X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc-HCD-5D%2FMakefile_MPICH_ifort-okeanos;h=ac97e59e2b6b46105ee77904fb161cc2275bb593;hb=0b41c0eed4b401e3554fac2830d4234f83abdd98;hp=a7ea506356f004011e1be1ec126aad35b81ca111;hpb=5836ecdab5a8b95f079bbf6e07374dee3fce8a26;p=unres.git

diff --git a/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos b/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos
index a7ea506..ac97e59 100644
--- a/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos
+++ b/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos
@@ -27,7 +27,7 @@ PP = /lib/cpp -P
 
 
 all: no_option
-	@echo "Specify force field: GAB, 4P or E0LL2Y"
+	@echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
 
 .SUFFIXES: .F
 .F.o:
@@ -38,9 +38,10 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
         matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \
         pinorm.o randgens.o rescode.o intcor.o timing.o misc.o \
         cart2intgrad.o checkder_p.o contact_cp econstr_local.o econstr_qlike.o \
-	econstrq-PMF.o PMFprocess.o energy_p_new_barrier.o \
+	econstrq-PMF.o PMFprocess.o energy_p_new_barrier.o make_xx_list.o \
 	energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
-        cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
+        cored.o rmdd.o geomout.o readpdb-mult.o int_from_cart.o regularize.o \
+	thread.o fitsq.o mcm.o \
         mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o \
         eigen.o blas.o add.o entmcm.o minim_mcmf.o \
         together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
@@ -59,7 +60,7 @@ no_option:
 
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
-GAB: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_GAB-HCD.exe
+GAB: BIN = ~/bin/unres_ifort_MPICH-okeanos_GAB-HCD.exe
 GAB: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -68,7 +69,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY
-4P: BIN = ~/bin/unres-ms_KCC_ifort_MPICH-okeanos_4P-HCD.exe
+4P: BIN = ~/bin/unres_ifort_MPICH-okeanos_4P-HCD.exe
 4P: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -77,16 +78,25 @@ GAB: ${object} xdrf/libxdrf.a
 
 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0 -DFOURBODY
-E0LL2Y: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
+E0LL2Y: BIN = ~/bin/unres_ifort_MPICH-okeanos_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 = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DFOURBODY -DDFA
+E0LL2Y_DFA: BIN = ~/bin/unres_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 = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0 -DNEWCORR -DCORRCD #-DFOURBODY #-DMYGAUSS #-DTIMING
-NEWCORR: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_SC-HCD.exe
+NEWCORR: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD.exe
 NEWCORR: ${object} xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -95,7 +105,7 @@ NEWCORR: ${object} xdrf/libxdrf.a
 
 NEWCORR5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS #-DMYGAUSS #-DTIMING
-NEWCORR5D: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_SC-HCD5-40.exe
+NEWCORR5D: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD5.exe
 NEWCORR5D: ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -104,7 +114,7 @@ NEWCORR5D: ${object_lbfgs} ${object} fdisy.o fdiag.o machpd.o kinetic_CASC.o xdr
 
 NEWCORR_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DDFA #-DMYGAUSS #-DTIMING
-NEWCORR_DFA: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_SC-HCD-DFA.exe
+NEWCORR_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD-DFA.exe
 NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -113,7 +123,7 @@ NEWCORR_DFA: ${object} dfa.o xdrf/libxdrf.a
 
 NEWCORR5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
 	-DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS -DDFA #-DMYGAUSS #-DTIMING
-NEWCORR5D_DFA: BIN = ~/bin/unres-ms_ifort_MPICH-okeanos_SC-HCD5-DFA.exe
+NEWCORR5D_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_SC-HCD5-DFA.exe
 NEWCORR5D_DFA: ${object_lbfgs} ${object} dfa.o fdisy.o fdiag.o machpd.o kinetic_CASC.o xdrf/libxdrf.a
 	gcc -o compinfo compinfo.c
 	./compinfo | true
@@ -151,6 +161,9 @@ cartder.o : cartder.F
 readpdb.o : readpdb.F
 	${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
 
+readpdb.o : readpdb.F
+	${FC} ${FFLAGS2} ${CPPFLAGS} readpdb-mult.F
+
 sumsld.o : sumsld.f
 	${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f