X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fmain_clust.F;h=b5124ac113153efc2a7a3bebfe91817222120fb6;hb=9eac8e3582cd09922d0d2c4142adcb85232e9c77;hp=a0ae38f7dcd15f49b96679989c5bfef0db8690a1;hpb=56b6e687a929b4935fe39b4abd8beb4e05265199;p=unres.git

diff --git a/source/cluster/wham/src/main_clust.F b/source/cluster/wham/src/main_clust.F
index a0ae38f..b5124ac 100644
--- a/source/cluster/wham/src/main_clust.F
+++ b/source/cluster/wham/src/main_clust.F
@@ -23,7 +23,7 @@ C
       logical printang(max_cut)
       integer printpdb(max_cut)
       integer printmol2(max_cut)
-      character*240 lineh
+      character*240 lineh,scrachdir2d
       REAL CRIT(maxconf),MEMBR(maxconf)
       REAL CRITVAL(maxconf-1)
       INTEGER IA(maxconf),IB(maxconf)
@@ -34,13 +34,13 @@ C
       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,ilen
       double precision t1,t2,tcpu,difconf
       
       double precision varia(maxvar)
       double precision hrtime,mintime,sectime
       logical eof
-
+      external ilen
 #ifdef MPI
       call MPI_Init( IERROR )
       call MPI_Comm_rank( MPI_COMM_WORLD, me, IERROR )
@@ -59,9 +59,9 @@ C
         stop
       endif
 #endif
-
       call initialize
       call openunits
+      call cinfo
       call parmread
       call read_control
       call molread
@@ -164,7 +164,8 @@ c          write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND)
      &     scount(0),idispl(0),MPI_REAL,Master,MPI_COMM_WORLD, IERROR)
       if (me.eq.master) then
 #endif
-      open(80,file='/tmp/distance',form='unformatted')
+      scrachdir2d=scratchdir(:ilen(scratchdir))//'distance'
+      open(80,file=scrachdir2d,form='unformatted')
       do i=1,ndis
         write(80) diss(i)
       enddo
@@ -226,7 +227,11 @@ C
         write (iout,'(2i5,f10.5)') i,list_conf(i),totfree(i)
       enddo
 #endif
+#ifdef AIX
+      call flush_(iout)
+#else
       call flush(iout)
+#endif
       CALL HC(N,M,LEN,IOPT,IA,IB,CRIT,MEMBR,NN,DISNN,FLAG,DISS)
       LEV = N-1
       write (iout,*) "n",n," ncon_work",ncon_work," lev",lev