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Fixed error caused by new MPICH2, which made WHAM-M non-usable.
[unres.git]
/
source
/
wham
/
src-M
/
enecalc1.F
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
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
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
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 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)
& MPI_INTEGER, WHAM_COMM, IERROR)
+
indstart(0)=1
indend(0)=scount(0)
do i=1, Nprocs-1
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
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)
integer isecstr(maxres)
write (licz2,'(bz,i2.2)') islice
call opentmp(islice,ientout,bprotfile_temp)