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 \
- cartder.o checkder_p.o econstr_local.o econstr_qlike.o \
- econstrq-PMF.o PMFprocess.o energy_p_new_barrier.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 regularize.o thread.o fitsq.o mcm.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 rmscalc.o elecont.o dihed_cons.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\
surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.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
+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-ms_ifort_MPICH-okeanos_GAB-HCD.exe
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
+GAB: BIN = ~/bin/unres_ifort_MPICH-okeanos_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-ms_KCC_ifort_MPICH-okeanos_4P-HCD.exe
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
+4P: BIN = ~/bin/unres_ifort_MPICH-okeanos_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-ms_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
+ -DSPLITELE -DLANG0 -DFOURBODY
+E0LL2Y: BIN = ~/bin/unres_ifort_MPICH-okeanos_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/unres_ifort_MPICH-okeanos_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 #-DMYGAUSS #-DTIMING
-NEWCORR: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_SC-HCD.exe
+ -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD #-DFOURBODY #-DMYGAUSS #-DTIMING
+NEWCORR: BIN = ~/bin/unres_ifort_MPICH-okeanos_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 -FIVEDIAG -DLBFGS #-DMYGAUSS #-DTIMING
-NEWCORR5D: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_SC-HCD5.exe
-NEWCORR5D: ${object} ${object_lbfgs} fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
+ -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS #-DMYGAUSS #-DTIMING
+NEWCORR5D: BIN = ~/bin/unres_ifort_MPICH-okeanos_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}
+ ${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 = ~/bin/unres-ms_ifort_MPICH-okeanos_SC-HCD-DFA.exe
+NEWCORR_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_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}
+ ${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 = ~/bin/unres-ms_ifort_MPICH-okeanos_SC-HCD5-DFA.exe
+NEWCORR5D_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_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
readpdb.o : readpdb.F
${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+readpdb.o : readpdb.F
+ ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb-mult.F
+
sumsld.o : sumsld.f
${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
projects / unres.git / blobdiff