X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FMREMD.F;h=65f7dd0bad61a7ad30c50787253a84e9859db2e6;hb=918740c3903fb56553485ed83172a196d32c02cf;hp=9301122f6d6ed6f2f34ffe43598242fd500d1f85;hpb=a4e5a256e77beab0f13a18e273b46707d587060a;p=unres.git diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F index 9301122..65f7dd0 100644 --- a/source/unres/src_MD/MREMD.F +++ b/source/unres/src_MD/MREMD.F @@ -1,3 +1,4 @@ +#define DEBUG #ifdef MPI subroutine MREMD implicit real*8 (a-h,o-z) @@ -29,7 +30,7 @@ integer iremd_iset(maxprocs) integer*2 i_index & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) - double precision remd_ene(0:n_ene+4,maxprocs),t_bath_old + double precision remd_ene(0:n_ene+4,maxprocs),t_bath_old,e_tmp integer iremd_acc(maxprocs),iremd_tot(maxprocs) integer iremd_acc_usa(maxprocs),iremd_tot_usa(maxprocs) integer ilen,rstcount @@ -59,7 +60,7 @@ cdeb imin_itime_old=0 endif mremd_rst_name=prefix(:ilen(prefix))//"_mremd.rst" -cd print *,'MREMD',nodes +cd print *,'MREMD',nodes,homol_nset cd print *,'mmm',me,remd_mlist,(remd_m(i),i=1,nrep) cde write (iout,*) "Start MREMD: me",me," t_bath",t_bath @@ -290,6 +291,11 @@ cd print *,'ttt',me,remd_tlist,(remd_t(i),i=1,nrep) endif if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) then iset=i2set(me) +c broadcast iset to slaves + if (nfgtasks.gt.1) then + call MPI_Bcast(11,1,MPI_INTEGER,king,FG_COMM,IERROR) + call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR) + endif if (hremd.gt.0) call set_hweights(iset) if(me.eq.king.or..not.out1file) & write(iout,*) me,"iset=",iset,"t_bath=",t_bath @@ -734,25 +740,61 @@ c write(iout,*) potEcomp(n_ene+1),potEcomp(n_ene+2),iset,nset i_set_temp=iset iset=iset+1 if (homol_nset.gt.1) then - call e_modeller(potEcomp(n_ene+3)) +c broadcast iset to slaves and reduce energy + if (nfgtasks.gt.1) then + call MPI_Bcast(12,1,MPI_INTEGER,king,FG_COMM,IERROR) + call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR) + call e_modeller(e_tmp) +c write(iout,*) "iset+1 before reduce",e_tmp + call MPI_Barrier(FG_COMM,IERR) + call MPI_Reduce(e_tmp,potEcomp(n_ene+3),1, + & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) + else + call e_modeller(potEcomp(n_ene+3)) + endif c write(iout,*) "iset+1",potEcomp(n_ene+3) else call EconstrQ potEcomp(n_ene+3)=Uconst endif iset=i_set_temp +c broadcast iset to slaves + if (nfgtasks.gt.1) then + call MPI_Bcast(11,1,MPI_INTEGER,king,FG_COMM,IERROR) + call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR) + endif + else + potEcomp(n_ene+3)=0.0 endif if (iset.gt.1) then i_set_temp=iset iset=iset-1 if (homol_nset.gt.1) then - call e_modeller(potEcomp(n_ene+4)) +c broadcast iset to slaves and reduce energy + if (nfgtasks.gt.1) then + call MPI_Bcast(12,1,MPI_INTEGER,king,FG_COMM,IERROR) + call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR) + call e_modeller(e_tmp) +c write(iout,*) "iset-1 before reduce",e_tmp + call MPI_Barrier(FG_COMM,IERR) + call MPI_Reduce(e_tmp,potEcomp(n_ene+4),1, + & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) + else + call e_modeller(potEcomp(n_ene+4)) + endif c write(iout,*) "iset-1",potEcomp(n_ene+4) else call EconstrQ potEcomp(n_ene+4)=Uconst endif iset=i_set_temp +c broadcast iset to slaves + if (nfgtasks.gt.1) then + call MPI_Bcast(11,1,MPI_INTEGER,king,FG_COMM,IERROR) + call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR) + endif + else + potEcomp(n_ene+4)=0.0 endif endif if(hremd.gt.0) potEcomp(n_ene+2)=iset @@ -799,12 +841,13 @@ ctime call flush(iout) if (me.eq.king) then - write(iout,*) + if(homol_nset.gt.1) write(iout,*) & 'energy_c temperature iset energy_c(iset+1) energy_c(iset-1)' do i=1,nodes remd_t_bath(i)=remd_ene(n_ene+1,i) iremd_iset(i)=remd_ene(n_ene+2,i) - write(iout,'(i4,f10.3,f6.0,i3,2f10.3)') + if(homol_nset.gt.1) + & write(iout,'(i4,f10.3,f6.0,i3,2f10.3)') & i,remd_ene(i_econstr,i), & remd_ene(n_ene+1,i),iremd_iset(i), & remd_ene(n_ene+3,i),remd_ene(n_ene+4,i) @@ -1467,6 +1510,7 @@ c----------------------------------------------------------------------- include 'COMMON.CHAIN' include 'COMMON.SBRIDGE' include 'COMMON.INTERACT' + include 'COMMON.CONTROL' real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres), & d_restart2(3,2*maxres*maxprocs) @@ -1867,6 +1911,7 @@ ctime call flush(iout) include 'COMMON.CHAIN' include 'COMMON.SBRIDGE' include 'COMMON.INTERACT' + include 'COMMON.CONTROL' real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres), & t5_restart1(5) integer*2 i_index @@ -1954,6 +1999,14 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) #endif enddo enddo +#ifdef DEBUG + write (iout,*) "Conformation read",il + do i=1,nres + write (iout,'(i5,3f10.5,5x,3f10.5)') + & i,(d_restart1(j,i+2*nres*il),j=1,3), + & (d_restart1(j,nres+i+2*nres*il),j=1,3) + enddo +#endif enddo endif call mpi_scatter(d_restart1,3*2*nres,mpi_real, @@ -2038,7 +2091,11 @@ c & CG_COMM,ierr) call mpi_bcast(i2set(0),nodes,mpi_integer,king, & CG_COMM,ierr) iset=i2set(me) - +c broadcast iset to slaves + if (nfgtasks.gt.1) then + call MPI_Bcast(11,1,MPI_INTEGER,king,FG_COMM,IERROR) + call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR) + endif endif