From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Wed, 7 Aug 2013 21:54:08 +0000 (+0200)
Subject: decrease of Max_Parm to 32 necessary for 4GB machine
X-Git-Tag: v.3.2~7^2
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=41ea41a1f5b910725de6f08468c7e15f438c0de0

decrease of Max_Parm to 32 necessary for 4GB machine
---

diff --git a/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe b/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe
index c85f077..8f3a2d2 100755
Binary files a/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe and b/bin/wham/wham_ifort_MPICH_GAB-DEBUG.exe differ
diff --git a/source/wham/src/DIMENSIONS.FREE b/source/wham/src/DIMENSIONS.FREE
index a2eb4e5..9d03cee5 100644
--- a/source/wham/src/DIMENSIONS.FREE
+++ b/source/wham/src/DIMENSIONS.FREE
@@ -2,7 +2,7 @@
       integer MaxQ,MaxQ1
       integer MaxR,MaxT_h
       integer MaxSlice
-      parameter (Max_Parm=128)
+      parameter (Max_Parm=32)
       parameter (MaxQ=4,MaxQ1=MaxQ+2)
       parameter(MaxR=1,MaxT_h=32)
       parameter(MaxSlice=40)
diff --git a/source/wham/src/Makefile_MPICH_ifort b/source/wham/src/Makefile_MPICH_ifort
index 1d4a159..9be99a7 100644
--- a/source/wham/src/Makefile_MPICH_ifort
+++ b/source/wham/src/Makefile_MPICH_ifort
@@ -1,7 +1,7 @@
 INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
 BIN = ../../../bin/wham
 FC= ifort
-OPT = -mcmodel=medium -O3 -ip -w
+OPT = -mcmodel=medium -O3 -ip -w 
 #OPT = -mcmodel=medium -g -CB
 FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
 LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a
@@ -45,7 +45,8 @@ objects = \
 	slices.o \
 	store_parm.o \
 	timing.o \
-	wham_calc1.o
+	wham_calc1.o \
+	ssMD.o
 
 objects_compar = \
         readrtns_compar.o \
@@ -55,7 +56,7 @@ objects_compar = \
         rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o
 
 GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
-	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM
 GAB: ${objects} ${objects_compar} xdrf/libxdrf.a
 	cc -o compinfo compinfo.c
 	./compinfo
@@ -63,7 +64,7 @@ GAB: ${objects} ${objects_compar} xdrf/libxdrf.a
 	$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
 	${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_GAB-DEBUG.exe
 
-E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 
+E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -DWHAM
 E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
 	cc -o compinfo compinfo.c
 	./compinfo