X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-HCD%2FMakefile_MPICH_ifort;fp=source%2Fwham%2Fsrc-HCD%2FMakefile_MPICH_ifort;h=a04725ded282047f5ebb72c6b7e3d1d127268efa;hb=f9783c27de185ff3e1d6e874a37a1a8c4d3c93a3;hp=9a83c35d82a34ba40f522c7b5e1fed34b865f4f2;hpb=3d04f1babd4ae90f9a0b8f256a2ce0a2c5751f33;p=unres.git

diff --git a/source/wham/src-HCD/Makefile_MPICH_ifort b/source/wham/src-HCD/Makefile_MPICH_ifort
index 9a83c35..a04725d 100644
--- a/source/wham/src-HCD/Makefile_MPICH_ifort
+++ b/source/wham/src-HCD/Makefile_MPICH_ifort
@@ -1,10 +1,13 @@
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
+OPT = -mcmodel=medium -shared-intel -O3 -dynamic
 BIN = ../../../bin/wham
-FC= ifort
-OPT = -mcmodel=medium -O3 -ip -w 
-#OPT = -mcmodel=medium -g -CB
+FC= ${INSTALL_DIR}/bin/mpif90
+OPT = -mcmodel=medium -O3 -ip -w
+#OPT = -O3 -intel-static -mcmodel=medium 
+#OPT = -O3 -ip -w 
+#OPT = -g -CB -mcmodel=medium -shared-intel -dynamic
 FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
-LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a
+LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
 
 .f.o:
 	${FC} ${FFLAGS} $*.f
@@ -24,20 +27,24 @@ objects = \
 	molread_zs.o \
 	openunits.o \
 	readrtns.o \
+	read_constr_homology.o \
 	arcos.o \
-	cartder.o \
 	cartprint.o \
 	chainbuild.o \
 	geomout.o \
 	icant.o \
 	intcor.o \
 	int_from_cart.o \
+	refsys.o \
 	make_ensemble1.o \
 	matmult.o \
 	misc.o \
 	mygetenv.o \
 	parmread.o \
 	permut.o \
+	seq2chains.o \
+	chain_symmetry.o \
+	iperm.o \
 	pinorm.o \
 	printmat.o \
 	proc_proc.o \
@@ -47,7 +54,10 @@ objects = \
 	store_parm.o \
 	timing.o \
 	wham_calc1.o \
-	ssMD.o
+	PMFprocess.o \
+	ssMD.o \
+	boxshift.o \
+	oligomer.o 
 
 objects_compar = \
         readrtns_compar.o \
@@ -57,43 +67,93 @@ objects_compar = \
         rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.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 = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
-	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM
+	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM
 GAB: ${objects} ${objects_compar} xdrf/libxdrf.a
-	cc -o compinfo compinfo.c
+	gcc -o compinfo compinfo.c
 	./compinfo
 	${FC} -c ${FFLAGS} cinfo.f
 	$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
-	${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_GAB.exe
+	${LIBS} -o ${BIN}/wham_ifort_MPICH-GAB-HCD.exe
+
+GAB_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
+	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM -DDFA
+GAB_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo
+	${FC} -c ${FFLAGS} cinfo.f
+	$(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
+	${LIBS} -o ${BIN}/wham_ifort_MPICH-GAB-HCD-DFA.exe
 
 4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
-	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM
+	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM
 4P: ${objects} ${objects_compar} xdrf/libxdrf.a
-	cc -o compinfo compinfo.c
+	gcc -o compinfo compinfo.c
 	./compinfo
 	${FC} -c ${FFLAGS} cinfo.f
 	$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
-	${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_4P.exe
+	${LIBS} -o ${BIN}/wham_ifort_MPICH-4P-HCD.exe
+
+4P_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
+	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM -DDFA
+4P_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo
+	${FC} -c ${FFLAGS} cinfo.f
+	$(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
+	${LIBS} -o ${BIN}/wham_ifort_MPICH-4P-HCD-DFA.exe
 
-E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -DWHAM
+E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DFOURBODY -DAMD64 -DWHAM
 E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
-	cc -o compinfo compinfo.c
+	gcc -o compinfo compinfo.c
 	./compinfo
 	${FC} -c ${FFLAGS} cinfo.f
 	$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
-	${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_E0LL2Y.exe
+	${LIBS} -o ${BIN}/wham_ifort_MPICH-E0LL2Y-HCD.exe
 
-NEWCORR: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DPGI -DISNAN -DAMD64 -DWHAM
+E0LL2Y_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DFOURBODY -DAMD64 -DWHAM -DDFA
+E0LL2Y_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo
+	${FC} -c ${FFLAGS} cinfo.f
+	$(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
+	${LIBS} -o ${BIN}/wham_ifort_MPICH-E0LL2Y-HCD-DFA.exe
+
+NEWCORR: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DPGI -DISNAN -DAMD64 -DWHAM
 NEWCORR: ${objects} ${objects_compar} xdrf/libxdrf.a
-	cc -o compinfo compinfo.c
+	gcc -o compinfo compinfo.c
 	./compinfo
 	${FC} -c ${FFLAGS} cinfo.f
 	$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
-	${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_NEWCORR.exe
+	${LIBS} -o ${BIN}/wham_ifort_MPICH-SC-HCD.exe
+
+NEWCORR5D: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DPGI -DISNAN -DAMD64 -DWHAM -DFIVEDIAG
+NEWCORR5D: ${objects} ${objects_compar} xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo
+	${FC} -c ${FFLAGS} cinfo.f
+	$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
+	${LIBS} -o ${BIN}/wham_ifort_MPICH-SC-HCD5.exe
+
+NEWCORR_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DDFA -DPGI -DISNAN -DAMD64 -DWHAM -DDFA
+NEWCORR_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo
+	${FC} -c ${FFLAGS} cinfo.f
+	$(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
+	${LIBS} -o ${BIN}/wham_ifort_MPICH-SC-HCD-DFA-D.exe
+
+NEWCORR5D_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DDFA -DPGI -DISNAN -DAMD64 -DWHAM -DFIVEDIAG -DDFA
+NEWCORR5D_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo
+	${FC} -c ${FFLAGS} cinfo.f
+	$(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
+	${LIBS} -o ${BIN}/wham_ifort_MPICH-SC-HCD5-DFA.exe
 
 xdrf/libxdrf.a:
 	cd xdrf && make