X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2FMakefile_MPICH_ifort-okeanos;h=853e31970bad53a9ff7d94e8aecab960d80124c9;hb=2024cd10ca56fee15e50604a99999cb48d6ce3eb;hp=a7ea506356f004011e1be1ec126aad35b81ca111;hpb=a30bd29e64da2aa47b84963fdd0bf4192ead2738;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 a7ea506..853e319 100644
--- a/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos
+++ b/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos
@@ -4,20 +4,17 @@
 
 FC = ftn
 
-#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
-
-FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include 
-#FFLAGS1 = -c  -g -CA -CB -I$(INSTALL_DIR)/include 
-#FFLAGS = ${FFLAGS1}
-FFLAGS1 = ${FFLAGS}
-FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include  
-FFLAGSE = ${OPTE} -I$(INSTALL_DIR)/include
-#FFLAGSE = ${FFLAGS}
-
+OPT  = -O3 -ip -mcmodel=medium -shared-intel -dynamic
+OPTE = -c  -O3 -ipo  -mcmodel=medium -shared-intel -dynamic
+OPT2 = -O2 -ip -mcmodel=medium -shared-intel -dynamic
+OPT0 = -g -O0 -mcmodel=medium -shared-intel -dynamic
+OPT1 = -g -CA -CB -mcmodel=medium -shared-intel -dynamic
+
+FFLAGS  = -c ${OPT}
+FFLAGSE = -c ${OPTE}
+FFLAGS2 = -c ${OPT2}
+FFLAGS1 = -c ${OPT1}
+FFLAGS0 = -c ${OPT0}
 
 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
 #/opt/cray/mpt/7.3.2/gni/mpich-intel/15.0/lib/libmpich.a
@@ -27,7 +24,7 @@ PP = /lib/cpp -P
 
 
 all: no_option
-	@echo "Specify force field: GAB, 4P or E0LL2Y"
+	@echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
 
 .SUFFIXES: .F
 .F.o:
@@ -38,9 +35,10 @@ 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 \
         cart2intgrad.o checkder_p.o contact_cp econstr_local.o econstr_qlike.o \
-	econstrq-PMF.o PMFprocess.o energy_p_new_barrier.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 \
@@ -59,7 +57,7 @@ no_option:
 
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
-GAB: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_GAB-HCD.exe
+GAB: BIN = ~/bin/unres_ifort_MPICH-okeanos_GAB-HCD.exe
 GAB: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -68,7 +66,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
-4P: BIN = ~/bin/unres-ms_KCC_ifort_MPICH-okeanos_4P-HCD.exe
+4P: BIN = ~/bin/unres_ifort_MPICH-okeanos_4P-HCD.exe
 4P: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -77,16 +75,43 @@ GAB: ${object} xdrf/libxdrf.a
 
 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0 -DFOURBODY
-E0LL2Y: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
+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}
+
+E0LL2Y5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DFIVEDIAG
+E0LL2Y5D: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD5.exe
+E0LL2Y5D: ${object} xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+E0LL2Y5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DFIVEDIAG -DDFA
+E0LL2Y5D_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD5-DFA.exe
+E0LL2Y5D_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 #-DFOURBODY #-DMYGAUSS #-DTIMING
-NEWCORR: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_SC-HCD.exe
+NEWCORR: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD.exe
 NEWCORR: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -95,7 +120,7 @@ NEWCORR: ${object} xdrf/libxdrf.a
 
 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: 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
@@ -104,7 +129,7 @@ NEWCORR5D: ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o kinetic_CASC.o xdr
 
 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
@@ -113,7 +138,7 @@ NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
 
 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
@@ -134,7 +159,7 @@ chainbuild.o: chainbuild.F
 	${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
 
 djacob.o: djacob.f
-	${FC} ${FFLAGS2} djacob.f
+	${FC} ${FFLAGS0} djacob.f
 
 matmult.o: matmult.f
 	${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
@@ -149,7 +174,10 @@ cartder.o : cartder.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
@@ -182,10 +210,13 @@ add.o : add.f
 	${FC} ${FFLAGS1} add.f
 
 eigen.o : eigen.f
-	${FC} ${FFLAGS2} eigen.f
+	${FC} ${FFLAGS0} eigen.f
 
 dfa.o: dfa.F
-	${FC} ${FFLAGS2} 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