-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
.F.o:
${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+all: make_dbase
+
objects = \
wham_multparm.o \
bxread.o \
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 \
slices.o \
store_parm.o \
timing.o \
- wham_calc1.o
+ wham_calc1.o \
+ ssMD.o
objects_compar = \
readrtns_compar.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
-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