FC = mpif90 -fc=ifort
-OPT = -O3 -ip -mcmodel=medium -shared-intel
-#OPT = -O3
-#OPT = -g -CA -CB -mcmodel=medium -shared-intel
-
-FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
-FFLAGS1 = -c -g -CA -CB -mcmodel=medium -shared-intel
-#FFLAGS = ${FFLAGS1}
-FFLAGS2 = -c -g -O0 -mcmodel=medium -shared-intel
-FFLAGSE = -c -O3 -ipo -mcmodel=medium -shared-intel
-#FFLAGSE = ${FFLAGS}
-
-
-#LIBS = -L$(INSTALL_DIR)/lib -lmpi xdrf/libxdrf.a
-LIBS = -lmpi xdrf/libxdrf.a
+OPT = -O3 -ip -mcmodel=medium -shared-intel
+OPTE = -O3 -ipo -mcmodel=medium -shared-intel
+OPT2 = -O2 -ip -mcmodel=medium -shared-intel
+OPT0 = -g -O0 -mcmodel=medium -shared-intel
+OPT1 = -g -CA -CB -mcmodel=medium -shared-intel
+
+FFLAGS = -c ${OPT}
+FFLAGSE = -c ${OPTE}
+FFLAGS2 = -c ${OPT2}
+FFLAGS1 = -c ${OPT1}
+FFLAGS0 = -c ${OPT0}
+
+LIBS = -L$(INSTALL_DIR)/lib -lmpi xdrf/libxdrf.a
#/opt/cray/mpt/7.3.2/gni/mpich-intel/15.0/lib/libmpich.a
ARCH = LINUX
all: no_option
- @echo "Specify force field: GAB, 4P or E0LL2Y"
+ @echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
.SUFFIXES: .F
.F.o:
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 econstr_qlike.o econstrq-PMF.o PMFprocess.o energy_p_new_barrier.o \
+ pinorm.o randgens.o rescode.o intcor.o timing.o misc.o \
+ cart2intgrad.o checkder_p.o contact_cp econstr_local.o econstr_qlike.o \
+ econstrq-PMF.o PMFprocess.o energy_p_new_barrier.o make_xx_list.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 \
+ cored.o rmdd.o geomout.o readpdb-mult.o int_from_cart.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 \
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 \
+ banach.o distfit.o rmsd.o rmscalc.o elecont.o dihed_cons.o \
+ sc_move.o local_move.o djacob.o \
intcartderiv.o lagrangian_lesyng.o\
+ chain_symmetry.o permut.o seq2chains.o iperm.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 ssMD.o
+ q_measure.o gnmr1.o mygauss.o ssMD.o
+
+object_lbfgs = inform.o iounit.o keys.o linmin.o math.o minima.o scales.o output.o lbfgs.o search.o optsave_dum.o
no_option:
GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../bin/unres/MD/unres-mult-symetr_KCC_ifort_MPICH-prometheus_GAB.exe
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
+GAB: BIN = ~/unres/bin/unres_ifort_MPICH-prometheus_GAB-HCD.exe
GAB: ${object} xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo | true
${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../bin/unres/MD/unres-mult-symetr_KCC_ifort_MPICH-prometheus_4P.exe
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
+4P: BIN = ~/unres/bin/unres_ifort_MPICH-prometheus_4P-HCD.exe
4P: ${object} xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo | true
${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult-symetr_KCC_ifort_MPICH-prometheus_E0LL2Y.exe
+ -DSPLITELE -DLANG0 -DFOURBODY
+E0LL2Y: BIN = ~/unres/bin/unres_ifort_MPICH-prometheus_E0LL2Y-HCD.exe
E0LL2Y: ${object} xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo | true
${FC} ${FFLAGS} cinfo.f
${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+E0LL2Y_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+ -DSPLITELE -DLANG0 -DFOURBODY -DDFA
+E0LL2Y_DFA: BIN = ~/bin/bin/unres_ifort_MPICH-prometheus_E0LL2Y-HCD-DFA.exe
+E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
+
NEWCORR: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD
-NEWCORR: BIN = ~/unres/bin/unres-mult-symetr_KCC_ifort_MPICH-prometheus_NEWCORR-SAXS-NMRAMB.exe
+ -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD #-DFOURBODY #-DMYGAUSS #-DTIMING
+NEWCORR: BIN = ~/unres/bin/unres_ifort_MPICH-prometheus_SC-HCD.exe
NEWCORR: ${object} xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo | true
${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+NEWCORR5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+ -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS #-DMYGAUSS #-DTIMING
+NEWCORR5D: BIN = ~/unres/bin/unres_ifort_MPICH-prometheus_SC-HCD5.exe
+NEWCORR5D: ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} ${object_lbfgs} fdisy.o fdiag.o machpd.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN}
+
+NEWCORR_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+ -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DDFA #-DMYGAUSS #-DTIMING
+NEWCORR_DFA: BIN = ~/unres/bin/unres_ifort_MPICH-prometheus_SC-HCD-DFA.exe
+NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
+
+NEWCORR5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+ -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS -DDFA #-DMYGAUSS #-DTIMING
+NEWCORR5D_DFA: BIN = ~/unres/bin/unres_ifort_MPICH-prometheus_SC-HCD5-DFA.exe
+NEWCORR5D_DFA: ${object_lbfgs} ${object} dfa.o fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o dfa.o kinetic_CASC.o cinfo.o ${LIBS} -o ${BIN}
xdrf/libxdrf.a:
cd xdrf && make
chainbuild.o: chainbuild.F
${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+djacob.o: djacob.f
+ ${FC} ${FFLAGS0} djacob.f
+
matmult.o: matmult.f
${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
readpdb.o : readpdb.F
- ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+ ${FC} ${FFLAGS0} ${CPPFLAGS} readpdb.F
+
+readpdb-mult.o : readpdb-mult.F
+ ${FC} ${FFLAGS0} ${CPPFLAGS} readpdb-mult.F
sumsld.o : sumsld.f
${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
${FC} ${FFLAGS1} add.f
eigen.o : eigen.f
- ${FC} ${FFLAGS2} eigen.f
+ ${FC} ${FFLAGS0} eigen.f
+
+dfa.o: dfa.F
+ ${FC} ${CPPFLAGS} ${FFLAGS} dfa.F
+
+rmscalc.o: rmscalc.F
+ ${FC} ${FFLAGS2} ${CPPFLAGS} rmscalc.F
proc_proc.o: proc_proc.c
${CC} ${CFLAGS} proc_proc.c
projects / unres.git / blobdiff