Fixed error caused by new MPICH2, which made WHAM-M non-usable.

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index 8e4fa74..16ae771 100644 (file)
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -35,7 +35,7 @@
       double precision tole /1.0d-1/
       integer i,itj,ii,iii,j,k,l,licz
       integer ir,ib,ipar,iparm
-      integer iscor,islice
+      integer iscor,islice,scount_buff(0:99)
       real*4 csingle(3,maxres2)
       double precision energ
       double precision temp
@@ -270,12 +270,15 @@ c     &   " snk",snk_p(iR,ib,ipar)
   121   continue
       enddo   
 #ifdef MPI
-      scount(me)=iii 
-      write (iout,*) "Me",me," scount",scount(me)
+      scount_buff(me)=iii 
+      write (iout,*) "Me",me," scount_buff",scount_buff(me)
       call flush(iout)
 c  Master gathers updated numbers of conformations written by all procs.
-      call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1, 
+c      call MPI_AllGather(MPI_IN_PLACE,1,MPI_DATATYPE_NULL,scount(0),1,
+c     &  MPI_INTEGER, WHAM_COMM, IERROR)
+      call MPI_AllGather( scount_buff(me), 1, MPI_INTEGER, scount(0), 1,
      &  MPI_INTEGER, WHAM_COMM, IERROR)
+
       indstart(0)=1
       indend(0)=scount(0)
       do i=1, Nprocs-1
@@ -361,7 +364,7 @@ c------------------------------------------------------------------------------
       double precision energ
       integer ilen,iroof
       external ilen,iroof
-      integer ir,ib,iparm
+      integer ir,ib,iparm, scount_buff(0:99)
       integer isecstr(maxres)
       write (licz2,'(bz,i2.2)') islice
       call opentmp(islice,ientout,bprotfile_temp)

diff --git a/source/wham/src-M/readrtns.F b/source/wham/src-M/readrtns.F
index 36c13b1..ded6c92 100644 (file)
--- a/source/wham/src-M/readrtns.F
+++ b/source/wham/src-M/readrtns.F
@@ -400,7 +400,7 @@ c-------------------------------------------------------------------------------
       external ilen,iroof
       double precision rmsdev,energia(0:max_ene),efree,eini,temp
       double precision prop(maxQ)
-      integer ntot_all(maxslice,0:maxprocs-1)
+      integer ntot_all(maxslice,0:maxprocs-1), maxslice_buff
       integer iparm,ib,iib,ir,nprop,nthr,npars
       double precision etot,time
       integer ixdrf,iret 
@@ -531,7 +531,13 @@ c DA scratchfile.
 
 #ifdef MPI
 c Check if everyone has the same number of conformations
-      call MPI_Allgather(stot(1),maxslice,MPI_INTEGER,
+
+c      call MPI_ALLgather(MPI_IN_PLACE,stot(1),MPI_DATATYPE_NULL,
+c     &  ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
+
+      maxslice_buff=maxslice
+
+      call MPI_Allgather(stot(1),maxslice_buff,MPI_INTEGER,
      &  ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
       lerr=.false.
       do i=0,nprocs-1