X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2FMakefile_MPICH_ifort-okeanos;h=a7ea506356f004011e1be1ec126aad35b81ca111;hb=a30bd29e64da2aa47b84963fdd0bf4192ead2738;hp=4b519334fb5d9f8f23ef7bf7b31654fe47511687;hpb=020e579626d686ec20ecd9f0cc4c8313f474e152;p=unres.git

diff --git a/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos b/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos
index 4b51933..a7ea506 100644
--- a/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos
+++ b/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos
@@ -4,11 +4,11 @@
 
 FC = ftn
 
-OPT =  -O3 -ip -mcmodel=medium -shared-intel -dynamic
-#OPT =  -g -CA -CB -mcmodel=medium -shared-intel -dynamic
+#OPT =  -O3 -ip -mcmodel=medium -shared-intel -dynamic
+OPT =  -g -CA -CB -mcmodel=medium -shared-intel -dynamic
 OPT2 = -g -O0 -mcmodel=medium -shared-intel -dynamic
-OPTE = -c  -O3 -ipo  -mcmodel=medium -shared-intel -dynamic
-#OPTE = ${OPT} -c
+#OPTE = -c  -O3 -ipo  -mcmodel=medium -shared-intel -dynamic
+OPTE = ${OPT} -c
 
 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include 
 #FFLAGS1 = -c  -g -CA -CB -I$(INSTALL_DIR)/include 
@@ -36,15 +36,16 @@ all: no_option
 
 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 \
 	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 \
         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\
@@ -52,11 +53,13 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.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 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-mult-symetr_KCC_ifort_MPICH-okeanos_GAB-SAXS-homology.exe
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
+GAB: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_GAB-HCD.exe
 GAB: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -64,8 +67,8 @@ GAB: ${object} xdrf/libxdrf.a
 	${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-mult-symetr_KCC_ifort_MPICH-okeanos_4P-SAXS-homology.exe
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
+4P: BIN = ~/bin/unres-ms_KCC_ifort_MPICH-okeanos_4P-HCD.exe
 4P: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -73,8 +76,8 @@ GAB: ${object} xdrf/libxdrf.a
 	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-	-DSPLITELE -DLANG0
-E0LL2Y: BIN = ~/bin/unres-mult-symetr_KCC_ifort_MPICH-okeanos_E0LL2Y-SAXS-homology.exe
+	-DSPLITELE -DLANG0 -DFOURBODY
+E0LL2Y: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -82,22 +85,40 @@ E0LL2Y: ${object} xdrf/libxdrf.a
 	${FC} ${OPT} ${object} 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-mult-symetr_KCC_ifort_MPICH-okeanos_NEWCORR-SAXS-homology.exe
+	-DSPLITELE -DLANG0 -DNEWCORR -DCORRCD #-DFOURBODY #-DMYGAUSS #-DTIMING
+NEWCORR: BIN = ~/bin/unres-ms_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 -DFIVEDIAG -DLBFGS #-DMYGAUSS #-DTIMING
+NEWCORR5D: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_SC-HCD5-40.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 = ~/bin/unres-mult-symetr_KCC_ifort_MPICH-okeanos_NEWCORR-SAXS-homology-DFA-D.exe
+NEWCORR_DFA: BIN = ~/bin/unres-ms_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: ${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