X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD%2FMREMD.F;h=cf6a411210ff97881d6784938aeb33652102c9b1;hb=39b3d1c72c42abf76fbadc6a65bc1bab30a63ef4;hp=2d184b62e862c634cb66edf43e7d1f9d1a71af8a;hpb=a45ce81aae2c857c30b821e39e45a7a08356de4d;p=unres.git diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F index 2d184b6..cf6a411 100644 --- a/source/unres/src_MD/MREMD.F +++ b/source/unres/src_MD/MREMD.F @@ -70,6 +70,16 @@ 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 +197,7 @@ 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,*) @@ -278,7 +288,7 @@ 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) if (hremd.gt.0) call set_hweights(iset) if(me.eq.king.or..not.out1file) @@ -479,6 +489,10 @@ c Variable time step algorithm. stop #endif endif + if(hmc.gt.0 .and. mod(itime,hmc).eq.0) then + call statout(itime) + call hmc_test(itime) + endif if(ntwe.ne.0) then if (mod(itime,ntwe).eq.0) call statout(itime) endif @@ -568,7 +582,7 @@ 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" @@ -595,7 +609,7 @@ 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) @@ -713,20 +727,31 @@ 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 + call e_modeller(potEcomp(n_ene+3)) +c write(iout,*) "iset+1",potEcomp(n_ene+3) + else + call EconstrQ + potEcomp(n_ene+3)=Uconst + endif iset=i_set_temp 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 + call e_modeller(potEcomp(n_ene+4)) +c write(iout,*) "iset-1",potEcomp(n_ene+4) + else + call EconstrQ + potEcomp(n_ene+4)=Uconst + endif iset=i_set_temp endif endif @@ -774,10 +799,18 @@ 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 co write(iout,*) 'REMD exchange temp,ene,elow,ehigh' do i=1,nodes @@ -791,20 +824,27 @@ co write(iout,*) 'REMD exchange temp,ene,elow,ehigh' write(iout,'(6f12.5)') (remd_ene(j,i),j=1,n_ene) enddo 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 ctime call flush(iout) write (iout,*) "remd_m(1)",remd_m(1) +#endif do irr=1,remd_m(1) i=ifirst(iran_num(1,remd_m(1))) +#ifdef DEBUG write (iout,*) "i",i +#endif ctime call flush(iout) do ii=1,nodes-1 +#ifdef DEBUG write (iout,*) "i",i," nupa(0,i)",int(nupa(0,i)) +#endif if(i.gt.0.and.nupa(0,i).gt.0) then iex=i c if (i.eq.1 .and. int(nupa(0,i)).eq.1) then @@ -970,9 +1010,9 @@ 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)) @@ -980,14 +1020,14 @@ 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 @@ -1004,10 +1044,11 @@ 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 @@ -1016,16 +1057,16 @@ 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 @@ -1038,33 +1079,39 @@ 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)) @@ -1079,7 +1126,7 @@ 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) @@ -1115,8 +1162,8 @@ 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 @@ -1289,7 +1336,7 @@ 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, @@ -1326,7 +1373,7 @@ cd call flush(iout) & CG_COMM,ierr) cd write (iout,*) "After scatter" cd call flush(iout) - if(usampl.or.hremd.gt.0) + if(usampl.or.hremd.gt.0.or.homol_nset.gt.1) & call mpi_scatter(iremd_iset,1,mpi_integer, & iset,1,mpi_integer,king, & CG_COMM,ierr) @@ -1403,6 +1450,8 @@ cd end & 'MD steps:',t_MD write (iout,'(/28(1h=),a25,27(1h=))') & ' End of MD calculation ' + if(hmc.gt.0) write (iout,*) 'HMC acceptance ratio', + & n_timestep*1.0d0/hmc/hmc_acc endif return end @@ -1419,6 +1468,7 @@ 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) @@ -1497,7 +1547,7 @@ 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) @@ -1558,7 +1608,7 @@ 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) @@ -1690,8 +1740,13 @@ ctime call flush(iout) call xdrffloat_(ixdrf, real(t_restart1(4,il)), iret) call xdrfint_(ixdrf, nss, iret) do j=1,nss - call xdrfint_(ixdrf, ihpb(j), iret) - call xdrfint_(ixdrf, jhpb(j), iret) + if (dyn_ss) then + 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) + endif enddo call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret) call xdrfint_(ixdrf, iset_restart1(il), iret) @@ -1728,8 +1783,13 @@ ctime call flush(iout) call xdrffloat(ixdrf, real(t_restart1(4,il)), iret) call xdrfint(ixdrf, nss, iret) do j=1,nss - call xdrfint(ixdrf, ihpb(j), iret) - call xdrfint(ixdrf, jhpb(j), iret) + if (dyn_ss) then + 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) + endif enddo call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret) call xdrfint(ixdrf, iset_restart1(il), iret) @@ -1809,6 +1869,7 @@ 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 @@ -1930,7 +1991,7 @@ 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) @@ -1972,9 +2033,14 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo endif #endif - call mpi_scatter(i2set,1,mpi_integer, - & iset,1,mpi_integer,king, - & CG_COMM,ierr) +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, +c & CG_COMM,ierr) + call mpi_bcast(i2set(0),nodes,mpi_integer,king, + & CG_COMM,ierr) + iset=i2set(me) endif