--- /dev/null
+ subroutine monte_carlo
+C Does Boltzmann and entropic sampling without energy minimization
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+#ifdef MPL
+ include 'COMMON.INFO'
+#endif
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ include 'COMMON.MCM'
+ include 'COMMON.MCE'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.THREAD'
+ include 'COMMON.NAMES'
+ logical accepted,not_done,over,ovrtim,error,lprint
+ integer MoveType,nbond,nbins
+ integer conf_comp
+ double precision RandOrPert
+ double precision varia(maxvar),elowest,elowest1,
+ & ehighest,ehighest1,eold
+ double precision przes(3),obr(3,3)
+ double precision varold(maxvar)
+ logical non_conv
+ integer moves1(-1:MaxMoveType+1,0:MaxProcs-1),
+ & moves_acc1(-1:MaxMoveType+1,0:MaxProcs-1)
+#ifdef MPL
+ double precision etot_temp,etot_all(0:MaxProcs)
+ external d_vadd,d_vmin,d_vmax
+ double precision entropy1(-max_ene:max_ene),
+ & nhist1(-max_ene:max_ene)
+ integer nbond_move1(maxres*(MaxProcs+1)),
+ & nbond_acc1(maxres*(MaxProcs+1)),itemp(2)
+#endif
+ double precision var_lowest(maxvar)
+ double precision energia(0:n_ene),energia_ave(0:n_ene)
+C
+ write(iout,'(a,i8,2x,a,f10.5)')
+ & 'pool_read_freq=',pool_read_freq,' pool_fraction=',pool_fraction
+ open (istat,file=statname)
+ WhatsUp=0
+ indminn=-max_ene
+ indmaxx=max_ene
+ facee=1.0D0/(maxacc*delte)
+C Number of bins in energy histogram
+ nbins=e_up/delte-1
+ write (iout,*) 'NBINS=',nbins
+ conste=dlog(facee)
+C Read entropy from previous simulations.
+ if (ent_read) then
+ read (ientin,*) indminn,indmaxx,emin,emax
+ print *,'indminn=',indminn,' indmaxx=',indmaxx,' emin=',emin,
+ & ' emax=',emax
+ do i=-max_ene,max_ene
+ entropy(i)=0.0D0
+ enddo
+ read (ientin,*) (ijunk,ejunk,entropy(i),i=indminn,indmaxx)
+ indmin=indminn
+ indmax=indmaxx
+ write (iout,*) 'indminn=',indminn,' indmaxx=',indmaxx,
+ & ' emin=',emin,' emax=',emax
+ write (iout,'(/a)') 'Initial entropy'
+ do i=indminn,indmaxx
+ write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i)
+ enddo
+ endif ! ent_read
+C Read the pool of conformations
+ call read_pool
+ elowest=1.0D+10
+ ehighest=-1.0D+10
+C----------------------------------------------------------------------------
+C Entropy-sampling simulations with continually updated entropy;
+C set NSWEEP=1 for Boltzmann sampling.
+C Loop thru simulations
+C----------------------------------------------------------------------------
+ DO ISWEEP=1,NSWEEP
+C
+C Initialize the IFINISH array.
+C
+#ifdef MPL
+ do i=1,nctasks
+ ifinish(i)=0
+ enddo
+#endif
+c---------------------------------------------------------------------------
+C Initialize counters.
+c---------------------------------------------------------------------------
+C Total number of generated confs.
+ ngen=0
+C Total number of moves. In general this won't be equal to the number of
+C attempted moves, because we may want to reject some "bad" confs just by
+C overlap check.
+ nmove=0
+C Total number of shift (nbond_move(1)), spike, crankshaft, three-bond,...
+C motions.
+ do i=1,nres
+ nbond_move(i)=0
+ nbond_acc(i)=0
+ enddo
+C Initialize total and accepted number of moves of various kind.
+ do i=-1,MaxMoveType
+ moves(i)=0
+ moves_acc(i)=0
+ enddo
+C Total number of energy evaluations.
+ neneval=0
+ nfun=0
+C----------------------------------------------------------------------------
+C Take a conformation from the pool
+C----------------------------------------------------------------------------
+ rewind(istat)
+ write (iout,*) 'emin=',emin,' emax=',emax
+ if (npool.gt.0) then
+ ii=iran_num(1,npool)
+ do i=1,nvar
+ varia(i)=xpool(i,ii)
+ enddo
+ write (iout,*) 'Took conformation',ii,' from the pool energy=',
+ & epool(ii)
+ call var_to_geom(nvar,varia)
+C Print internal coordinates of the initial conformation
+ call intout
+ else if (isweep.gt.1) then
+ if (eold.lt.emax) then
+ do i=1,nvar
+ varia(i)=varold(i)
+ enddo
+ else
+ do i=1,nvar
+ varia(i)=var_lowest(i)
+ enddo
+ endif
+ call var_to_geom(nvar,varia)
+ endif
+C----------------------------------------------------------------------------
+C Compute and print initial energies.
+C----------------------------------------------------------------------------
+ nsave=0
+ Kwita=0
+ WhatsUp=0
+ write (iout,'(/80(1h*)/a,i2/80(1h*)/)') 'MCE iteration #',isweep
+ write (iout,'(/80(1h*)/a)') 'Initial energies:'
+ call chainbuild
+ call geom_to_var(nvar,varia)
+ call etotal(energia(0))
+ etot = energia(0)
+ call enerprint(energia(0))
+ if (refstr) then
+ call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup,przes,
+ & obr,non_conv)
+ rms=dsqrt(rms)
+ call contact(.false.,ncont,icont,co)
+ frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
+ write (iout,'(a,f8.3,a,f8.3,a,f8.3)')
+ & 'RMS deviation from the reference structure:',rms,
+ & ' % of native contacts:',frac*100,' contact order',co
+ write (istat,'(i10,16(1pe14.5))') 0,
+ & (energia(print_order(i)),i=1,nprint_ene),
+ & etot,rms,frac,co
+ else
+ write (istat,'(i10,14(1pe14.5))') 0,
+ & (energia(print_order(i)),i=1,nprint_ene),etot
+ endif
+c close(istat)
+ neneval=neneval+1
+ if (.not. ent_read) then
+C Initialize the entropy array
+#ifdef MPL
+C Collect total energies from other processors.
+ etot_temp=etot
+ etot_all(0)=etot
+ call mp_gather(etot_temp,etot_all,8,MasterID,cgGroupID)
+ if (MyID.eq.MasterID) then
+C Get the lowest and the highest energy.
+ print *,'MASTER: etot_temp: ',(etot_all(i),i=0,nprocs-1),
+ & ' emin=',emin,' emax=',emax
+ emin=1.0D10
+ emax=-1.0D10
+ do i=0,nprocs
+ if (emin.gt.etot_all(i)) emin=etot_all(i)
+ if (emax.lt.etot_all(i)) emax=etot_all(i)
+ enddo
+ emax=emin+e_up
+ endif ! MyID.eq.MasterID
+ etot_all(1)=emin
+ etot_all(2)=emax
+ print *,'Processor',MyID,' calls MP_BCAST to send/recv etot_all'
+ call mp_bcast(etot_all(1),16,MasterID,cgGroupID)
+ print *,'Processor',MyID,' MP_BCAST to send/recv etot_all ended'
+ if (MyID.ne.MasterID) then
+ print *,'Processor:',MyID,etot_all(1),etot_all(2),
+ & etot_all(1),etot_all(2)
+ emin=etot_all(1)
+ emax=etot_all(2)
+ endif ! MyID.ne.MasterID
+ write (iout,*) 'After MP_GATHER etot_temp=',
+ & etot_temp,' emin=',emin
+#else
+ emin=etot
+ emax=emin+e_up
+ indminn=0
+ indmin=0
+#endif
+ IF (MULTICAN) THEN
+C Multicanonical sampling - start from Boltzmann distribution
+ do i=-max_ene,max_ene
+ entropy(i)=(emin+i*delte)*betbol
+ enddo
+ ELSE
+C Entropic sampling - start from uniform distribution of the density of states
+ do i=-max_ene,max_ene
+ entropy(i)=0.0D0
+ enddo
+ ENDIF ! MULTICAN
+ write (iout,'(/a)') 'Initial entropy'
+ do i=indminn,indmaxx
+ write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i)
+ enddo
+ if (isweep.eq.1) then
+ emax=emin+e_up
+ indminn=0
+ indmin=0
+ indmaxx=indminn+nbins
+ indmax=indmaxx
+ endif ! isweep.eq.1
+ endif ! .not. ent_read
+#ifdef MPL
+ call recv_stop_sig(Kwita)
+ if (whatsup.eq.1) then
+ call send_stop_sig(-2)
+ not_done=.false.
+ else if (whatsup.le.-2) then
+ not_done=.false.
+ else if (whatsup.eq.2) then
+ not_done=.false.
+ else
+ not_done=.true.
+ endif
+#else
+ not_done=.true.
+#endif
+ write (iout,'(/80(1h*)/20x,a/80(1h*))')
+ & 'Enter Monte Carlo procedure.'
+ close(igeom)
+ call briefout(0,etot)
+ do i=1,nvar
+ varold(i)=varia(i)
+ enddo
+ eold=etot
+ call entropia(eold,sold,indeold)
+C NACC is the counter for the accepted conformations of a given processor
+ nacc=0
+C NACC_TOT counts the total number of accepted conformations
+ nacc_tot=0
+C Main loop.
+c----------------------------------------------------------------------------
+C Zero out average energies
+ do i=0,n_ene
+ energia_ave(i)=0.0d0
+ enddo
+C Initialize energy histogram
+ do i=-max_ene,max_ene
+ nhist(i)=0.0D0
+ enddo ! i
+C Zero out iteration counter.
+ it=0
+ do j=1,nvar
+ varold(j)=varia(j)
+ enddo
+C Begin MC iteration loop.
+ do while (not_done)
+ it=it+1
+C Initialize local counter.
+ ntrial=0 ! # of generated non-overlapping confs.
+ noverlap=0 ! # of overlapping confs.
+ accepted=.false.
+ do while (.not. accepted .and. WhatsUp.eq.0 .and. Kwita.eq.0)
+ ntrial=ntrial+1
+C Retrieve the angles of previously accepted conformation
+ do j=1,nvar
+ varia(j)=varold(j)
+ enddo
+ call var_to_geom(nvar,varia)
+C Rebuild the chain.
+ call chainbuild
+ MoveType=0
+ nbond=0
+ lprint=.true.
+C Decide whether to take a conformation from the pool or generate/perturb one
+C randomly
+ from_pool=ran_number(0.0D0,1.0D0)
+ if (npool.gt.0 .and. from_pool.lt.pool_fraction) then
+C Throw a dice to choose the conformation from the pool
+ ii=iran_num(1,npool)
+ do i=1,nvar
+ varia(i)=xpool(i,ii)
+ enddo
+ call var_to_geom(nvar,varia)
+ call chainbuild
+cd call intout
+cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar)
+ if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it)
+ & write (iout,'(a,i3,a,f10.5)')
+ & 'Try conformation',ii,' from the pool energy=',epool(ii)
+ MoveType=-1
+ moves(-1)=moves(-1)+1
+ else
+C Decide whether to generate a random conformation or perturb the old one
+ RandOrPert=ran_number(0.0D0,1.0D0)
+ if (RandOrPert.gt.RanFract) then
+ if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it)
+ & write (iout,'(a)') 'Perturbation-generated conformation.'
+ call perturb(error,lprint,MoveType,nbond,0.1D0)
+ if (error) goto 20
+ if (MoveType.lt.1 .or. MoveType.gt.MaxMoveType) then
+ write (iout,'(/a,i7,a/)') 'Error - unknown MoveType=',
+ & MoveType,' returned from PERTURB.'
+ goto 20
+ endif
+ call chainbuild
+ else
+ MoveType=0
+ moves(0)=moves(0)+1
+ nstart_grow=iran_num(3,nres)
+ if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it)
+ & write (iout,'(2a,i3)') 'Random-generated conformation',
+ & ' - chain regrown from residue',nstart_grow
+ call gen_rand_conf(nstart_grow,*30)
+ endif
+ call geom_to_var(nvar,varia)
+ endif ! pool
+Cd write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar)
+ ngen=ngen+1
+ if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it)
+ & write (iout,'(a,i5,a,i10,a,i10)')
+ & 'Processor',MyId,' trial move',ntrial,' total generated:',ngen
+ if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it)
+ & write (*,'(a,i5,a,i10,a,i10)')
+ & 'Processor',MyId,' trial move',ntrial,' total generated:',ngen
+ call etotal(energia(0))
+ etot = energia(0)
+ neneval=neneval+1
+cd call enerprint(energia(0))
+cd write(iout,*)'it=',it,' etot=',etot
+ if (etot-elowest.gt.overlap_cut) then
+ if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it)
+ & write (iout,'(a,i5,a,1pe14.5)') 'Iteration',it,
+ & ' Overlap detected in the current conf.; energy is',etot
+ accepted=.false.
+ noverlap=noverlap+1
+ if (noverlap.gt.maxoverlap) then
+ write (iout,'(a)') 'Too many overlapping confs.'
+ goto 20
+ endif
+ else
+C--------------------------------------------------------------------------
+C... Acceptance test
+C--------------------------------------------------------------------------
+ accepted=.false.
+ if (WhatsUp.eq.0)
+ & call accept_mc(it,etot,eold,scur,sold,varia,varold,accepted)
+ if (accepted) then
+ nacc=nacc+1
+ nacc_tot=nacc_tot+1
+ if (elowest.gt.etot) then
+ elowest=etot
+ do i=1,nvar
+ var_lowest(i)=varia(i)
+ enddo
+ endif
+ if (ehighest.lt.etot) ehighest=etot
+ moves_acc(MoveType)=moves_acc(MoveType)+1
+ if (MoveType.eq.1) then
+ nbond_acc(nbond)=nbond_acc(nbond)+1
+ endif
+C Compare with reference structure.
+ if (refstr) then
+ call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),
+ & nsup,przes,obr,non_conv)
+ rms=dsqrt(rms)
+ call contact(.false.,ncont,icont,co)
+ frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
+ endif ! refstr
+C
+C Periodically save average energies and confs.
+C
+ do i=0,n_ene
+ energia_ave(i)=energia_ave(i)+energia(i)
+ enddo
+ moves(MaxMoveType+1)=nmove
+ moves_acc(MaxMoveType+1)=nacc
+ IF ((it/save_frequency)*save_frequency.eq.it) THEN
+ do i=0,n_ene
+ energia_ave(i)=energia_ave(i)/save_frequency
+ enddo
+ etot_ave=energia_ave(0)
+C#ifdef AIX
+C open (istat,file=statname,position='append')
+C#else
+C open (istat,file=statname,access='append')
+Cendif
+ if (print_mc.gt.0)
+ & write (iout,'(80(1h*)/20x,a,i20)')
+ & 'Iteration #',it
+ if (refstr .and. print_mc.gt.0) then
+ write (iout,'(a,f8.3,a,f8.3,a,f8.3)')
+ & 'RMS deviation from the reference structure:',rms,
+ & ' % of native contacts:',frac*100,' contact order:',co
+ endif
+ if (print_stat) then
+ if (refstr) then
+ write (istat,'(i10,10(1pe14.5))') it,
+ & (energia_ave(print_order(i)),i=1,nprint_ene),
+ & etot_ave,rms_ave,frac_ave
+ else
+ write (istat,'(i10,10(1pe14.5))') it,
+ & (energia_ave(print_order(i)),i=1,nprint_ene),
+ & etot_ave
+ endif
+ endif
+c close(istat)
+ if (print_mc.gt.0)
+ & call statprint(nacc,nfun,iretcode,etot,elowest)
+C Print internal coordinates.
+ if (print_int) call briefout(nacc,etot)
+ do i=0,n_ene
+ energia_ave(i)=0.0d0
+ enddo
+ ENDIF ! ( (it/save_frequency)*save_frequency.eq.it)
+C Update histogram
+ inde=icialosc((etot-emin)/delte)
+ nhist(inde)=nhist(inde)+1.0D0
+#ifdef MPL
+ if ( (it/message_frequency)*message_frequency.eq.it
+ & .and. (MyID.ne.MasterID) ) then
+ call recv_stop_sig(Kwita)
+ call send_MCM_info(message_frequency)
+ endif
+#endif
+C Store the accepted conf. and its energy.
+ eold=etot
+ sold=scur
+ do i=1,nvar
+ varold(i)=varia(i)
+ enddo
+#ifdef MPL
+ if (Kwita.eq.0) call recv_stop_sig(kwita)
+#endif
+ endif ! accepted
+ endif ! overlap
+#ifdef MPL
+ if (MyID.eq.MasterID .and.
+ & (it/message_frequency)*message_frequency.eq.it) then
+ call receive_MC_info
+ if (nacc_tot.ge.maxacc) accepted=.true.
+ endif
+#endif
+C if ((ntrial.gt.maxtrial_iter
+C & .or. (it/pool_read_freq)*pool_read_freq.eq.it)
+C & .and. npool.gt.0) then
+C Take a conformation from the pool
+C ii=iran_num(1,npool)
+C do i=1,nvar
+C varold(i)=xpool(i,ii)
+C enddo
+C if (ntrial.gt.maxtrial_iter)
+C & write (iout,*) 'Iteration',it,' max. # of trials exceeded.'
+C write (iout,*)
+C & 'Take conformation',ii,' from the pool energy=',epool(ii)
+C if (print_mc.gt.2)
+C & write (iout,'(10f8.3)') (rad2deg*varold(i),i=1,nvar)
+C ntrial=0
+C eold=epool(ii)
+C call entropia(eold,sold,indeold)
+C accepted=.true.
+C endif ! (ntrial.gt.maxtrial_iter .and. npool.gt.0)
+ 30 continue
+ enddo ! accepted
+#ifdef MPL
+ if (MyID.eq.MasterID .and.
+ & (it/message_frequency)*message_frequency.eq.it) then
+ call receive_MC_info
+ endif
+ if (Kwita.eq.0) call recv_stop_sig(kwita)
+#endif
+ if (ovrtim()) WhatsUp=-1
+cd write (iout,*) 'WhatsUp=',WhatsUp,' Kwita=',Kwita
+ not_done = (nacc_tot.lt.maxacc) .and. (WhatsUp.eq.0)
+ & .and. (Kwita.eq.0)
+cd write (iout,*) 'not_done=',not_done
+#ifdef MPL
+ if (Kwita.lt.0) then
+ print *,'Processor',MyID,
+ & ' has received STOP signal =',Kwita,' in EntSamp.'
+cd print *,'not_done=',not_done
+ if (Kwita.lt.-1) WhatsUp=Kwita
+ if (MyID.ne.MasterID) call send_MCM_info(-1)
+ else if (nacc_tot.ge.maxacc) then
+ print *,'Processor',MyID,' calls send_stop_sig,',
+ & ' because a sufficient # of confs. have been collected.'
+cd print *,'not_done=',not_done
+ call send_stop_sig(-1)
+ if (MyID.ne.MasterID) call send_MCM_info(-1)
+ else if (WhatsUp.eq.-1) then
+ print *,'Processor',MyID,
+ & ' calls send_stop_sig because of timeout.'
+cd print *,'not_done=',not_done
+ call send_stop_sig(-2)
+ if (MyID.ne.MasterID) call send_MCM_info(-1)
+ endif
+#endif
+ enddo ! not_done
+
+C-----------------------------------------------------------------
+C... Construct energy histogram & update entropy
+C-----------------------------------------------------------------
+ go to 21
+ 20 WhatsUp=-3
+#ifdef MPL
+ write (iout,*) 'Processor',MyID,
+ & ' is broadcasting ERROR-STOP signal.'
+ write (*,*) 'Processor',MyID,
+ & ' is broadcasting ERROR-STOP signal.'
+ call send_stop_sig(-3)
+ if (MyID.ne.MasterID) call send_MCM_info(-1)
+#endif
+ 21 continue
+ write (iout,'(/a)') 'Energy histogram'
+ do i=-100,100
+ write (iout,'(i5,2f20.5)') i,emin+i*delte,nhist(i)
+ enddo
+#ifdef MPL
+C Wait until every processor has sent complete MC info.
+ if (MyID.eq.MasterID) then
+ not_done=.true.
+ do while (not_done)
+C write (*,*) 'The IFINISH array:'
+C write (*,*) (ifinish(i),i=1,nctasks)
+ not_done=.false.
+ do i=2,nctasks
+ not_done=not_done.or.(ifinish(i).ge.0)
+ enddo
+ if (not_done) call receive_MC_info
+ enddo
+ endif
+C Make collective histogram from the work of all processors.
+ msglen=(2*max_ene+1)*8
+ print *,
+ & 'Processor',MyID,' calls MP_REDUCE to send/receive histograms',
+ & ' msglen=',msglen
+ call mp_reduce(nhist,nhist1,msglen,MasterID,d_vadd,
+ & cgGroupID)
+ print *,'Processor',MyID,' MP_REDUCE accomplished for histogr.'
+ do i=-max_ene,max_ene
+ nhist(i)=nhist1(i)
+ enddo
+C Collect min. and max. energy
+ print *,
+ &'Processor',MyID,' calls MP_REDUCE to send/receive energy borders'
+ call mp_reduce(elowest,elowest1,8,MasterID,d_vmin,cgGroupID)
+ call mp_reduce(ehighest,ehighest1,8,MasterID,d_vmax,cgGroupID)
+ print *,'Processor',MyID,' MP_REDUCE accomplished for energies.'
+ IF (MyID.eq.MasterID) THEN
+ elowest=elowest1
+ ehighest=ehighest1
+#endif
+ write (iout,'(a,i10)') '# of accepted confs:',nacc_tot
+ write (iout,'(a,f10.5,a,f10.5)') 'Lowest energy:',elowest,
+ & ' Highest energy',ehighest
+ indmin=icialosc((elowest-emin)/delte)
+ imdmax=icialosc((ehighest-emin)/delte)
+ if (indmin.lt.indminn) then
+ emax=emin+indmin*delte+e_up
+ indmaxx=indmin+nbins
+ indminn=indmin
+ endif
+ if (.not.ent_read) ent_read=.true.
+ write(iout,*)'indminn=',indminn,' indmaxx=',indmaxx
+C Update entropy (density of states)
+ do i=indmin,indmax
+ if (nhist(i).gt.0) then
+ entropy(i)=entropy(i)+dlog(nhist(i)+0.0D0)
+ endif
+ enddo
+ write (iout,'(/80(1h*)/a,i2/80(1h*)/)')
+ & 'End of macroiteration',isweep
+ write (iout,'(a,f10.5,a,f10.5)') 'Elowest=',elowest,
+ & ' Ehighest=',ehighest
+ write (iout,'(/a)') 'Energy histogram'
+ do i=indminn,indmaxx
+ write (iout,'(i5,2f20.5)') i,emin+i*delte,nhist(i)
+ enddo
+ write (iout,'(/a)') 'Entropy'
+ do i=indminn,indmaxx
+ write (iout,'(i5,2f20.5)') i,emin+i*delte,entropy(i)
+ enddo
+C-----------------------------------------------------------------
+C... End of energy histogram construction
+C-----------------------------------------------------------------
+#ifdef MPL
+ ELSE
+ if (.not. ent_read) ent_read=.true.
+ ENDIF ! MyID .eq. MaterID
+ if (MyID.eq.MasterID) then
+ itemp(1)=indminn
+ itemp(2)=indmaxx
+ endif
+ print *,'before mp_bcast processor',MyID,' indminn=',indminn,
+ & ' indmaxx=',indmaxx,' itemp=',itemp(1),itemp(2)
+ call mp_bcast(itemp(1),8,MasterID,cgGroupID)
+ call mp_bcast(emax,8,MasterID,cgGroupID)
+ print *,'after mp_bcast processor',MyID,' indminn=',indminn,
+ & ' indmaxx=',indmaxx,' itemp=',itemp(1),itemp(2)
+ if (MyID .ne. MasterID) then
+ indminn=itemp(1)
+ indmaxx=itemp(2)
+ endif
+ msglen=(indmaxx-indminn+1)*8
+ print *,'processor',MyID,' calling mp_bcast msglen=',msglen,
+ & ' indminn=',indminn,' indmaxx=',indmaxx,' isweep=',isweep
+ call mp_bcast(entropy(indminn),msglen,MasterID,cgGroupID)
+ IF(MyID.eq.MasterID .and. .not. ovrtim() .and. WhatsUp.ge.0)THEN
+ open (ientout,file=entname,status='unknown')
+ write (ientout,'(2i5,2e25.17)') indminn,indmaxx,emin,emax
+ do i=indminn,indmaxx
+ write (ientout,'(i5,f10.5,f20.15)') i,emin+i*delte,entropy(i)
+ enddo
+ close(ientout)
+ ELSE
+ write (iout,*) 'Received from master:'
+ write (iout,*) 'indminn=',indminn,' indmaxx=',indmaxx,
+ & ' emin=',emin,' emax=',emax
+ write (iout,'(/a)') 'Entropy'
+ do i=indminn,indmaxx
+ write (iout,'(i5,2f10.5)') i,emin+i*delte,entropy(i)
+ enddo
+ ENDIF ! MyID.eq.MasterID
+ print *,'Processor',MyID,' calls MP_GATHER'
+ call mp_gather(nbond_move,nbond_move1,4*Nbm,MasterID,
+ & cgGroupID)
+ call mp_gather(nbond_acc,nbond_acc1,4*Nbm,MasterID,
+ & cgGroupID)
+ print *,'Processor',MyID,' MP_GATHER call accomplished'
+ if (MyID.eq.MasterID) then
+
+ write (iout,'(/80(1h*)/20x,a)') 'Summary run statistics:'
+ call statprint(nacc_tot,nfun,iretcode,etot,elowest)
+ write (iout,'(a)')
+ & 'Statistics of multiple-bond motions. Total motions:'
+ write (iout,'(8i10)') (nbond_move(i),i=1,Nbm)
+ write (iout,'(a)') 'Accepted motions:'
+ write (iout,'(8i10)') (nbond_acc(i),i=1,Nbm)
+
+ write (iout,'(a)')
+ & 'Statistics of multi-bond moves of respective processors:'
+ do iproc=1,Nprocs-1
+ do i=1,Nbm
+ ind=iproc*nbm+i
+ nbond_move(i)=nbond_move(i)+nbond_move1(ind)
+ nbond_acc(i)=nbond_acc(i)+nbond_acc1(ind)
+ enddo
+ enddo
+ do iproc=0,NProcs-1
+ write (iout,*) 'Processor',iproc,' nbond_move:',
+ & (nbond_move1(iproc*nbm+i),i=1,Nbm),
+ & ' nbond_acc:',(nbond_acc1(iproc*nbm+i),i=1,Nbm)
+ enddo
+ endif
+ call mp_gather(moves,moves1,4*(MaxMoveType+3),MasterID,
+ & cgGroupID)
+ call mp_gather(moves_acc,moves_acc1,4*(MaxMoveType+3),
+ & MasterID,cgGroupID)
+ if (MyID.eq.MasterID) then
+ do iproc=1,Nprocs-1
+ do i=-1,MaxMoveType+1
+ moves(i)=moves(i)+moves1(i,iproc)
+ moves_acc(i)=moves_acc(i)+moves_acc1(i,iproc)
+ enddo
+ enddo
+ nmove=0
+ do i=0,MaxMoveType+1
+ nmove=nmove+moves(i)
+ enddo
+ do iproc=0,NProcs-1
+ write (iout,*) 'Processor',iproc,' moves',
+ & (moves1(i,iproc),i=0,MaxMoveType+1),
+ & ' moves_acc:',(moves_acc1(i,iproc),i=0,MaxMoveType+1)
+ enddo
+ endif
+#else
+ open (ientout,file=entname,status='unknown')
+ write (ientout,'(2i5,2e25.17)') indminn,indmaxx,emin,emax
+ do i=indminn,indmaxx
+ write (ientout,'(i5,f10.5,f20.15)') i,emin+i*delte,entropy(i)
+ enddo
+ close(ientout)
+#endif
+ write (iout,'(/80(1h*)/20x,a)') 'Summary run statistics:'
+ call statprint(nacc_tot,nfun,iretcode,etot,elowest)
+ write (iout,'(a)')
+ & 'Statistics of multiple-bond motions. Total motions:'
+ write (iout,'(8i10)') (nbond_move(i),i=1,Nbm)
+ write (iout,'(a)') 'Accepted motions:'
+ write (iout,'(8i10)') (nbond_acc(i),i=1,Nbm)
+ if (ovrtim() .or. WhatsUp.lt.0) return
+
+C---------------------------------------------------------------------------
+ ENDDO ! ISWEEP
+C---------------------------------------------------------------------------
+
+ runtime=tcpu()
+
+ if (isweep.eq.nsweep .and. it.ge.maxacc)
+ &write (iout,'(/80(1h*)/20x,a/80(1h*)/)') 'All iterations done.'
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine accept_mc(it,ecur,eold,scur,sold,x,xold,accepted)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.MCM'
+ include 'COMMON.MCE'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+#ifdef MPL
+ include 'COMMON.INFO'
+#endif
+ include 'COMMON.GEO'
+ double precision ecur,eold,xx,ran_number,bol
+ double precision x(maxvar),xold(maxvar)
+ logical accepted
+C Check if the conformation is similar.
+cd write (iout,*) 'Enter ACCEPTING'
+cd write (iout,*) 'Old PHI angles:'
+cd write (iout,*) (rad2deg*xold(i),i=1,nphi)
+cd write (iout,*) 'Current angles'
+cd write (iout,*) (rad2deg*x(i),i=1,nphi)
+cd ddif=dif_ang(nphi,x,xold)
+cd write (iout,*) 'Angle norm:',ddif
+cd write (iout,*) 'ecur=',ecur,' emax=',emax
+ if (ecur.gt.emax) then
+ accepted=.false.
+ if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it)
+ & write (iout,'(a)') 'Conformation rejected as too high in energy'
+ return
+ endif
+C Else evaluate the entropy of the conf and compare it with that of the previous
+C one.
+ call entropia(ecur,scur,indecur)
+cd print *,'Processor',MyID,' ecur=',ecur,' indecur=',indecur,
+cd & ' scur=',scur,' eold=',eold,' sold=',sold
+cd print *,'deix=',deix,' dent=',dent,' delte=',delte
+ if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it) then
+ write(iout,*)'it=',it,'ecur=',ecur,' indecur=',indecur,
+ & ' scur=',scur
+ write(iout,*)'eold=',eold,' sold=',sold
+ endif
+ if (scur.le.sold) then
+ accepted=.true.
+ else
+C Else carry out acceptance test
+ xx=ran_number(0.0D0,1.0D0)
+ xxh=scur-sold
+ if (xxh.gt.50.0D0) then
+ bol=0.0D0
+ else
+ bol=exp(-xxh)
+ endif
+ if (bol.gt.xx) then
+ accepted=.true.
+ if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it)
+ & write (iout,'(a)') 'Conformation accepted.'
+ else
+ accepted=.false.
+ if (print_mc.gt.0 .and. (it/print_freq)*print_freq.eq.it)
+ & write (iout,'(a)') 'Conformation rejected.'
+ endif
+ endif
+ return
+ end
+c--------------------------------------------------------------------------
+ integer function icialosc(x)
+ double precision x
+ if (x.lt.0.0D0) then
+ icialosc=dint(x)-1
+ else
+ icialosc=dint(x)
+ endif
+ return
+ end
+c--------------------------------------------------------------------------
+ subroutine entropia(ecur,scur,indecur)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.MCM'
+ include 'COMMON.MCE'
+ include 'COMMON.IOUNITS'
+ double precision ecur,scur
+ integer indecur
+ indecur=icialosc((ecur-emin)/delte)
+ if (iabs(indecur).gt.max_ene) then
+ if ((it/print_freq)*it.eq.it) write (iout,'(a,2i5)')
+ & 'Accepting: Index out of range:',indecur
+ scur=1000.0D0
+ else if (indecur.ge.indmaxx) then
+ scur=entropy(indecur)
+ if (print_mc.gt.0 .and. (it/print_freq)*it.eq.it)
+ & write (iout,*)'Energy boundary reached',
+ & indmaxx,indecur,entropy(indecur)
+ else
+ deix=ecur-(emin+indecur*delte)
+ dent=entropy(indecur+1)-entropy(indecur)
+ scur=entropy(indecur)+(dent/delte)*deix
+ endif
+ return
+ end
projects / unres.git / blobdiff