-#-DCRYST_TOR
-# -DPROCOR
-# -DTSCSC
-#-DTIMING \
-# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-# -DMOMENT
-#-DPARVEC
-#-DPARINT -DPARINTDER
+###################################################################
+INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
-#INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/
-#INSTALL_DIR = /users/local/mpich2-1.3.1/
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-#INSTALL_DIR = /users/software/mpich2.x86_64/
+CC = gcc
+FC = /opt/cray/craype/2.5.3/bin/ftn
-FC= ifort
+OPT = -O3 -ip
+#OPT = -g -CA -CB
-OPT = -O3 -ip -w
-
-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
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+#FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/include
+#FFLAGS = ${FFLAGS1}
+FFLAGS1 = ${FFLAGS}
+FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include
+FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL_DIR)/include
+#FFLAGSE = ${FFLAGS}
LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
+#/opt/cray/mpt/7.3.2/gni/mpich-intel/15.0/lib/libmpich.a
ARCH = LINUX
PP = /lib/cpp -P
+all: no_option
+ @echo "Specify force field: GAB, 4P or E0LL2Y"
-all: unres
.SUFFIXES: .F
.F.o:
intcartderiv.o lagrangian_lesyng.o\
stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
- q_measure.o gnmr1.o test.o
+ q_measure.o gnmr1.o test.o ssMD.o
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_GAB.exe
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\
+ -DSCCORPDB
+GAB: BIN = /lustre/tetyda/home/liwo/bin/unres_intel_MPI_GAB.exe
GAB: ${object} xdrf/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 \
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DSPLITELE -DLANG0
E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
E0LL2Y: ${object} xdrf/libxdrf.a
${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
xdrf/libxdrf.a:
- cd xdrf && make
+ cd ../../lib/xdrf && make
clean: