correction to cluter_wham

diff --git a/source/cluster/wham/src/Makefile-MPICH-ifort b/source/cluster/wham/src/Makefile-MPICH-ifort
index ef70085..e4bd846 100644 (file)
--- a/source/cluster/wham/src/Makefile-MPICH-ifort
+++ b/source/cluster/wham/src/Makefile-MPICH-ifort
@@ -1,4 +1,5 @@
-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/cluster
 FC = ifort
 OPT = -O3 -ip -w
@@ -6,7 +7,7 @@ OPT = -O3 -ip -w
 FFLAGS =  ${OPT} -c -I. -Iinclude_unres -I$(INSTALL_DIR)/include
 CPPFLAGS = -DLINUX -DPGI -DSPLITELE -DPROCOR -DMP -DMPI -DCLUST
 #LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -g -d2 -CA -CB
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a 
+LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl
 
 .c.o:
        cc -c -DLINUX -DPGI $*.c

diff --git a/source/cluster/wham/src/main_clust.F b/source/cluster/wham/src/main_clust.F
index 810dcae..c31847f 100644 (file)
--- a/source/cluster/wham/src/main_clust.F
+++ b/source/cluster/wham/src/main_clust.F
@@ -310,17 +310,17 @@ 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 36e80e6..61fbbc9 100644 (file)
--- a/source/cluster/wham/src/read_coords.F
+++ b/source/cluster/wham/src/read_coords.F
@@ -222,6 +222,7 @@ 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