corrections

[unres.git] / source / cluster / wham / src-HCD / Makefile-tryton

diff --git a/source/cluster/wham/src-HCD/Makefile-tryton b/source/cluster/wham/src-HCD/Makefile-tryton
new file mode 100644 (file)
index 0000000..e887bc9
--- /dev/null
+++ b/source/cluster/wham/src-HCD/Makefile-tryton
@@ -0,0 +1,125 @@
+###################################################################
+#INSTALL_DIR = /net/software/local/intel/compilers_and_libraries_2016.3.210/linux/mpi/intel64
+
+
+FC = mpif90 -fc=ifort
+
+
+OPT = -O3 -ip -mcmodel=medium 
+#OPT = -CB -g -mcmodel=medium -shared-intel
+FFLAGS =  ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
+LIBS = -L$(INSTALL_DIR)/lib -lmpi xdrf/libxdrf.a
+
+.c.o:
+       cc -c -DLINUX -DPGI $*.c
+
+.f.o:
+       ${FC} ${FFLAGS} $*.f
+
+.F.o:
+       ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F
+
+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 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, E0LL2Y or NEWCORR"
+
+no_option:
+
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI  \
+       -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC \
+       -DFOURBODY
+GAB: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_GAB-HCD.exe
+GAB: ${object} xdrf/libxdrf.a
+       gcc -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 \
+       -DFOURBODY
+4P: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_4P-HCD.exe
+4P: ${object} xdrf/libxdrf.a
+       gcc -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 -DFOURBODY
+E0LL2Y: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_E0LL2Y-HCD.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
+       gcc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       $(FC) ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+E0LL2Y_DFA: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
+       -DCLUST -DSPLITELE -DFOURBODY -DDFA
+E0LL2Y_DFA: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_E0LL2Y-HCD-DFA.exe
+E0LL2Y_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}
+
+NEWCORR: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
+       -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR
+#-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
+NEWCORR: BIN = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_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
+       ./compinfo | true
+       ${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 = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_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 = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_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
+       ./compinfo | true
+       ${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 = ~/unres/bin/unres_clustMD_ifort_MPICH-tryton_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
+
+
+clean:
+       /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
+
+