Adam's lipid and dfa corrections

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

diff --git a/source/cluster/wham/src-HCD/Makefile-MPICH-ifort b/source/cluster/wham/src-HCD/Makefile-MPICH-ifort
index 79b8d0f..907ce62 100644 (file)
--- a/source/cluster/wham/src-HCD/Makefile-MPICH-ifort
+++ b/source/cluster/wham/src-HCD/Makefile-MPICH-ifort
@@ -1,10 +1,10 @@
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
 BIN=../../../../bin/cluster
-FC = ifort
+FC= ${INSTALL_DIR}/bin/mpif90
 OPT = -O3 -ip -w -mcmodel=medium
-OPT = -CB -g -mcmodel=medium
+#OPT = -CB -g -mcmodel=medium
 FFLAGS =  ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
-LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a
+LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
 
 .c.o:
        cc -c -DLINUX -DPGI $*.c
@@ -20,49 +20,97 @@ object = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.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 ssMD.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 boxshift.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/cluster/unres_clustMD-mult_ifort_MPICH_GAB.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
-       cc -o compinfo compinfo.c
+       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
-4P: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_4P.exe
+       -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
-       cc -o compinfo compinfo.c
+       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 -DLANG0 
-E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe
+       -DCLUST -DSPLITELE -DFOURBODY
+E0LL2Y: BIN = ~/bin/unres_clustMD_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
-       cc -o compinfo compinfo.c
+       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 = ~/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
+       ${FC} ${FFLAGS} cinfo.f
+       $(FC) ${OPT} ${object} dfa.o cinfo.o ${LIBS} -o ${BIN}
+
 NEWCORR: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI -DPROCOR \
-       -DCLUST -DSPLITELE -DLANG0 -DNEWCORR
-NEWCORR: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_NEWCORR.exe
+       -DCORRCD -DCLUST -DSPLITELE -DLANG0 -DNEWCORR
+#-DCLUST -DSPLITELE -DLANG0 -DNEWCORR
+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
-       cc -o compinfo compinfo.c
+       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 = ~/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_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
+       ./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 = ~/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