +++ b/source/unres/src_MD-M/cinfo.f @@ -1,66 +1,33 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -<<<<<<< HEAD -C 0 40360 35 +C 0 40360 1 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.40360 build 35' - write(iout,*)'compiled Mon Jan 5 06:42:38 2015' - write(iout,*)'compiled by adam@piasek4' + write(iout,*)'Version 0.40360 build 1' + write(iout,*)'compiled Wed Jan 7 10:41:15 2015' + write(iout,*)'compiled by czarek@piasek4' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 3.2.0-70-generic ' write(iout,*)'OS version:', & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 ' write(iout,*)'flags:' - 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,*)'INSTALL_DIR = /users/software/mpich2-1.4.1p1_in...' + 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,*)'ARCH = LINUX' write(iout,*)'PP = /lib/cpp -P' write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...' - write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 ...' - write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres-D-symetr...' - write(iout,*)'4P: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -D...' + write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 ...' + write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres-mult-sym...' + write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...' write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres-mult-syme...' - write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD...' + write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...' write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult-...' -======= -C 2 3 3460 - subroutine cinfo - include 'COMMON.IOUNITS' - write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 2.3 build 3460' - write(iout,*)'compiled Mon Oct 29 07:58:47 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,*)'CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\' - write(iout,*)' -DPGI -DSPLITELE -DISNAN -DAMD64 \\' - write(iout,*)' -DPROCOR -DLANG0 \\' - write(iout,*)' -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORP...' - write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' - write(iout,*)'FC= ifort' - write(iout,*)'OPT = -O3 -ip -w' - write(iout,*)'CFLAGS = -DSGI -c' - write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include' - write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...' - write(iout,*)'FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include' - write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...' - write(iout,*)'BIN = ../../../bin/unres/MD-M/unres_Tc_procor_o...' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...' - write(iout,*)'ARCH = LINUX' - write(iout,*)'PP = /lib/cpp -P' - write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...' ->>>>>>> 641d04ddae7b3a57c3c949f3f980374896c94b58 write(iout,*)'++++ End of compile info ++++' return end -- 1.7.9.5