setenv PREFIX R0001_csa
setenv OUT1FILE NO
#-----------------------------------------------------------------------------
-setenv UNRES_BIN /net/czarek/UNRES/bin/unres_Tc_procor_050711_dfa_csa_4P_800.exe
+setenv UNRES_BIN unres_ifort_csa_mpich-1.2.7p1.exe
#-----------------------------------------------------------------------------
setenv DD /net/czarek/UNRES/PARAM
setenv BONDPAR $DD/bond.parm
-Makefile_single_gfortran-oldparm
\ No newline at end of file
+Makefile_MPICH_ifort
\ No newline at end of file
+++ /dev/null
-CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DMP -DMPI -DPGI -DISNAN \
- -DSPLITELE -DAMD64 -DLANG0
-# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-#-DCRYST_TOR
-# -DPROCOR
-# -DTSCSC
-#-DTIMING \
-# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-# -DMOMENT
-#-DPARVEC
-#-DPARINT -DPARINTDER
-
-INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/
-#INSTALL_DIR = /users/local/mpich2-1.3.1/
-#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-#INSTALL_DIR = /users/software/mpich2.x86_64/
-
-
-FC= ifort
-
-OPT = -O3 -ip -w
-
-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$(INSTALL_DIR)/include
-
-
-BIN = ../../../bin/unres/MD/unres_ifort_mpich-1.2.7p1.exe
-#LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/libxdrf.a -lmpl
-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_32.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
-
-unres: ${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 *.o *.il
-
-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
+++ /dev/null
-FC= f77
-OPT = -O6
-
-OPT1 = -fbounds-check -g -O
-
-# -Mvect <---slows down
-# -Minline=name:matmat2 <---false convergence
-
-FFLAGS = -c ${OPT} -I.
-FFLAGS1 = -c ${OPT1} -I.
-
-BIN = ../bin/unres_Tc_procor_new_g77_nh_hremd_single_92110.exe
-LIBS = -L../xdrf -lxdrf
-CPPFLAGS = -DLINUX -DUNRES -DG77 -DSPLITELE -DPROCOR
-#-DMOMENT
-#-DCO_BIAS
-#-DCRYST_TOR
-#-DDEBUG
-
-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 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}
- cc -o compinfo compinfo.c
- ./compinfo
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${objectCSA} 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} ${FFLAGS1} ${CPPFLAGS} csa.f
-
-shift.o: shift.F
- ${FC} ${FFLAGS1} ${CPPFLAGS} shift.F
-
-ran.o: ran.f
- ${FC} ${FFLAGS1} ${CPPFLAGS} ran.f
-
-together.o: together.F
- ${FC} ${FFLAGS} ${CPPFLAGS} together.F
-
-fitsq.o: fitsq.f
- ${FC} ${FFLAGS1} ${CPPFLAGS} fitsq.f
-
-rmsd.o: rmsd.F
- ${FC} ${FFLAGS1} ${CPPFLAGS} rmsd.F
-
-contact.o: contact.f
- ${FC} ${FFLAGS1} ${CPPFLAGS} contact.f
-
-minim_jlee.o: minim_jlee.F
- ${FC} ${FFLAGS1} ${CPPFLAGS} minim_jlee.F
-
-minimize_p.o: minimize_p.F
- ${FC} ${FFLAGS1} ${CPPFLAGS} minimize_p.F
-
-gen_rand_conf.o: gen_rand_conf.F
- ${FC} ${FFLAGS} ${CPPFLAGS} gen_rand_conf.F
-
-
-test.o: test.F
- ${FC} ${FFLAGS1} ${CPPFLAGS} test.F
-
-elecont.o: elecont.f
- ${FC} ${FFLAGS} ${CPPFLAGS} elecont.f
-
FC= gfortran
+FFLAGS = -c ${OPT} -I.
+FFLAGS1 = -c ${OPT1} -I.
CC = cc
CFLAGS = -DLINUX -DPGI -c
-#OPT = -O6
+OPT = -O
#OPT1 = -fbounds-check -g -O
-OPT = -fbounds-check -g
+#OPT = -fbounds-check -g
OPT1 = -g
# -Mvect <---slows down
# -Minline=name:matmat2 <---false convergence
-FFLAGS = -c ${OPT} -I.
-FFLAGS1 = -c ${OPT1} -I.
-
-BIN = ../bin/unres_gfortran_single.exe
-LIBS = -L../xdrf -lxdrf
-CPPFLAGS = -DLINUX -DUNRES -DG77 -DSPLITELE -DPROCOR
+LIBS = -Lxdrf -lxdrf
#-DMOMENT
#-DCO_BIAS
#-DCRYST_TOR
ARCH = LINUX
PP = /lib/cpp -P
-all: unres
+all:
+ @echo "Specify force field: GAB or E0LL2Y"
.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 \
+ 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 \
- 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 \
+ MP.o compare_s1.o prng_32.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 proc_proc.o
+ q_measure.o gnmr1.o test.o
-unres: ${object}
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ../../../bin/unres/MD/unres_gfortran_single_GAB.exe
+GAB: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
- ./compinfo
+ ./compinfo | true
${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \
+ -DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_gfortran_single_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 *.o
+ /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
newconf.o: newconf.F
${FC} ${FFLAGS} ${CPPFLAGS} newconf.F
+++ /dev/null
-FC= gfortran
-FFLAGS = -c ${OPT} -I.
-FFLAGS1 = -c ${OPT1} -I.
-CPPFLAGS = -DPROCOR -DLINUX -DG77 -DUNRES -DISNAN \
- -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-
-CC = cc
-
-CFLAGS = -DLINUX -DPGI -c
-
-OPT = -O
-#OPT1 = -fbounds-check -g -O
-
-#OPT = -fbounds-check -g
-OPT1 = -g
-
-# -Mvect <---slows down
-# -Minline=name:matmat2 <---false convergence
-
-BIN = ../../../bin/unres/MD/unres_gfortran_single.exe
-LIBS = -Lxdrf -lxdrf
-#-DMOMENT
-#-DCO_BIAS
-#-DCRYST_TOR
-#-DDEBUG
-
-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_32.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
-
-unres: ${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
-
-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} ${FFLAGS1} ${CPPFLAGS} csa.f
-
-shift.o: shift.F
- ${FC} ${FFLAGS1} ${CPPFLAGS} shift.F
-
-ran.o: ran.f
- ${FC} ${FFLAGS1} ${CPPFLAGS} ran.f
-
-together.o: together.F
- ${FC} ${FFLAGS} ${CPPFLAGS} together.F
-
-fitsq.o: fitsq.f
- ${FC} ${FFLAGS1} ${CPPFLAGS} fitsq.f
-
-rmsd.o: rmsd.F
- ${FC} ${FFLAGS1} ${CPPFLAGS} rmsd.F
-
-contact.o: contact.f
- ${FC} ${FFLAGS1} ${CPPFLAGS} contact.f
-
-minim_jlee.o: minim_jlee.F
- ${FC} ${FFLAGS1} ${CPPFLAGS} minim_jlee.F
-
-minimize_p.o: minimize_p.F
- ${FC} ${FFLAGS1} ${CPPFLAGS} minimize_p.F
-
-gen_rand_conf.o: gen_rand_conf.F
- ${FC} ${FFLAGS} ${CPPFLAGS} gen_rand_conf.F
-
-
-test.o: test.F
- ${FC} ${FFLAGS1} ${CPPFLAGS} test.F
-
-elecont.o: elecont.f
- ${FC} ${FFLAGS} ${CPPFLAGS} elecont.f
-
-eigen.o: eigen.f
- ${FC} ${FFLAGS1} eigen.f
-
-blas.o: blas.f
- ${FC} ${FFLAGS1} blas.f
-
-add.o: add.f
- ${FC} ${FFLAGS1} add.f
-
-proc_proc.o: proc_proc.c
- ${CC} ${CFLAGS} proc_proc.c
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 5 29
+C 2 5 38
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 2.5 build 29'
- write(iout,*)'compiled Thu Mar 29 08:43:59 2012'
+ write(iout,*)'Version 2.5 build 38'
+ write(iout,*)'compiled Mon Apr 2 08:28:34 2012'
write(iout,*)'compiled by adam@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,*)'FC= gfortran'
- write(iout,*)'FFLAGS = -c ${OPT} -I.'
- write(iout,*)'FFLAGS1 = -c ${OPT1} -I.'
- write(iout,*)'CPPFLAGS = -DPROCOR -DLINUX -DG77 -DUNRES -DISN...'
- write(iout,*)'CC = cc'
- write(iout,*)'CFLAGS = -DLINUX -DPGI -c'
- write(iout,*)'OPT = -O'
- write(iout,*)'OPT1 = -g'
- write(iout,*)'BIN = ../../../bin/unres/MD/unres_gfortran_sing...'
- write(iout,*)'LIBS = -Lxdrf -lxdrf'
+ write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
+ write(iout,*)'FC= ifort'
+ write(iout,*)'OPT = -O3 -ip -w '
+ 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
projects / unres.git / commitdiff