pdbread & boxshift

[unres.git] / source / cluster / wham / src-HCD-5D / Makefile-MPICH-ifort-okeanos

diff --git a/source/cluster/wham/src-HCD-5D/Makefile-MPICH-ifort-okeanos b/source/cluster/wham/src-HCD-5D/Makefile-MPICH-ifort-okeanos
index 182e4ed..d1e64a7 100644 (file)
--- a/source/cluster/wham/src-HCD-5D/Makefile-MPICH-ifort-okeanos
+++ b/source/cluster/wham/src-HCD-5D/Makefile-MPICH-ifort-okeanos
@@ -1,7 +1,7 @@
 #INSTALL_DIR = /opt/cray/mpt/7.3.2/gni/mpich-intel/15.0
 FC = ftn
-OPT = -O3 -ip -mcmodel=medium -shared-intel -dynamic
-#OPT = -CB -g -mcmodel=medium -shared-intel -dynamic
+#OPT = -O3 -ip -mcmodel=medium -shared-intel -dynamic
+OPT = -CB -g -mcmodel=medium -shared-intel -dynamic
 FFLAGS =  ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
 
@@ -24,13 +24,14 @@ object = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.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
@@ -38,8 +39,9 @@ GAB: ${object} xdrf/libxdrf.a
        $(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
@@ -47,8 +49,8 @@ GAB: ${object} xdrf/libxdrf.a
        $(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
@@ -56,8 +58,8 @@ E0LL2Y: ${object} xdrf/libxdrf.a
        $(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
@@ -67,7 +69,7 @@ E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
 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
@@ -75,10 +77,21 @@ NEWCORR: ${object} xdrf/libxdrf.a
        ${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
@@ -86,6 +99,17 @@ NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
        ${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