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Merge branch 'lipid' of mmka.chem.univ.gda.pl:unres into lipid
[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
15e0bd0
..
b230c01
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,kkk
+ & 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)
@@
-63,6
+63,7
@@
C
call openunits
call parmread
call read_control
call openunits
call parmread
call read_control
+ write(iout,*) "afert readcontrol"
call molread
c if (refstr) call read_ref_structure(*30)
do i=1,nres
call molread
c if (refstr) call read_ref_structure(*30)
do i=1,nres
@@
-165,8
+166,16
@@
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