X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2FMREMD.F;h=919140289105d8e35958eee767f68575dd8d05df;hb=79fd686e9d9aaa23e4fda802ee16379470e961d3;hp=38db8a836ca5b6ce497a1978a98518c978a83043;hpb=7cb2846e682af69c598f6b109dff15a8ea147a1f;p=unres.git diff --git a/source/unres/src-HCD-5D/MREMD.F b/source/unres/src-HCD-5D/MREMD.F index 38db8a8..9191402 100644 --- a/source/unres/src-HCD-5D/MREMD.F +++ b/source/unres/src-HCD-5D/MREMD.F @@ -62,6 +62,7 @@ cold integer nup(0:maxprocs),ndown(0:maxprocs) & ene_i_iex,xxx,tmp,econstr_temp_iex,econstr_temp_i integer iran_num double precision ran_number + integer i_econstr/20/ cdeb imin_itime_old=0 ntwx_cache=0 @@ -186,8 +187,9 @@ cd write (*,*) me," After broadcast: file_exist",file_exist do i=nnt,nct if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i))) & *dsqrt(gamsc(iabs(itype(i)))) - enddo + enddo endif + endif if(me.eq.king) then @@ -250,20 +252,20 @@ cd write (*,*) me," After broadcast: file_exist",file_exist write (iout,'(a6,i4,a1,100i4)') "ndowna",il,":", & (ndowna(i,il),i=1,ndowna(0,il)) enddo + stdfp=dsqrt(2*Rb*t_bath/d_time) do i=1,ntyp stdfsc(i)=dsqrt(2*Rb*t_bath/d_time) enddo if (lang.gt.0 .and. .not.surfarea) then - do i=nnt,nct-1 - stdforcp(i)=stdfp*dsqrt(gamp) - enddo + do i=nnt,nct-1 + stdforcp(i)=stdfp*dsqrt(gamp) + enddo do i=nnt,nct if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i))) & *dsqrt(gamsc(iabs(itype(i)))) - enddo - endif - + enddo + endif ELSE IF (.not.(rest.and.file_exist)) THEN do il=1,remd_m(1) ifirst(il)=il @@ -319,7 +321,7 @@ cd print *,'ttt',me,remd_tlist,(remd_t(i),i=1,nrep) iset=i2set(me) if(me.eq.king.or..not.out1file) & write(iout,*) me,"iset=",iset,"t_bath=",t_bath - call flush(iout) +c call flush(iout) endif c stdfp=dsqrt(2*Rb*t_bath/d_time) @@ -721,7 +723,7 @@ ctime call flush(iout) write(iout,*) "MIN ii_write=",ii_write endif endif - call flush(iout) +c call flush(iout) endif if (synflag) then c Update the time safety limiy @@ -855,7 +857,7 @@ cd end time05=MPI_WTIME() if (me.eq.king .or. .not. out1file) then write(iout,*) 'REMD writing traj time=',time05-time04 - call flush(iout) +c call flush(iout) endif @@ -1089,12 +1091,12 @@ cd write(iout,*) "i_dir=",i_dir iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1) c 9/1/17 AL: Correction; otherwise the restraint energies are mis-assigned c on failed replica exchange attempt - econstr_temp_i=remd_ene(20,i) - econstr_temp_iex=remd_ene(20,iex) + econstr_temp_i=remd_ene(i_econstr,i) + econstr_temp_iex=remd_ene(i_econstr,iex) c 9/11/17 AL: Adaptive sampling (temperature dependent restraints potentials) if (adaptive) then - remd_ene(20,i)=remd_ene(n_ene+5,i) - remd_ene(20,iex)=remd_ene(n_ene+6,iex) + remd_ene(i_econstr,i)=remd_ene(n_ene+5,i) + remd_ene(i_econstr,iex)=remd_ene(n_ene+6,iex) endif elseif(i_dir.eq.2 .and. mset(i_iset+1).gt.0)then @@ -1103,10 +1105,10 @@ c 9/11/17 AL: Adaptive sampling (temperature dependent restraints potentials) 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 @@ -1115,14 +1117,14 @@ c 9/11/17 AL: Adaptive sampling (temperature dependent restraints potentials) 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) + econstr_temp_i=remd_ene(i_econstr,i) + econstr_temp_iex=remd_ene(i_econstr,iex) if (adaptive) then - remd_ene(20,i)=remd_ene(n_ene+7,i) - remd_ene(20,iex)=remd_ene(n_ene+8,iex) + remd_ene(i_econstr,i)=remd_ene(n_ene+7,i) + remd_ene(i_econstr,iex)=remd_ene(n_ene+8,iex) else - remd_ene(20,i)=remd_ene(n_ene+3,i) - remd_ene(20,iex)=remd_ene(n_ene+4,iex) + remd_ene(i_econstr,i)=remd_ene(n_ene+3,i) + remd_ene(i_econstr,iex)=remd_ene(n_ene+4,iex) endif else goto 444 @@ -1222,8 +1224,8 @@ 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 @@ -1259,7 +1261,7 @@ c------------------------------------- enddo endif - call flush(iout) +c call flush(iout) cd write (iout,'(a6,100i4)') "ifirst", cd & (ifirst(i),i=1,remd_m(1)) @@ -1305,7 +1307,6 @@ co & " rescaling weights with temperature",t_bath do i=1,ntyp stdfsc(i)=dsqrt(2*Rb*t_bath/d_time) enddo - c Compute the standard deviations of stochastic forces for Langevin dynamics c if the friction coefficients do not depend on surface area if (lang.gt.0 .and. .not.surfarea) then @@ -1317,11 +1318,11 @@ c if the friction coefficients do not depend on surface area & *dsqrt(gamsc(iabs(itype(i)))) enddo endif -cde write(iout,*) 'REMD after',me,t_bath +cde write(iout,*) 'REMD after',me,t_bath time08=MPI_WTIME() if (me.eq.king .or. .not. out1file) then write(iout,*) 'REMD exchange time=',time08-time00 - call flush(iout) +c call flush(iout) endif endif enddo