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energy_dec to logical
[unres.git]
/
source
/
unres
/
src_MD
/
ssMD.F
diff --git
a/source/unres/src_MD/ssMD.F
b/source/unres/src_MD/ssMD.F
index
bf1a9b3
..
eab3c70
100644
(file)
--- a/
source/unres/src_MD/ssMD.F
+++ b/
source/unres/src_MD/ssMD.F
@@
-582,6
+582,7
@@
cmc write(iout,*)"ALLNSS ",allnss,(allihpb(i),alljhpb(i),i=1,allnss)
endif
enddo
endif
enddo
+#ifdef MPI
if (nfgtasks.gt.1)then
call MPI_Reduce(newnss,g_newnss,1,
if (nfgtasks.gt.1)then
call MPI_Reduce(newnss,g_newnss,1,
@@
-609,6
+610,7
@@
c print *,'g_newjhpb',(g_newjhpb(i),i=1,g_newnss)
enddo
endif
endif
enddo
endif
endif
+#endif
diff=newnss-nss
diff=newnss-nss
@@
-622,7
+624,8
@@
cmc write(iout,*)"NEWNSS ",newnss,(newihpb(i),newjhpb(i),i=1,newnss)
enddo
#ifndef CLUST
#ifndef WHAM
enddo
#ifndef CLUST
#ifndef WHAM
- if (.not.found) write(iout,'(a15,f12.2,f8.1,2i5)')
+ if (.not.found.and.fg_rank.eq.0)
+ & write(iout,'(a15,f12.2,f8.1,2i5)')
& "SSBOND_BREAK",totT,t_bath,idssb(i),jdssb(i)
#endif
#endif
& "SSBOND_BREAK",totT,t_bath,idssb(i),jdssb(i)
#endif
#endif
@@
-636,7
+639,8
@@
cmc write(iout,*)"NEWNSS ",newnss,(newihpb(i),newjhpb(i),i=1,newnss)
enddo
#ifndef CLUST
#ifndef WHAM
enddo
#ifndef CLUST
#ifndef WHAM
- if (.not.found) write(iout,'(a15,f12.2,f8.1,2i5)')
+ if (.not.found.and.fg_rank.eq.0)
+ & write(iout,'(a15,f12.2,f8.1,2i5)')
& "SSBOND_FORM",totT,t_bath,newihpb(i),newjhpb(i)
#endif
#endif
& "SSBOND_FORM",totT,t_bath,newihpb(i),newjhpb(i)
#endif
#endif