-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
+OPT = -mcmodel=medium -shared-intel -O3 -dynamic
BIN = ../../../bin/wham
-FC= ifort
-OPT = -mcmodel=medium -O3 -ip -w
-#OPT = -mcmodel=medium -g -CB
+FC= ${INSTALL_DIR}/bin/mpif90
+OPT = -mcmodel=medium -O3 -ip -w
+#OPT = -O3 -intel-static -mcmodel=medium
+#OPT = -O3 -ip -w
+#OPT = -g -CB -mcmodel=medium -shared-intel -dynamic
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
molread_zs.o \
openunits.o \
readrtns.o \
+ read_constr_homology.o \
arcos.o \
- cartder.o \
cartprint.o \
chainbuild.o \
geomout.o \
icant.o \
intcor.o \
int_from_cart.o \
+ refsys.o \
make_ensemble1.o \
matmult.o \
misc.o \
mygetenv.o \
parmread.o \
permut.o \
+ seq2chains.o \
+ chain_symmetry.o \
+ iperm.o \
pinorm.o \
printmat.o \
proc_proc.o \
store_parm.o \
timing.o \
wham_calc1.o \
- ssMD.o
+ PMFprocess.o \
+ ssMD.o \
+ boxshift.o \
+ oligomer.o
objects_compar = \
readrtns_compar.o \
rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o
all: no_option
- @echo "Specify force field: GAB, 4P or E0LL2Y"
+ @echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
no_option:
GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
- -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM
GAB: ${objects} ${objects_compar} xdrf/libxdrf.a
- cc -o compinfo compinfo.c
+ gcc -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.exe
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-GAB-HCD.exe
+
+GAB_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM -DDFA
+GAB_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo
+ ${FC} -c ${FFLAGS} cinfo.f
+ $(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-GAB-HCD-DFA.exe
4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
- -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM
4P: ${objects} ${objects_compar} xdrf/libxdrf.a
- cc -o compinfo compinfo.c
+ gcc -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_4P.exe
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-4P-HCD.exe
+
+4P_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM -DDFA
+4P_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo
+ ${FC} -c ${FFLAGS} cinfo.f
+ $(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-4P-HCD-DFA.exe
-E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -DWHAM
+E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DFOURBODY -DAMD64 -DWHAM
E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
- cc -o compinfo compinfo.c
+ gcc -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
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-E0LL2Y-HCD.exe
-NEWCORR: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DPGI -DISNAN -DAMD64 -DWHAM
+E0LL2Y_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DFOURBODY -DAMD64 -DWHAM -DDFA
+E0LL2Y_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo
+ ${FC} -c ${FFLAGS} cinfo.f
+ $(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-E0LL2Y-HCD-DFA.exe
+
+NEWCORR: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DPGI -DISNAN -DAMD64 -DWHAM
NEWCORR: ${objects} ${objects_compar} xdrf/libxdrf.a
- cc -o compinfo compinfo.c
+ gcc -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_NEWCORR.exe
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-SC-HCD.exe
+
+NEWCORR5D: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DPGI -DISNAN -DAMD64 -DWHAM -DFIVEDIAG
+NEWCORR5D: ${objects} ${objects_compar} xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo
+ ${FC} -c ${FFLAGS} cinfo.f
+ $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-SC-HCD5.exe
+
+NEWCORR_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DDFA -DPGI -DISNAN -DAMD64 -DWHAM -DDFA
+NEWCORR_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo
+ ${FC} -c ${FFLAGS} cinfo.f
+ $(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-SC-HCD-DFA-D.exe
+
+NEWCORR5D_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DDFA -DPGI -DISNAN -DAMD64 -DWHAM -DFIVEDIAG -DDFA
+NEWCORR5D_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo
+ ${FC} -c ${FFLAGS} cinfo.f
+ $(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-SC-HCD5-DFA.exe
xdrf/libxdrf.a:
cd xdrf && make
projects / unres.git / blobdiff