#INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
FC = ftn
-OPT = -O3 -ip -mcmodel=medium -shared-intel -dynamic
+OPT = -O2 -ip -mcmodel=medium -shared-intel -dynamic
+OPTE = -O3 -ip -mcmodel=medium -shared-intel -dynamic
#OPT = -CB -g -mcmodel=medium -shared-intel -dynamic
+#OPTE = ${OPT}
FFLAGS = ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
+FFLAGSE = ${OPTE} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
.c.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 seq2chains.o \
- chain_symmetry.o iperm.o rmscalc.o rmsnat.o TMscore.o ssMD.o refsys.o \
- read_constr_homology.o
+ int_from_cart1.o energy_p_new.o boxshift.o icant.o proc_proc.o \
+ work_partition.o setup_var.o read_ref_str.o gnmr1.o permut.o \
+ seq2chains.o chain_symmetry.o iperm.o rmscalc.o rmsnat.o TMscore.o \
+ ssMD.o refsys.o read_constr_homology.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 = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
- -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_GAB-SAXS-MRAMB-Bfac.exe
+ -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
+ -DFOURBODY
+GAB: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_GAB-HCD.exe
GAB: ${object} xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo | true
$(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/unres_clustMD-mult_ifort_MPICH_4P-SAXS-homologyexe
+ -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
+ -DFOURBODY
+4P: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_4P-HCD.exe
4P: ${object} xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo | true
$(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
- -DCLUST -DSPLITELE -DLANG0
-E0LL2Y: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_E0LL2Y-SAXS-homology.exe
+ -DCLUST -DSPLITELE -DFOURBODY
+E0LL2Y: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
E0LL2Y: ${object} xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo | true
$(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
E0LL2Y_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
- -DCLUST -DSPLITELE -DLANG0 -DDFA
-E0LL2Y_DFA: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_E0LL2Y-SAXS-homology-DFA.exe
+ -DCLUST -DSPLITELE -DFOURBODY -DDFA
+E0LL2Y_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_E0LL2Y-HCD-DFA.exe
E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo | true
NEWCORR: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
-DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR
#-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
-NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-corrCD-SAXS-homology.exe
+NEWCORR: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD.exe
#NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
NEWCORR: ${object} xdrf/libxdrf.a
gcc -o compinfo compinfo.c
${FC} ${FFLAGS} cinfo.f
$(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+NEWCORR5D: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
+ -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DFIVEDIAG
+#-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
+NEWCORR5D: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD5.exe
+#NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
+NEWCORR5D: ${object} xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
NEWCORR_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
-DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DDFA
#-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
-NEWCORR_DFA: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-corrCD-SAXS-homology-DFA.exe
+NEWCORR_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD-DFA.exe
#NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
gcc -o compinfo compinfo.c
${FC} ${FFLAGS} cinfo.f
$(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
+NEWCORR5D_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
+ -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR -DDFA
+#-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
+NEWCORR5D_DFA: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_SC-HCD5-DFA.exe
+#NEWCORR: BIN = ~/bin/unres_clustMD-mult_ifort_MPICH_NEWCORR-fouriertor-test.exe
+NEWCORR5D_DFA: ${object} dfa.o xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
+
xdrf/libxdrf.a:
cd xdrf && make
+energy_p_new.o: energy_p_new.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F
clean:
/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean