X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Fwham%2Fsrc%2FMakefile_MPICH_pgi;fp=source%2Fwham%2Fsrc%2FMakefile_MPICH_pgi;h=02396d0eda94aad172476adbb7f9789e33e78fb0;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30

diff --git a/source/wham/src/Makefile_MPICH_pgi b/source/wham/src/Makefile_MPICH_pgi
new file mode 100644
index 0000000..02396d0
--- /dev/null
+++ b/source/wham/src/Makefile_MPICH_pgi
@@ -0,0 +1,97 @@
+INSTALL_DIR = /users/software/mpich-1.2.7p1_pgi_9.0_64bit_ssh
+CC = cc
+FC = pgf90
+#OPT = -mcmodel=medium -Mlarge_arrays -fast -pc 64 -tp amd64 -C -g
+OPT = -mcmodel=medium -Mlarge_arrays -tp amd64
+#FFLAGS =  ${OPT} -g -c -I. -I./include_unres -I$(INSTALL_DIR)/include
+FFLAGS =  ${OPT} -c -C -g -I. -I./include_unres -I$(INSTALL_DIR)/include
+#FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
+LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a
+
+.f.o:
+	${FC} ${FFLAGS} $*.f
+
+.F.o:
+	${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+objects = \
+	wham_multparm.o \
+	bxread.o \
+	xread.o \
+	cxread.o \
+	enecalc1.o \
+	energy_p_new.o \
+	gnmr1.o \
+	initialize_p.o \
+	molread_zs.o \
+	openunits.o \
+	readrtns.o \
+	arcos.o \
+	cartder.o \
+	cartprint.o \
+	chainbuild.o \
+	geomout.o \
+	icant.o \
+	intcor.o \
+	int_from_cart.o \
+	make_ensemble1.o \
+	matmult.o \
+	misc.o \
+	mygetenv.o \
+	parmread.o \
+	pinorm.o \
+	printmat.o \
+	proc_proc.o \
+	rescode.o \
+	setup_var.o \
+	slices.o \
+	store_parm.o \
+	timing.o \
+	wham_calc1.o \
+	ssMD.o
+
+objects_compar = \
+        readrtns_compar.o \
+        readpdb.o fitsq.o contact.o \
+        elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \
+        angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \
+        rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o
+
+all: no_option
+	@echo "Specify force field: GAB, 4P or E0LL2Y"
+
+no_option:
+
+GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
+	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM
+GAB: ${objects} ${objects_compar} xdrf/libxdrf.a
+	cc -o compinfo compinfo.c
+	./compinfo
+	${FC} -c ${FFLAGS} cinfo.f
+	$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
+	${LIBS} -static-intel -o ${BIN}/wham_pgf90_MPICH_GAB.exe
+
+4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
+	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM
+4P: ${objects} ${objects_compar} xdrf/libxdrf.a
+	cc -o compinfo compinfo.c
+	./compinfo
+	${FC} -c ${FFLAGS} cinfo.f
+	$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
+	${LIBS} -static-intel -o ${BIN}/wham_pgf90_MPICH_4P.exe
+
+E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -DWHAM
+E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
+	cc -o compinfo compinfo.c
+	./compinfo
+	${FC} -c ${FFLAGS} cinfo.f
+	$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
+	${LIBS} -static-intel -o ${BIN}/wham_pgf90_MPICH_E0LL2Y.exe
+
+xdrf/libxdrf.a:
+	cd xdrf && make
+
+
+clean:
+	/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
+