+++ /dev/null
- 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
+++ /dev/null
--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
+++ /dev/null
--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
projects / unres.git / commitdiff