X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-HCD-5D%2FMakefile-MPICH-ifort-okeanos;h=c2d84d849c761019f76902412dbd5db6d3ff6398;hb=86da25fa18773d4e107603db794d3f4625b48de7;hp=182e4eda36d1fbb73cca6869224d374e27ee7a68;hpb=820f293760806cf45f8368b0e23dfcdc3e7b992e;p=unres.git

diff --git a/source/cluster/wham/src-HCD-5D/Makefile-MPICH-ifort-okeanos b/source/cluster/wham/src-HCD-5D/Makefile-MPICH-ifort-okeanos
index 182e4ed..c2d84d8 100644
--- a/source/cluster/wham/src-HCD-5D/Makefile-MPICH-ifort-okeanos
+++ b/source/cluster/wham/src-HCD-5D/Makefile-MPICH-ifort-okeanos
@@ -1,8 +1,11 @@
 #INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
 FC = ftn
-OPT = -O3 -ip -mcmodel=medium -shared-intel -dynamic
+OPT = -O2 -ip -mcmodel=medium -shared-intel -dynamic
+OPTE = -O3 -ip -mcmodel=medium -shared-intel -dynamic
 #OPT = -CB -g -mcmodel=medium -shared-intel -dynamic
+#OPTE = ${OPT}
 FFLAGS =  ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
+FFLAGSE =  ${OPTE} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
 
 .c.o:
@@ -16,21 +19,22 @@ LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
 
 object = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
 	matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \
-	geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o  \
+	geomout.o readpdb-mult.o read_coords.o parmread.o probabl.o fitsq.o hc.o  \
 	track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \
-	int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \
-	setup_var.o read_ref_str.o gnmr1.o permut.o seq2chains.o \
-	chain_symmetry.o iperm.o rmscalc.o rmsnat.o TMscore.o ssMD.o refsys.o \
-	read_constr_homology.o
+	int_from_cart1.o energy_p_new.o boxshift.o icant.o proc_proc.o \
+	work_partition.o setup_var.o read_ref_str.o gnmr1.o permut.o \
+	seq2chains.o chain_symmetry.o iperm.o rmscalc.o rmsnat.o TMscore.o \
+	ssMD.o refsys.o read_constr_homology.o
 
 all: no_option
-	@echo "Specify force field: GAB, 4P or E0LL2Y"
+	@echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
 
 no_option:
 
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI  \
-	-DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_GAB-SAXS-MRAMB-Bfac.exe
+	-DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
+	-DFOURBODY
+GAB: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_GAB-HCD.exe
 GAB: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -38,8 +42,9 @@ GAB: ${object} xdrf/libxdrf.a
 	$(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
 
 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-	-DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_4P-SAXS-homologyexe
+	-DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
+	-DFOURBODY
+4P: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_4P-HCD.exe
 4P: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -47,8 +52,8 @@ GAB: ${object} xdrf/libxdrf.a
 	$(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
 
 E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
-	-DCLUST -DSPLITELE -DLANG0 
-E0LL2Y: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_E0LL2Y-SAXS-homology.exe
+	-DCLUST -DSPLITELE -DFOURBODY
+E0LL2Y: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -56,8 +61,8 @@ E0LL2Y: ${object} xdrf/libxdrf.a
 	$(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
 
 E0LL2Y_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
-	-DCLUST -DSPLITELE -DLANG0 -DDFA
-E0LL2Y_DFA: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_E0LL2Y-SAXS-homology-DFA.exe
+	-DCLUST -DSPLITELE -DFOURBODY -DDFA
+E0LL2Y_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_E0LL2Y-HCD-DFA.exe
 E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -67,7 +72,7 @@ E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
 NEWCORR: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
 	-DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR
 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
-NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-corrCD-SAXS-homology.exe
+NEWCORR: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD.exe
 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
 NEWCORR: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
@@ -75,10 +80,21 @@ NEWCORR: ${object} xdrf/libxdrf.a
 	${FC} ${FFLAGS} cinfo.f
 	$(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
 
+NEWCORR5D: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
+	-DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DFIVEDIAG
+#-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
+NEWCORR5D: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD5.exe
+#NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
+NEWCORR5D: ${object} xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	$(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
 NEWCORR_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
 	-DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DDFA
 #-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
-NEWCORR_DFA: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-corrCD-SAXS-homology-DFA.exe
+NEWCORR_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD-DFA.exe
 #NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
 NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
@@ -86,9 +102,22 @@ NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
 	${FC} ${FFLAGS} cinfo.f
 	$(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
 
+NEWCORR5D_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
+	-DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DDFA
+#-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
+NEWCORR5D_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD5-DFA.exe
+#NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
+NEWCORR5D_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}
+
 xdrf/libxdrf.a:
 	cd xdrf && make
 
+energy_p_new.o: energy_p_new.F
+	${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F
 
 clean:
 	/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean