projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Adam's changes to avoid wrong XG.. or ..GX sequence input
[unres.git]
/
source
/
cluster
/
wham
/
src
/
main_clust.F
diff --git
a/source/cluster/wham/src/main_clust.F
b/source/cluster/wham/src/main_clust.F
index
b5124ac
..
c31847f
100644
(file)
--- a/
source/cluster/wham/src/main_clust.F
+++ b/
source/cluster/wham/src/main_clust.F
@@
-36,6
+36,7
@@
C
integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
& it,ncon_work,ind1,ilen
double precision t1,t2,tcpu,difconf
integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
& it,ncon_work,ind1,ilen
double precision t1,t2,tcpu,difconf
+ real diss_(maxdist)
double precision varia(maxvar)
double precision hrtime,mintime,sectime
double precision varia(maxvar)
double precision hrtime,mintime,sectime
@@
-146,7
+147,11
@@
C
if (ind.ge.indstart(me) .and. ind.le.indend(me)) then
#endif
ind1=ind1+1
if (ind.ge.indstart(me) .and. ind.le.indend(me)) then
#endif
ind1=ind1+1
+#ifdef MPI
+ DISS_(IND1)=DIFCONF(I,J)
+#else
DISS(IND1)=DIFCONF(I,J)
DISS(IND1)=DIFCONF(I,J)
+#endif
c write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND)
#ifdef MPI
endif
c write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND)
#ifdef MPI
endif
@@
-160,7
+165,7
@@
c write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND)
PRINT '(a)','End of distance computation'
#ifdef MPI
PRINT '(a)','End of distance computation'
#ifdef MPI
- call MPI_Gatherv(diss(1),scount(me),MPI_REAL,diss(1),
+ call MPI_Gatherv(diss_(1),scount(me),MPI_REAL,diss(1),
& scount(0),idispl(0),MPI_REAL,Master,MPI_COMM_WORLD, IERROR)
if (me.eq.master) then
#endif
& scount(0),idispl(0),MPI_REAL,Master,MPI_COMM_WORLD, IERROR)
if (me.eq.master) then
#endif
@@
-305,17
+310,17
@@
C
C
close(icbase,status="delete")
#ifdef MPI
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
#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
#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
#endif
stop
end