From 2908be16f142d961f5735c3618189257ffca050e Mon Sep 17 00:00:00 2001
From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Thu, 28 Jan 2016 22:12:19 +0100
Subject: [PATCH] compilation of large wham with -mcmodel=medium -shared-intel

---
 source/wham/src/CMakeLists.txt       |    6 +++---
 source/wham/src/DIMENSIONS           |    2 +-
 source/wham/src/Makefile_MPICH_ifort |   11 ++++++-----
 3 files changed, 10 insertions(+), 9 deletions(-)

diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt
index 22b7756..fa2d6ed 100644
--- a/source/wham/src/CMakeLists.txt
+++ b/source/wham/src/CMakeLists.txt
@@ -95,11 +95,11 @@ set(UNRES_WHAM_PP_SRC
 # Set comipiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(FFLAGS0 "-mcmodel=medium -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
+  set(FFLAGS0 "-mcmodel=medium -shared-intel  -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
+  set(FFLAGS0 "-std=legacy  -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 else ()
-  set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
+  set(FFLAGS0 " -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
diff --git a/source/wham/src/DIMENSIONS b/source/wham/src/DIMENSIONS
index a7695ff..50ccc95 100644
--- a/source/wham/src/DIMENSIONS
+++ b/source/wham/src/DIMENSIONS
@@ -13,7 +13,7 @@ C Max. number of coarse-grain processors
 c      parameter (max_cg_procs=maxprocs)
 C Max. number of AA residues
       integer maxres
-      parameter (maxres=250)
+      parameter (maxres=600)
 c      parameter (maxres=400)
 C Appr. max. number of interaction sites
       integer maxres2
diff --git a/source/wham/src/Makefile_MPICH_ifort b/source/wham/src/Makefile_MPICH_ifort
index 6e2ba17..5c9f1a7 100644
--- a/source/wham/src/Makefile_MPICH_ifort
+++ b/source/wham/src/Makefile_MPICH_ifort
@@ -1,10 +1,11 @@
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+INSTALL_DIR = /users/local/mpich2-1.4.1p1_intel
 BIN = ../../../bin/wham
 FC= ifort
-OPT = -mcmodel=medium -O3 -ip -w 
+OPT = -mcmodel=medium -shared-intel -O3 -ip -w 
 #OPT = -mcmodel=medium -g -CB
 FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
-LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich xdrf/libxdrf.a
+LIBS = -L$(INSTALL_DIR)/lib -lmpich -lmpl xdrf/libxdrf.a
 
 .f.o:
 	${FC} ${FFLAGS} $*.f
@@ -63,7 +64,7 @@ GAB: ${objects} ${objects_compar} xdrf/libxdrf.a
 	./compinfo
 	${FC} -c ${FFLAGS} cinfo.f
 	$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
-	${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH-restr-DFA_GAB.exe
+	${LIBS} -o ${BIN}/wham_ifort_MPICH-restr-DFA_GAB.exe
 
 E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -DWHAM
 E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
@@ -71,7 +72,7 @@ E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
 	./compinfo
 	${FC} -c ${FFLAGS} cinfo.f
 	$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
-	${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH-restr-DFA_E0LL2Y.exe
+	${LIBS} -o ${BIN}/wham_ifort_MPICH-restr-DFA_E0LL2Y.exe
 
 xdrf/libxdrf.a:
 	cd xdrf && make
-- 
1.7.9.5