From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sun, 19 Apr 2020 06:44:06 +0000 (+0200)
Subject: maxres 5000
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=f157749e47c643286518267992ae6bdae3289473

maxres 5000
---

diff --git a/source/unres/src-HCD-5D/DIMENSIONS b/source/unres/src-HCD-5D/DIMENSIONS
index 8f84c08..75287f5 100644
--- a/source/unres/src-HCD-5D/DIMENSIONS
+++ b/source/unres/src-HCD-5D/DIMENSIONS
@@ -16,7 +16,7 @@ C Max. number of coarse-grain processors
       parameter (max_cg_procs=maxprocs)
 C Max. number of AA residues
       integer maxres
-      parameter (maxres=3300)
+      parameter (maxres=5000)
 C Max. number of AA residues per chain
       integer maxres_chain
       parameter (maxres_chain=1200)
diff --git a/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos b/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos
index 771d5e6..b851430 100644
--- a/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos
+++ b/source/unres/src-HCD-5D/Makefile_MPICH_ifort-okeanos
@@ -4,11 +4,11 @@
 
 FC = ftn
 
-#OPT =  -O3 -ip -mcmodel=medium -shared-intel -dynamic
-OPT =  -g -CA -CB -mcmodel=medium -shared-intel -dynamic
+OPT =  -O3 -ip -mcmodel=medium -shared-intel -dynamic
+#OPT =  -g -CA -CB -mcmodel=medium -shared-intel -dynamic
 OPT2 = -g -O0 -mcmodel=medium -shared-intel -dynamic
-#OPTE = -c  -O3 -ipo  -mcmodel=medium -shared-intel -dynamic
-OPTE = ${OPT} -c
+OPTE = -c  -O3 -ipo  -mcmodel=medium -shared-intel -dynamic
+#OPTE = ${OPT} -c
 
 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include 
 #FFLAGS1 = -c  -g -CA -CB -I$(INSTALL_DIR)/include 
@@ -94,6 +94,24 @@ E0LL2Y_DFA: ${object} dfa.o xdrf/libxdrf.a
 	${FC} ${FFLAGS} cinfo.f
 	${FC} ${OPT} ${object} dfa.o cinfo.o ${LIBS}  -o ${BIN}
 
+E0LL2Y5D: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DFIVEDIAG
+E0LL2Y5D: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD5.exe
+E0LL2Y5D: ${object} xdrf/libxdrf.a
+	gcc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+E0LL2Y5D_DFA: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
+	-DSPLITELE -DLANG0 -DFIVEDIAG -DDFA
+E0LL2Y5D_DFA: BIN = ~/bin/unres_ifort_MPICH-okeanos_E0LL2Y-HCD5-DFA.exe
+E0LL2Y5D_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_ifort_MPICH-okeanos_SC-HCD.exe
@@ -105,7 +123,7 @@ 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_ifort_MPICH-okeanos_SC-HCD5-D.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