X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc%2FMakefile_MPICH_ifort;h=dfcd343b903b474b0fa6f706e26b411f6e08e611;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=abbc1bce206b94f4089e1f2a3613ef5a9c71c4bb;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git

diff --git a/source/wham/src/Makefile_MPICH_ifort b/source/wham/src/Makefile_MPICH_ifort
index abbc1bc..dfcd343 100644
--- a/source/wham/src/Makefile_MPICH_ifort
+++ b/source/wham/src/Makefile_MPICH_ifort
@@ -1,10 +1,15 @@
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-BIN = ../../../bin/wham
-FC= ifort
-OPT = -mcmodel=medium -O3 -ip -w
-#OPT = -mcmodel=medium -g -CB
+###################################################################
+INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
+
+
+CC = gcc 
+FC = /opt/cray/craype/2.5.3/bin/ftn
+
+OPT =  -O3 -ip -dynamic -mcmodel=medium
+#OPT =  -g -CA -CB
+
 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} $*.f
@@ -12,6 +17,8 @@ LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a
 .F.o:
 	${FC} ${FFLAGS} ${CPPFLAGS} $*.F
 
+all: make_dbase
+
 objects = \
 	wham_multparm.o \
 	bxread.o \
@@ -19,10 +26,10 @@ objects = \
 	cxread.o \
 	enecalc1.o \
 	energy_p_new.o \
-	gnmr1.o \
 	initialize_p.o \
 	molread_zs.o \
 	openunits.o \
+        gnmr1.o \
 	readrtns.o \
 	arcos.o \
 	cartder.o \
@@ -45,7 +52,8 @@ objects = \
 	slices.o \
 	store_parm.o \
 	timing.o \
-	wham_calc1.o
+	wham_calc1.o \
+	ssMD.o
 
 objects_compar = \
         readrtns_compar.o \
@@ -54,27 +62,31 @@ objects_compar = \
         angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \
         rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o
 
-GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
-	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMPI -DWHAM \
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\
+        -DSCCORPDB
+GAB: BIN = /lustre/tetyda/home/liwo/bin/wham_intel_MPI_GAB.exe
 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_ifort_MPICH_GAB-DEBUG.exe
+	${CC} -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${objects} ${objects_compar} cinfo.o ${LIBS}  -o ${BIN}
 
-E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMPI -DWHAM \
+	-DSPLITELE -DLANG0
+E0LL2Y: BIN = /lustre/tetyda/home/liwo/bin/unres/MD/wham_intel_MPI_E0LL2Y.exe
 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_ifort_MPICH_E0LL2Y.exe
+	${CC} -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${objects} ${objects_compar} cinfo.o ${LIBS}  -o ${BIN}
 
 xdrf/libxdrf.a:
-	cd xdrf && make
+	cd ../../lib/xdrf && make
 
 
 clean:
 	/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
 
+clean:
+	/bin/rm *.o