if (havebond) then
#ifndef CLUST
#ifndef WHAM
- if (dyn_ssbond_ij(i,j).eq.1.0d300) then
- write(iout,'(a15,f12.2,f8.1,2i5)')
- & "SSBOND_E_FORM",totT,t_bath,i,j
- endif
+c if (dyn_ssbond_ij(i,j).eq.1.0d300) then
+c write(iout,'(a15,f12.2,f8.1,2i5)')
+c & "SSBOND_E_FORM",totT,t_bath,i,j
+c endif
#endif
#endif
dyn_ssbond_ij(i,j)=eij
dyn_ssbond_ij(i,j)=1.0d300
#ifndef CLUST
#ifndef WHAM
- write(iout,'(a15,f12.2,f8.1,2i5)')
- & "SSBOND_E_BREAK",totT,t_bath,i,j
+c write(iout,'(a15,f12.2,f8.1,2i5)')
+c & "SSBOND_E_BREAK",totT,t_bath,i,j
#endif
#endif
endif
& +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
& +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
enddo
- do k=i,j-1
- do l=1,3
- gvdwc(l,k)=gvdwc(l,k)+gg(l)
- enddo
+cgrad do k=i,j-1
+cgrad do l=1,3
+cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
+cgrad enddo
+cgrad enddo
+
+ do l=1,3
+ gvdwc(l,i)=gvdwc(l,i)-gg(l)
+ gvdwc(l,j)=gvdwc(l,j)+gg(l)
enddo
return
c Includes
include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+#endif
include 'COMMON.SBRIDGE'
include 'COMMON.CHAIN'
include 'COMMON.IOUNITS'
+ include 'COMMON.SETUP'
#ifndef CLUST
#ifndef WHAM
include 'COMMON.MD'
& allihpb(maxdim),alljhpb(maxdim),
& newnss,newihpb(maxdim),newjhpb(maxdim)
logical found
-
+ integer i_newnss(max_fg_procs),displ(max_fg_procs)
+ integer g_newihpb(maxdim),g_newjhpb(maxdim),g_newnss
allnss=0
do i=1,nres-1
newjhpb(newnss)=alljhpb(i)
endif
enddo
+
+#ifdef MPI
+ if (nfgtasks.gt.1)then
+
+ call MPI_Reduce(newnss,g_newnss,1,
+ & MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+ call MPI_Gather(newnss,1,MPI_INTEGER,
+ & i_newnss,1,MPI_INTEGER,king,FG_COMM,IERR)
+C displ(0)=0
+ do i=1,nfgtasks-1,1
+ displ(i)=i_newnss(i-1)+displ(i-1)
+ enddo
+ call MPI_Gatherv(newihpb,newnss,MPI_INTEGER,
+ & g_newihpb,i_newnss,displ,MPI_INTEGER,
+ & king,FG_COMM,IERR)
+ call MPI_Gatherv(newjhpb,newnss,MPI_INTEGER,
+ & g_newjhpb,i_newnss,displ,MPI_INTEGER,
+ & king,FG_COMM,IERR)
+ if(fg_rank.eq.0) then
+c print *,'g_newnss',g_newnss
+c print *,'g_newihpb',(g_newihpb(i),i=1,g_newnss)
+c print *,'g_newjhpb',(g_newjhpb(i),i=1,g_newnss)
+ newnss=g_newnss
+ do i=1,newnss
+ newihpb(i)=g_newihpb(i)
+ newjhpb(i)=g_newjhpb(i)
+ enddo
+ endif
+ endif
+#endif
+
diff=newnss-nss
cmc write(iout,*)"NEWNSS ",newnss,(newihpb(i),newjhpb(i),i=1,newnss)
do i=1,nss
found=.false.
do j=1,newnss
- if (ihpb(i).eq.newihpb(j) .and.
- & jhpb(i).eq.newjhpb(j)) found=.true.
+ if (idssb(i).eq.newihpb(j) .and.
+ & jdssb(i).eq.newjhpb(j)) found=.true.
enddo
#ifndef CLUST
#ifndef WHAM
- if (.not.found) write(iout,'(a15,f12.2,f8.1,2i5)')
- & "SSBOND_BREAK",totT,t_bath,ihpb(i),jhpb(i)
+ 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
enddo
do i=1,newnss
found=.false.
do j=1,nss
- if (newihpb(i).eq.ihpb(j) .and.
- & newjhpb(i).eq.jhpb(j)) found=.true.
+ if (newihpb(i).eq.idssb(j) .and.
+ & newjhpb(i).eq.jdssb(j)) found=.true.
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
enddo
- if (diff.gt.0) then
- do i=1,diff
- ihpb(nhpb+i)=ihpb(nss+i)
- jhpb(nhpb+i)=jhpb(nss+i)
- forcon(nhpb+i)=forcon(nss+i)
- dhpb(nhpb+i)=dhpb(nss+i)
- enddo
- else if (diff.lt.0) then
- do i=diff,-1
- ihpb(nss+i)=ihpb(nhpb+i)
- jhpb(nss+i)=jhpb(nhpb+i)
- forcon(nss+i)=forcon(nhpb+i)
- dhpb(nss+i)=dhpb(nhpb+i)
- enddo
- endif
-
- nhpb=nhpb+diff
nss=newnss
do i=1,nss
- ihpb(i)=newihpb(i)
- jhpb(i)=newjhpb(i)
- enddo
-
- return
- end
-
-c----------------------------------------------------------------------------
-
-#ifdef WHAM
- subroutine read_ssHist
- implicit none
-
-c Includes
- include 'DIMENSIONS'
- include "DIMENSIONS.FREE"
- include 'COMMON.FREE'
-
-c Local variables
- integer i,j
- character*80 controlcard
-
- do i=1,dyn_nssHist
- call card_concat(controlcard,.true.)
- read(controlcard,*)
- & dyn_ssHist(i,0),(dyn_ssHist(i,j),j=1,2*dyn_ssHist(i,0))
+ idssb(i)=newihpb(i)
+ jdssb(i)=newjhpb(i)
enddo
return
end
-#endif
-c----------------------------------------------------------------------------
-
-
-C-----------------------------------------------------------------------------
-C-----------------------------------------------------------------------------
-C-----------------------------------------------------------------------------
-C-----------------------------------------------------------------------------
-C-----------------------------------------------------------------------------
-C-----------------------------------------------------------------------------
-C-----------------------------------------------------------------------------
c$$$c-----------------------------------------------------------------------------
c$$$
projects / unres.git / blobdiff