X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FMREMD.F;h=4aad494e334b33cd73e59b4f322c497b019019f6;hb=1d656a815651f26cc5ccb9ccf24d66cbbae2a048;hp=743cc8ffa47ef31544a13486746c4652c8dfb6d2;hpb=a3f24833ea88fb4da26e30ea225972c085e3f0fe;p=unres.git diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F index 743cc8f..4aad494 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 @@ -70,6 +71,16 @@ cde write (iout,*) "Start MREMD: me",me," t_bath",t_bath enddo endif + if(homol_nset.gt.1) then + i_econstr=24 + nset=homol_nset + do i=1,nset + mset(i)=1 + enddo + endif + + if(usampl) i_econstr=20 + k=0 rep2i(k)=-1 do il=1,max0(nset,1) @@ -187,7 +198,7 @@ cd write (*,*) me," After broadcast: file_exist",file_exist read (irest2,*) ndowna(0,il), & (ndowna(i,il),i=1,ndowna(0,il)) enddo - if(usampl.or.hremd.gt.0) then + if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) then read (irest2,*) read (irest2,*) nset read (irest2,*) @@ -278,8 +289,13 @@ cd print *,'ttt',me,remd_tlist,(remd_t(i),i=1,nrep) if (remd_tlist) t_bath=remd_t(int(i2rep(me))) endif - if(usampl.or.hremd.gt.0) then + 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 @@ -572,7 +588,7 @@ c Variable time step algorithm. write (irest1,*) ndowna(0,il), & (ndowna(i,il),i=1,ndowna(0,il)) enddo - if(usampl.or.hremd.gt.0) then + if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) then write (irest1,*) "nset" write (irest1,*) nset write (irest1,*) "mset" @@ -599,7 +615,7 @@ c Variable time step algorithm. do i=1,2*nres write (irest2,'(3e15.5)') (dc(j,i),j=1,3) enddo - if(usampl.or.hremd.gt.0) then + if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) then write (irest2,*) iset endif close(irest2) @@ -717,21 +733,68 @@ c & remd_t_bath,1,mpi_double_precision,king, c & CG_COMM,ierr) potEcomp(n_ene+1)=t_bath t_bath_old=t_bath - if (usampl) then + if (usampl.or.homol_nset.gt.1) then potEcomp(n_ene+2)=iset +c write(iout,*) potEcomp(n_ene+1),potEcomp(n_ene+2),iset,nset if (iset.lt.nset) then i_set_temp=iset iset=iset+1 - call EconstrQ - potEcomp(n_ene+3)=Uconst + if (homol_nset.gt.1) then +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 - call EconstrQ - potEcomp(n_ene+4)=Uconst + if (homol_nset.gt.1) then +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 @@ -778,9 +841,16 @@ ctime call flush(iout) if (me.eq.king) then + 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) + 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) enddo #ifdef DEBUG if(lmuca) then @@ -798,7 +868,7 @@ co write(iout,*) 'REMD exchange temp,ene,elow,ehigh' endif #endif c------------------------------------- - IF(.not.usampl.and.hremd.eq.0) THEN + IF(.not.usampl.and.hremd.eq.0.and.homol_nset.le.1) THEN #ifdef DEBUG write (iout,*) "Enter exchnge, remd_m",remd_m(1), & " nodes",nodes @@ -982,9 +1052,9 @@ c call flush(iout) enddo cd write (iout,*) "exchange completed" cd call flush(iout) - ELSEIF (usampl) THEN + ELSEIF (usampl.or.homol_nset.gt.1) THEN do ii=1,nodes -cd write(iout,*) "########",ii +c write(iout,*) "########",ii i_temp=iran_num(1,nrep) i_mult=iran_num(1,remd_m(i_temp)) @@ -992,14 +1062,14 @@ cd write(iout,*) "########",ii i_mset=iran_num(1,mset(i_iset)) i=i_index(i_temp,i_mult,i_iset,i_mset) -cd write(iout,*) "i=",i,i_temp,i_mult,i_iset,i_mset +c write(iout,*) "i=",i,i_temp,i_mult,i_iset,i_mset if(t_exchange_only)then i_dir=1 else i_dir=iran_num(1,3) endif -cd write(iout,*) "i_dir=",i_dir +c write(iout,*) "i_dir=",i_dir if(i_dir.eq.1 .and. remd_m(i_temp+1).gt.0 )then @@ -1016,10 +1086,11 @@ cd write(iout,*) "i_dir=",i_dir i_iset1=i_iset+1 i_mset1=iran_num(1,mset(i_iset1)) iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1) - econstr_temp_i=remd_ene(20,i) - econstr_temp_iex=remd_ene(20,iex) - remd_ene(20,i)=remd_ene(n_ene+3,i) - remd_ene(20,iex)=remd_ene(n_ene+4,iex) + + econstr_temp_i=remd_ene(i_econstr,i) + econstr_temp_iex=remd_ene(i_econstr,iex) + remd_ene(i_econstr,i)=remd_ene(n_ene+3,i) + remd_ene(i_econstr,iex)=remd_ene(n_ene+4,iex) elseif(remd_m(i_temp+1).gt.0.and.mset(i_iset+1).gt.0)then @@ -1028,16 +1099,16 @@ cd write(iout,*) "i_dir=",i_dir i_iset1=i_iset+1 i_mset1=iran_num(1,mset(i_iset1)) iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1) - econstr_temp_i=remd_ene(20,i) - econstr_temp_iex=remd_ene(20,iex) - remd_ene(20,i)=remd_ene(n_ene+3,i) - remd_ene(20,iex)=remd_ene(n_ene+4,iex) + econstr_temp_i=remd_ene(i_econstr,i) + econstr_temp_iex=remd_ene(i_econstr,iex) + remd_ene(i_econstr,i)=remd_ene(n_ene+3,i) + remd_ene(i_econstr,iex)=remd_ene(n_ene+4,iex) else goto 444 endif -cd write(iout,*) "iex=",iex,i_temp1,i_mult1,i_iset1,i_mset1 +c write(iout,*) "iex=",iex,i_temp1,i_mult1,i_iset1,i_mset1 ctime call flush(iout) c Swap temperatures between conformations i and iex with recalculating the free energies @@ -1050,33 +1121,39 @@ co & remd_t_bath(i) call sum_energy(remd_ene(0,iex),.false.) ene_iex_i=remd_ene(0,iex) -cd write (iout,*) "ene_iex_i",remd_ene(0,iex) +cdebug +c ERROR only makes sense for dir =1 +c write (iout,*) "ene_iex_i",remd_ene(0,iex) c call sum_energy(remd_ene(0,i),.false.) -cd write (iout,*) "ene_i_i",remd_ene(0,i) +c write (iout,*) "ene_i_i",remd_ene(0,i) c write (iout,*) "rescaling weights with temperature", c & remd_t_bath(iex) c if (real(ene_i_i).ne.real(remd_ene(0,i))) then -c write (iout,*) "ERROR: inconsistent energies:",i, +c write (iout,*) "ERROR: inconsistent energies i:",i, c & ene_i_i,remd_ene(0,i) c endif +cdebug_end call rescale_weights(remd_t_bath(iex)) call sum_energy(remd_ene(0,i),.false.) cd write (iout,*) "ene_i_iex",remd_ene(0,i) ene_i_iex=remd_ene(0,i) +cdebug +c ERROR only makes sense for dir =1 c call sum_energy(remd_ene(0,iex),.false.) c if (real(ene_iex_iex).ne.real(remd_ene(0,iex))) then -c write (iout,*) "ERROR: inconsistent energies:",iex, +c write (iout,*) "ERROR: inconsistent energies iex:",iex, c & ene_iex_iex,remd_ene(0,iex) c endif -cd write (iout,*) "ene_iex_iex",remd_ene(0,iex) +c write (iout,*) "ene_iex_iex",remd_ene(0,iex) c write (iout,*) "i",i," iex",iex -cd write (iout,'(4(a,e15.5))') "ene_i_i",ene_i_i, -cd & " ene_i_iex",ene_i_iex, -cd & " ene_iex_i",ene_iex_i," ene_iex_iex",ene_iex_iex +c write (iout,'(4(a,e15.5))') "ene_i_i",ene_i_i, +c & " ene_i_iex",ene_i_iex, +c & " ene_iex_i",ene_iex_i," ene_iex_iex",ene_iex_iex +cdebug_end delta=(ene_iex_iex-ene_i_iex)/(Rb*remd_t_bath(iex))- & (ene_iex_i-ene_i_i)/(Rb*remd_t_bath(i)) delta=-delta -cd write(iout,*) 'delta',delta +c write(iout,*) 'delta',delta c delta=(remd_t_bath(i)-remd_t_bath(iex))* c & (remd_ene(i)-remd_ene(iex))/Rb/ c & (remd_t_bath(i)*remd_t_bath(iex)) @@ -1091,7 +1168,7 @@ c & (remd_t_bath(i)*remd_t_bath(iex)) & iremd_tot_usa(int(i2set(i-1)))= & iremd_tot_usa(int(i2set(i-1)))+1 xxx=ran_number(0.0d0,1.0d0) -cd write(iout,'(2i4,a6,2f12.5)') i,iex,' delta',delta,xxx +c write(iout,'(2i4,a6,2f12.5)') i,iex,' delta',delta,xxx if (delta .gt. xxx) then tmp=remd_t_bath(i) remd_t_bath(i)=remd_t_bath(iex) @@ -1127,8 +1204,8 @@ cd write(iout,'(2i4,a6,2f12.5)') i,iex,' delta',delta,xxx else remd_ene(0,iex)=ene_iex_iex remd_ene(0,i)=ene_i_i - remd_ene(20,iex)=econstr_temp_iex - remd_ene(20,i)=econstr_temp_i + remd_ene(i_econstr,iex)=econstr_temp_iex + remd_ene(i_econstr,i)=econstr_temp_i endif cd do il=1,nset @@ -1301,7 +1378,7 @@ c------------------------------------- & ,iremd_acc(i)/(1.0*iremd_tot(i)),iremd_tot(i) enddo - if(usampl) then + if(usampl.or.homol_nset.gt.1) then do i=1,nset if(iremd_tot_usa(i).ne.0) & write(iout,'(a10,i4,f12.5,i8)') 'ACC_usampl',i, @@ -1338,10 +1415,17 @@ cd call flush(iout) & CG_COMM,ierr) cd write (iout,*) "After scatter" cd call flush(iout) - if(usampl.or.hremd.gt.0) - & call mpi_scatter(iremd_iset,1,mpi_integer, + if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) then + call mpi_scatter(iremd_iset,1,mpi_integer, & iset,1,mpi_integer,king, & CG_COMM,ierr) +c 8/31/2015 Correction by AL: send new 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 time07=MPI_WTIME() if (me.eq.king .or. .not. out1file) then @@ -1433,6 +1517,7 @@ 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) @@ -1511,7 +1596,7 @@ c----------------------------------------------------------------------- enddo enddo - if(usampl) then + if(usampl.or.homol_nset.gt.1) then call xdrfint_(ixdrf, nset, iret) do i=1,nset call xdrfint_(ixdrf,mset(i), iret) @@ -1572,7 +1657,7 @@ c----------------------------------------------------------------------- enddo - if(usampl) then + if(usampl.or.homol_nset.gt.1) then call xdrfint(ixdrf, nset, iret) do i=1,nset call xdrfint(ixdrf,mset(i), iret) @@ -1705,8 +1790,8 @@ ctime call flush(iout) call xdrfint_(ixdrf, nss, iret) do j=1,nss if (dyn_ss) then - call xdrfint(ixdrf, idssb(j)+nres, iret) - call xdrfint(ixdrf, jdssb(j)+nres, iret) + call xdrfint_(ixdrf, idssb(j)+nres, iret) + call xdrfint_(ixdrf, jdssb(j)+nres, iret) else call xdrfint_(ixdrf, ihpb(j), iret) call xdrfint_(ixdrf, jhpb(j), iret) @@ -1833,6 +1918,7 @@ 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 @@ -1920,6 +2006,14 @@ 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, @@ -1954,7 +2048,7 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo - if(usampl) then + if(usampl.or.homol_nset.gt.1) then #ifdef AIX if(me.eq.king)then call xdrfint_(ixdrf, nset, iret) @@ -1996,7 +2090,7 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo endif #endif -Corrected AL 8/19/2014: each processor needs whole iset array not only its +c Corrected AL 8/19/2014: each processor needs whole iset array not only its c own element c call mpi_scatter(i2set,1,mpi_integer, c & iset,1,mpi_integer,king, @@ -2004,7 +2098,11 @@ 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