From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Thu, 10 Mar 2016 07:39:48 +0000 (+0100)
Subject: corrections to cluster_wham
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=1d0e9dcb6fac90939a171f88b44ec03c40e7d40a

corrections to cluster_wham
---

diff --git a/ctest/1L2Y_clust.inp b/ctest/1L2Y_clust.inp
new file mode 100644
index 0000000..ef80c72
--- /dev/null
+++ b/ctest/1L2Y_clust.inp
@@ -0,0 +1,11 @@
+1L2Y clustering
+nres=22 n_ene=18 ncut=1 cutoff=-58.0   pdbref rescale=2 PRINT_CART PDBOUT=1    &
+iopt=1 temper=280 one_letter
+WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954              &
+WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
+CUTOFF=7.00000 WCORR4=0.00000
+XNLYIQWLKDGGPSSGRPPPSX
+ 0
+1L2Y.pdb
diff --git a/ctest/1L2Y_wham.cx b/ctest/1L2Y_wham.cx
new file mode 100644
index 0000000..f2172bb
Binary files /dev/null and b/ctest/1L2Y_wham.cx differ
diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt
index 9bf570e..1bf6cf4 100644
--- a/source/cluster/wham/src/CMakeLists.txt
+++ b/source/cluster/wham/src/CMakeLists.txt
@@ -63,7 +63,7 @@ set(UNRES_CLUSTER_WHAM_PP_SRC
 # Set comipiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
+  set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
 else ()
diff --git a/source/cluster/wham/src/Makefile-MPICH-ifort b/source/cluster/wham/src/Makefile-MPICH-ifort
index 6d84dc6..54aebd9 100644
--- a/source/cluster/wham/src/Makefile-MPICH-ifort
+++ b/source/cluster/wham/src/Makefile-MPICH-ifort
@@ -1,6 +1,6 @@
 INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
 FC = ifort
-OPT = -O3 -ip -w
+OPT = -O3 -ip -w -mcmodel=medium -shared-intel
 #OPT = -CB -g 
 FFLAGS =  ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
 CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DMP -DMPI
diff --git a/source/cluster/wham/src/main_clust.F b/source/cluster/wham/src/main_clust.F
index b4bfe0a..4fe3789 100644
--- a/source/cluster/wham/src/main_clust.F
+++ b/source/cluster/wham/src/main_clust.F
@@ -306,17 +306,17 @@ C
 C
       close(icbase,status="delete")
 #ifdef MPI
-      call MPI_Finalize(MPI_COMM_WORLD,IERROR)
+      call MPI_Finalize(IERROR)
 #endif
       stop '********** Program terminated normally.'
    20 write (iout,*) "Error reading coordinates"
 #ifdef MPI
-      call MPI_Finalize(MPI_COMM_WORLD,IERROR)
+      call MPI_Finalize(IERROR)
 #endif
       stop
    30 write (iout,*) "Error reading reference structure"
 #ifdef MPI
-      call MPI_Finalize(MPI_COMM_WORLD,IERROR)
+      call MPI_Finalize(IERROR)
 #endif
       stop
       end
diff --git a/source/cluster/wham/src/read_coords.F b/source/cluster/wham/src/read_coords.F
index cf98db7..4e90584 100644
--- a/source/cluster/wham/src/read_coords.F
+++ b/source/cluster/wham/src/read_coords.F
@@ -212,6 +212,7 @@ c          call flush(iout)
                enddo
              enddo
           else
+            itmp=0
 #if (defined(AIX) && !defined(JUBL))
             call xdrf3dfcoord_(ixdrf, csingle, itmp, prec, iret)
             if (iret.eq.0) goto 101