wham with mpich2 (no aliasing) and new dimenstions

[unres.git] / source / cluster / wham / src / wrtclust.f

diff --git a/source/cluster/wham/src/wrtclust.f b/source/cluster/wham/src/wrtclust.f
index 97592b7..6012b05 100644 (file)
--- a/source/cluster/wham/src/wrtclust.f
+++ b/source/cluster/wham/src/wrtclust.f
@@ -28,7 +28,7 @@
 c      print *,"calling WRTCLUST",ncon
 c      write (iout,*) "ICUT",icut," PRINTPDB ",PRINTPDB(icut)
       rewind 80
-      call flush(iout)
+c      call flush(iout)
       temper=1.0d0/(beta_h(ib)*1.987d-3)
       if (temper.lt.100.0d0) then
         write(ctemper,'(f3.0)') temper
@@ -97,7 +97,7 @@ c      write (iout,*) "ecut",ecut
           endif
 c          write (iout,*) " ncon",ncon,"i",i," j",j," ii",ii," jj",jj,
 c     &     " ind",ind
-          call flush(iout)
+c          call flush(iout)
           curr_dist=dabs(diss(ind)+0.0d0)
 c          write(iout,'(i10,4i4,f12.4)') ind,ii,jj,list_conf(ii),
 c     &      list_conf(jj),curr_dist
@@ -192,7 +192,7 @@ c            write (iout,*) i,ncon_out,nconf(i,ncon_out),
 c     &        totfree(nconf(i,ncon_out)),emin1,ecut
           enddo
 c          write (iout,*) "ncon_out",ncon_out
-          call flush(iout)
+c          call flush(iout)
           do j=1,nres
             tempfac(1,j)=5.0d0
             tempfac(2,j)=5.0d0
@@ -263,9 +263,9 @@ c create InsightII command file for their displaying in different colors
   200 FORMAT (/'FAMILY ',I4,' WITH TOTAL FREE ENERGY',1pE15.5,
      & ' CONTAINS ',I4,' CONFORMATION(S): ')
 c 300 FORMAT ( 8(I4,F6.1))
-  300 FORMAT (5(I4,1pe12.3))
+  300 FORMAT (5(I6,1pe12.3))
   400 FORMAT (//'ASSIGNMENT OF CONSECUTIVE CONFORMATIONS TO FAMILIES:')
-  500 FORMAT (8(2I4,2X)) 
+  500 FORMAT (8(I6,I4,2X)) 
   600 FORMAT ('REMARK FAMILY',I4,' CONFORMATION',I4,' ENERGY ',E15.6)
       RETURN
       END
@@ -435,7 +435,7 @@ c      write (iout,*) "jcon",jcon," rms",rms," rmsmin",rmsmin
       endif
       ENDDO ! K
 c      write (iout,*) "rmsmin",rmsmin," rms",rms
-      call flush(iout)
+c      call flush(iout)
       do i=1,2*nres
         do j=1,3
           c(j,i)=allcart(j,i,jconmin)