INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
BIN=../../../../bin/cluster
FC = ifort
-OPT = -O3 -ip -w
-#OPT = -CB -g
+OPT = -O3 -ip -w -mcmodel=medium
+OPT = -CB -g -mcmodel=medium
FFLAGS = ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
-CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DMP -DMPI
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -g -d2 -CA -CB
+LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a
.c.o:
cc -c -DLINUX -DPGI $*.c
.F.o:
${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F
-objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
+object = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \
geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \
track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \
int_from_cart1.o energy_p_new.o icant.o proc_proc.o work_partition.o \
- setup_var.o read_ref_str.o gnmr1.o permut.o
+ setup_var.o read_ref_str.o gnmr1.o permut.o ssMD.o
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: $(objects) xdrf/libxdrf.a
- $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD-mult_MPICH-GAB.exe
+all: no_option
+ @echo "Specify force field: GAB, 4P or E0LL2Y"
-E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0
-E0LL2Y: $(objects) xdrf/libxdrf.a
- $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}/unres_clustMD-mult_MPICH-E0LL2Y.exe
+no_option:
+
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+ -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_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}
+
+4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+ -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+4P: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_4P.exe
+4P: ${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 = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
+ -DCLUST -DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+NEWCORR: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
+ -DCLUST -DSPLITELE -DLANG0 -DNEWCORR
+NEWCORR: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_NEWCORR.exe
+NEWCORR: ${object} xdrf/libxdrf.a
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
xdrf/libxdrf.a:
cd xdrf && make