X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FMakefile;h=35c2a1f3292e3c562ddb74a675fc20cb0e4cc44b;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=0875ee5976fd19e15e78336621f342f7e7ea5c7d;hpb=325eda160c9ad2982501e091ca40606a29043712;p=unres.git

diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile
index 0875ee5..35c2a1f 100644
--- a/source/unres/src_MD-M/Makefile
+++ b/source/unres/src_MD-M/Makefile
@@ -1,29 +1,29 @@
-FC = ifort
+#INSTALL_DIR = /usr/local/mpich-1.2.0
+INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+#
+#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
+FC= ifort
+
+OPT =  -O3 -ip -w
+#OPT = -g -CB
+#OPT = -g
+CFLAGS = -DSGI -c
+
 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include
 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
 FFLAGSE = -c -w -O3 -ipo -ipo_obj  -opt_report -I$(INSTALL_DIR)/include
 
-CC = cc
-
-CFLAGS = -DLINUX -DPGI -c
-
-OPT =  -O3 -ip -w
-
-# -Mvect <---slows down
-#        -Minline=name:matmat2 <---false convergence
-
-LIBS = -Lxdrf -lxdrf
-#-DMOMENT
-#-DCO_BIAS
-#-DCRYST_TOR
-#-DDEBUG
+#BIN = ../../../bin/unres/MD-M/unres_Tc_procor_newparm_em64-D-symetr.exe
+#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a
+#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a
+LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf_em64/libxdrf.a 
 
 ARCH = LINUX
 PP = /lib/cpp -P
 
-all: 
-	@echo "Specify force field: GAB, 4P or E0LL2Y"
+
+all: GAB
 
 .SUFFIXES: .F
 .F.o:
@@ -47,15 +47,28 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
 
 no_option:
 
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
-	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_GAB.exe
-GAB: ${object} xdrf/libxdrf.a
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DAMD64 \
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\
+        -DSCCORPDB
+GAB: BIN = ../../../bin/unres/MD-M/unres_ifort_MPICH_GAB.exe
+GAB: ${object} ../../lib/xdrf_em64/libxdrf.a
+	cc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DAMD64 \
+	-DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD-M/unres_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: ${object} ../../lib/xdrf_em64/libxdrf.a
 	cc -o compinfo compinfo.c
 	./compinfo | true
 	${FC} ${FFLAGS} cinfo.f
 	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
 
+../../lib/xdrf_em64/libxdrf.a:
+	cd ../../lib/xdrf_em64 && make
+
 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
 	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
 4P: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_4P.exe