projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
ctest checkgrad_dfa fgproc=2
[unres.git]
/
source
/
cluster
/
wham
/
src-M
/
main_clust.F
diff --git
a/source/cluster/wham/src-M/main_clust.F
b/source/cluster/wham/src-M/main_clust.F
index
f01f859
..
892a6c7
100644
(file)
--- a/
source/cluster/wham/src-M/main_clust.F
+++ b/
source/cluster/wham/src-M/main_clust.F
@@
-29,12
+29,12
@@
C
INTEGER IA(maxconf),IB(maxconf)
INTEGER ICLASS(maxconf,maxconf-1),HVALS(maxconf-1)
INTEGER IORDER(maxconf-1),HEIGHT(maxconf-1)
INTEGER IA(maxconf),IB(maxconf)
INTEGER ICLASS(maxconf,maxconf-1),HVALS(maxconf-1)
INTEGER IORDER(maxconf-1),HEIGHT(maxconf-1)
- integer nn,ndis
- real*4 DISNN
+ integer nn,ndis,scount_buf
+ real*4 DISNN, diss_buf(maxdist)
DIMENSION NN(maxconf),DISNN(maxconf)
LOGICAL FLAG(maxconf)
integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
DIMENSION NN(maxconf),DISNN(maxconf)
LOGICAL FLAG(maxconf)
integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
- & it,ncon_work,ind1
+ & it,ncon_work,ind1,kkk, ijk
double precision t1,t2,tcpu,difconf
double precision varia(maxvar)
double precision t1,t2,tcpu,difconf
double precision varia(maxvar)
@@
-140,9
+140,10
@@
C
c(l,k)=allcart(l,k,i)
enddo
enddo
c(l,k)=allcart(l,k,i)
enddo
enddo
+ kkk=1
do k=1,nres
do l=1,3
do k=1,nres
do l=1,3
- cref(l,k)=c(l,k)
+ cref(l,k,kkk)=c(l,k)
enddo
enddo
DO J=I+1,NCON_work
enddo
enddo
DO J=I+1,NCON_work
@@
-164,8
+165,16
@@
c write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND)
t1=tcpu()
PRINT '(a)','End of distance computation'
t1=tcpu()
PRINT '(a)','End of distance computation'
+ scount_buf=scount(me)
+
+ do ijk=1, ndis
+ diss_buf(ijk)=diss(ijk)
+ enddo
+
+
#ifdef MPI
#ifdef MPI
- call MPI_Gatherv(diss(1),scount(me),MPI_REAL,diss(1),
+ WRITE (iout,*) "Wchodze do call MPI_Gatherv"
+ call MPI_Gatherv(diss_buf(1),scount_buf,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
@@
-358,7
+367,7
@@
c write (iout,*) "tutaj",zzz
ibezperm=(run-1)*chalen+i
do j=1,3
xx(j,ii)=allcart(j,iaperm,jcon)
ibezperm=(run-1)*chalen+i
do j=1,3
xx(j,ii)=allcart(j,iaperm,jcon)
- yy(j,ii)=cref(j,ibezperm)
+ yy(j,ii)=cref(j,ibezperm,kkk)
enddo
enddo
enddo
enddo
enddo
enddo
@@
-372,7
+381,7
@@
c if (itype(i).ne.10) then
ii=ii+1
do j=1,3
xx(j,ii)=allcart(j,iaperm+nres,jcon)
ii=ii+1
do j=1,3
xx(j,ii)=allcart(j,iaperm+nres,jcon)
- yy(j,ii)=cref(j,ibezperm+nres)
+ yy(j,ii)=cref(j,ibezperm+nres,kkk)
enddo
enddo
c endif
enddo
enddo
c endif
@@
-392,7
+401,8
@@
c do i=nnt,nct
enddo
enddo
enddo
enddo
enddo
enddo
- call fitsq(rms,c(1,nstart),cref(1,nstart),nend-nstart+1,przes,
+ call fitsq(rms,c(1,nstart),cref(1,nstart,kkk),nend-nstart+1,
+ & przes,
& obrot,non_conv)
endif
if (rms.lt.0.0) then
& obrot,non_conv)
endif
if (rms.lt.0.0) then