| 1 | c**************************************************************
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| 2 | c
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| 3 | c This file contains the subroutines: partem_p
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| 4 | C USE WITH main_p, NOT WITH main!!!!!!
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| 5 | c
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| 6 | c Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| 7 | c Shura Hayryan, Chin-Ku
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| 8 | c Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 9 | c Jan H. Meinke, Sandipan Mohanty
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| 10 | c
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| 11 | c **************************************************************
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| 12 |
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| 13 | subroutine partem_p(num_rep, nequi, nswp, nmes, nsave, newsta,
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| 14 | & switch, rep_id, partem_comm)
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| 15 | C
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| 16 | C PURPOSE: SIMULATION OF PROTEINS BY PARALLEL TEMPERING ALGORITHM
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| 17 | C ON PARALLEL COMPUTERS USING MPI
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| 18 | C
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| 19 | C switch: Choses the starting configuration:
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| 20 | C -1 - stretched configuration
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| 21 | C 0 - don't change anything
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| 22 | C 1 - random start configuration
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| 23 | C
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| 24 | c CALLS: addang,contacts,energy,hbond,helix,iendst,metropolis,
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| 25 | c outvar,(rand),rgyr
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| 26 | C
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| 27 | include 'INCL.H'
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| 28 | include 'INCP.H'
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| 29 | include 'mpif.h'
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| 30 |
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| 31 | logical newsta
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| 32 | integer switch, partem_comm, rep_id, nsave
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| 33 | c external rand
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| 34 | external can_weight
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| 35 |
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| 36 | C nequi: number of Monte Carlo sweeps for thermalization
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| 37 | C nswp: number of Monte Carlo sweeps
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| 38 | C nmes: number of Monte Carlo sweeps between measurments
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| 39 | C newsta: .true. for new simulations, .false. for re-start
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| 40 |
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| 41 | dimension eavm(MAX_PROC),sph(MAX_PROC),intem(MAX_PROC),
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| 42 | & inode(MAX_PROC), geavm(MAX_PROC), gsph(MAX_PROC)
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| 43 | double precision pbe(MAX_PROC),yol(MAX_PROC),acy(MAX_PROC),
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| 44 | & acy1(MAX_PROC),acx1(MAX_PROC),
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| 45 | & rgyrp(MAX_PROC),rmsdp(MAX_PROC), eol0,rgyp,acz0
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| 46 |
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| 47 | double precision e_min, e_minp(MAX_PROC), e_minpt(MAX_PROC)
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| 48 | integer h_max, h_maxp(MAX_PROC)
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| 49 | c Order of replica exchange
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| 50 | integer odd
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| 51 | ! Counter to keep random number generators in sync
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| 52 | integer randomCount
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| 53 |
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| 54 | c Collect partial energies. Only the root writes to disk. We have to
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| 55 | c collect the information from the different replicas and provide
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| 56 | c arrays to store them.
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| 57 | c eyslr storage array for solvent energy
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| 58 | c eyelp - " - coulomb energy
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| 59 | c eyvwp - " - van-der-Waals energy
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| 60 | c eyhbp - " - hydrogen bonding energy
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| 61 | c eysmi - " - intermolecular interaction energy
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| 62 | c eyabp - " - Abagyan correction term
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| 63 | double precision eyslr(MAX_PROC)
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| 64 | double precision eyelp(MAX_PROC),eyvwp(MAX_PROC),eyhbp(MAX_PROC),
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| 65 | & eyvrp(MAX_PROC),eysmip(MAX_PROC), eyabp(MAX_PROC)
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| 66 | c Collect information about accessible surface and van-der-Waals volume
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| 67 | c asap storage array for solvent accessible surface
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| 68 | c vdvolp storage array for van-der-Waals volume
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| 69 | double precision asap(MAX_PROC), vdvolp(MAX_PROC)
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| 70 |
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| 71 | integer nhelp(MAX_PROC),nbetp(MAX_PROC), mhbp(MAX_PROC),
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| 72 | & ncnatp(MAX_PROC),nctotp(MAX_PROC)
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| 73 | integer imhbp(MAX_PROC)
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| 74 | character*80 filebase, fileNameMP, tbase0,tbase1
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| 75 | c frame frame number for writing configurations
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| 76 | c trackID configuration that should be tracked and written out
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| 77 | c dir direction in random walk
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| 78 | c -1 - visited highest temperature last
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| 79 | c 1 - visited lowest temperature last
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| 80 | c 0 - haven't visited the boundaries yet.
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| 81 | c dirp storage array for directions.
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| 82 | integer frame, trackID, dir
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| 83 | integer dirp(MAX_PROC)
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| 84 |
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| 85 | frame = ifrrm
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| 86 | trackID = 1
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| 87 | odd = 1
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| 88 | write (*,*) 'Starting parallel tempering.'
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| 89 | write (*,*) 'parameters, ',switch,newsta,nmes,nswp,nmes,
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| 90 | & rep_id, num_rep, partem_comm, myrank
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| 91 | call flush(6)
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| 92 | C
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| 93 | c
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| 94 | C File with temperatures
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| 95 | open(11,file='temperatures',status='old')
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| 96 | C File with reference conformation
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| 97 | tbase0='trj_00000'
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| 98 | open(18,file=fileNameMP(tbase0,5,9,rep_id),status='unknown')
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| 99 | if (rep_id.eq.0.and.myrank.eq.0) then
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| 100 | c File with time series of simulation
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| 101 | open(14,file='ts.d',status='unknown')
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| 102 | c Track weights
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| 103 | c open(16, file='weights.dat', status='unknown')
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| 104 | endif
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| 105 |
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| 106 | C READ IN TEMPERATURES
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| 107 | do i=1,num_rep
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| 108 | read(11,*) j,temp
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| 109 | pbe(j) = 1.0d0/( temp * 1.98773d-3 )
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| 110 | end do
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| 111 | close(11)
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| 112 |
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| 113 | c nresi: number of residues
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| 114 | nresi=irsml2(1)-irsml1(1)+1
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| 115 | C
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| 116 | C Initialize variables
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| 117 | do i=1,num_rep
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| 118 | acx1(i) = 0.0d0
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| 119 | acy(i) = 0.0d0
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| 120 | eavm(i) = 0.0d0
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| 121 | sph(i) = 0.0d0
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| 122 | geavm(i) =0.0d0
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| 123 | gsph(i) = 0.0d0
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| 124 | e_minp(i) = 1.0d15
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| 125 | h_maxp(i) = 0
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| 126 | dirp(i) = 0
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| 127 | end do
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| 128 | dirp(1) = 1
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| 129 | dirp(num_rep) = -1
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| 130 | e_min = 1.0d15
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| 131 | h_max = 0
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| 132 | dir = dirp(rep_id + 1)
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| 133 |
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| 134 | c _________________________________ Initialize Variables
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| 135 | if(newsta) then
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| 136 | iold=0
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| 137 | do i=1,num_rep
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| 138 | inode(i) = i
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| 139 | intem(i) = i
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| 140 | end do
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| 141 | c _________________________________ initialize starting configuration
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| 142 | if (switch.ne.0) then
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| 143 | do i=1,nvr
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| 144 | iv=idvr(i) ! provides index of non-fixed variable
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| 145 | if (switch.gt.0) then
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| 146 | dv=axvr(i)*(grnd()-0.5)
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| 147 | vr=addang(pi,dv)
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| 148 | else
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| 149 | vr = pi
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| 150 | endif
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| 151 | vlvr(iv)=vr
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| 152 | enddo
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| 153 | endif
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| 154 | else
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| 155 | if(rep_id.eq.0.and.myrank.eq.0) then
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| 156 | open(13,file='par_R.in', status='unknown')
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| 157 | read(13,*) iold
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| 158 | do i=1,num_rep
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| 159 | read(13,*) j,inode(i),intem(i),yol(i),e_minp(i),h_maxp(i)
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| 160 | write (*,*) "par_R.in:",i,j
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| 161 | end do
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| 162 | jold=(iold/nmes)*num_rep
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| 163 | rewind 14
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| 164 | do i=1,jold
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| 165 | read(14,*) idum1,idum2,idum3,dummy, dir
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| 166 | & ,dummy, dummy, dummy, dummy, dummy
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| 167 | & ,dummy, dummy, dummy, dummy
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| 168 | & ,dummy, idum1, idum2, idum3
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| 169 | & ,idum1, idum2, idum3, e_min
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| 170 | & ,dummy, dummy
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| 171 | write (*,*) i
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| 172 | call flush(6)
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| 173 | end do
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| 174 | close(13)
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| 175 | end if
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| 176 | CALL MPI_BCAST(IOLD,1,MPI_INTEGER,0,MPI_COMM_WORLD,IERR)
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| 177 | CALL MPI_BCAST(INTEM,num_rep,MPI_INTEGER,0,MPI_COMM_WORLD,IERR)
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| 178 | CALL MPI_BCAST(INODE,num_rep,MPI_INTEGER,0,MPI_COMM_WORLD,IERR)
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| 179 | CALL MPI_BCAST(YOL,num_rep,MPI_DOUBLE_PRECISION,0,
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| 180 | # MPI_COMM_WORLD,IERR)
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| 181 | CALL MPI_BCAST(E_MINP, num_rep, MPI_DOUBLE_PRECISION, 0,
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| 182 | # MPI_COMM_WORLD, IERR)
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| 183 | CALL MPI_BCAST(h_maxp,num_rep,MPI_INTEGER,0,MPI_COMM_WORLD,
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| 184 | $ IERR)
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| 185 | end if
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| 186 |
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| 187 | BETA = pbe(inode(rep_id+1))
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| 188 | e_min = e_minp(inode(rep_id+1))
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| 189 | h_max = h_maxp(inode(rep_id+1))
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| 190 | write (*,*) "E_min=",e_min," for ", intem(rep_id + 1)
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| 191 | eol=energy()
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| 192 | if(.not.newsta.and.abs(yol(rep_id + 1) - eol).gt.0.1) then
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| 193 | write(*,*) rep_id, ' Warning: yol(rep_id).ne.eol:'
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| 194 | write(*,*) rep_id, yol(rep_id + 1), eol
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| 195 | endif
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| 196 | C Start of simulation
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| 197 | write (*,*) '[',rep_id, myrank, beta, partem_comm,
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| 198 | & '] Energy before equilibration:', eol
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| 199 | c =====================Equilibration by canonical Metropolis
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| 200 | do nsw=1,nequi
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| 201 | call metropolis(eol,acz,can_weight)
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| 202 | end do
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| 203 | CALL MPI_BARRIER(MPI_COMM_WORLD,IERR)
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| 204 | write (*,*) '[',rep_id,'] Energy after equilibration:', eol
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| 205 | call flush(6)
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| 206 | C
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| 207 | C======================Multiple Markov Chains
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| 208 | acz = 0
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| 209 | do nsw=1,nswp
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| 210 | c------------First ordinary Metropolis
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| 211 | call metropolis(eol,acz,can_weight)
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| 212 | iold = iold + 1
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| 213 | eol0 = eol
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| 214 | if (myrank.eq.0.and.rep_id.eq.0) then
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| 215 | write (*,*) "Finished sweep", nsw
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| 216 | call flush(6)
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| 217 | endif
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| 218 | if(mod(iold,nmes).eq.0) then
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| 219 | if ((rep_id + 1).eq.trackID.and.myrank.eq.0) then
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| 220 | frame = iold /nmes
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| 221 | filebase = "frame_00000.pdb"
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| 222 | call outpdb(0, fileNameMP(filebase, 7, 11, frame))
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| 223 | endif
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| 224 | acz0 = acz
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| 225 | c Evaluate RMSD
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| 226 | nml = 1
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| 227 | rmsv = rmsdfun(nml,irsml1(nml),irsml2(nml),ixatp,xatp,yatp, &
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| 228 | & zatp,0)
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| 229 | c print *,myrank,'received RMSD,energy ',rmsv,eyab,beta
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| 230 | C Measure global radius of gyration
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| 231 | call rgyr(0,rgy,ee)
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| 232 | rgyp = rgy
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| 233 | C Measure Helicity and Sheetness
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| 234 | call helix(nhel,mhel,nbet,mbet)
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| 235 | C Measure Number of hydrogen bonds
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| 236 | mhb = 0
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| 237 | do i = 1, ntlml
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| 238 | call hbond(i,tmhb,-1)
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| 239 | mhb = mhb + 1
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| 240 | enddo
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| 241 | call interhbond(imhb)
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| 242 | C Measure total number of contacts (NCTOT) and number of
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| 243 | C native contacts (NCNAT)
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| 244 | call contacts(nctot,ncnat,dham)
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| 245 | c Add tracking of lowest energy configuration
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| 246 | if (eol.lt.e_min) then
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| 247 | c Write out configuration
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| 248 | i=rep_id+1
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| 249 | j=inode(i)
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| 250 | e_min = eol
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| 251 | filebase = "c_emin_0000.pdb"
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| 252 | call outpdb(0, fileNameMP(filebase, 8, 11, j))
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| 253 | filebase = "c_emin_0000.var"
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| 254 | call outvar(0, fileNameMP(filebase, 8, 11, j))
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| 255 | filebase = "c_emin_0000.dat"
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| 256 | open(15, file=fileNameMP(filebase, 8, 11, j),
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| 257 | & status="unknown")
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| 258 | ! write(15,'(i8,2i4,f6.2,2f8.2,5i8)') iold,i,j,pbe(i),
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| 259 | write(15,*) iold,i,j,pbe(i),
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| 260 | & eol, eyab, eysl, eyel, eyvw, eyhb, eyvr, eysmi,asa,
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| 261 | & vdvol, rgy, nhel, nbet, mhb, imhb, nctot,ncnat
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| 262 | close(15)
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| 263 | endif
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| 264 | c Add tracking of configuration with larges hydrogen contents.
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| 265 | if ((mhb + imhb).gt.h_max) then
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| 266 | c Write out configuration
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| 267 | i = rep_id + 1
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| 268 | j = inode(i)
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| 269 | h_max = mhb + imhb
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| 270 | filebase = "c_hmax_0000.pdb"
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| 271 | call outpdb(0,fileNameMP(filebase,8,11,j))
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| 272 | filebase = "c_hmax_0000.var"
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| 273 | call outvar(0,fileNameMP(filebase,8,11,j))
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| 274 | filebase = "c_hmax_0000.dat"
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| 275 | open(15, file=fileNameMP(filebase, 8, 11, j),
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| 276 | & status="unknown")
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| 277 | ! write(15,'(i8,2i4,f6.2,2f8.2,5i8)') iold,i,j,pbe(i),
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| 278 | write(15,*) iold,i,j,pbe(i),
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| 279 | & eol, eyab, eysl, eyel, eyvw, eyhb, eyvr, eysmi,asa,
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| 280 | & vdvol, rgy, nhel, nbet, mhb, imhb, nctot,ncnat
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| 281 | close(15)
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| 282 | endif
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| 283 |
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| 284 | C
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| 285 | C--------------------Gather measurement data
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| 286 | ! I only use the master node of each replica for data collection. The
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| 287 | ! variable partem_comm provides the appropriate communicator.
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| 288 | if (partem_comm.ne.MPI_COMM_NULL) then
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| 289 | CALL MPI_GATHER(rmsv,1,MPI_DOUBLE_PRECISION,rmsdp,1,
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| 290 | # MPI_DOUBLE_PRECISION, 0,partem_comm,IERR)
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| 291 | CALL MPI_GATHER(eyab,1,MPI_DOUBLE_PRECISION,eyabp,1,
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| 292 | # MPI_DOUBLE_PRECISION, 0,partem_comm,IERR)
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| 293 | CALL MPI_GATHER(RGYP,1,MPI_DOUBLE_PRECISION,RGYRP,1,
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| 294 | # MPI_DOUBLE_PRECISION, 0,partem_comm,IERR)
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| 295 | CALL MPI_GATHER(NHEL,1,MPI_INTEGER,NHELP,1,MPI_INTEGER,
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| 296 | & 0,partem_comm,IERR)
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| 297 | CALL MPI_GATHER(NBET,1,MPI_INTEGER,NBETP,1,MPI_INTEGER,
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| 298 | & 0,partem_comm,IERR)
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| 299 | CALL MPI_GATHER(MHB,1,MPI_INTEGER,MHBP,1,MPI_INTEGER,
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| 300 | & 0,partem_comm,IERR)
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| 301 | CALL MPI_GATHER(iMHB,1,MPI_INTEGER,iMHBP,1,MPI_INTEGER,
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| 302 | & 0,partem_comm,IERR)
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| 303 | CALL MPI_GATHER(NCTOT,1,MPI_INTEGER,NCTOTP,1,MPI_INTEGER,
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| 304 | & 0,partem_comm,IERR)
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| 305 | CALL MPI_GATHER(NCNAT,1,MPI_INTEGER,NCNATP,1,MPI_INTEGER,
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| 306 | & 0,partem_comm,IERR)
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| 307 | CALL MPI_GATHER(dir,1,MPI_INTEGER,dirp,1,MPI_INTEGER,
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| 308 | & 0,partem_comm,IERR)
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| 309 | CALL MPI_GATHER(acz0,1,MPI_DOUBLE_PRECISION,acy1,1,
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| 310 | & MPI_DOUBLE_PRECISION,0,partem_comm,IERR)
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| 311 | CALL MPI_GATHER(e_min,1,MPI_DOUBLE_PRECISION,e_minp,1,
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| 312 | & MPI_DOUBLE_PRECISION,0, partem_comm,IERR)
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| 313 | CALL MPI_GATHER(EOL0,1,MPI_DOUBLE_PRECISION,YOL,1,
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| 314 | & MPI_DOUBLE_PRECISION,0,partem_comm,IERR)
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| 315 | CALL MPI_GATHER(eysl,1,MPI_DOUBLE_PRECISION,eyslr,1,
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| 316 | & MPI_DOUBLE_PRECISION,0,partem_comm,IERR)
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| 317 | CALL MPI_GATHER(eyel,1,MPI_DOUBLE_PRECISION,eyelp,1,
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| 318 | & MPI_DOUBLE_PRECISION,0,partem_comm,IERR)
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| 319 | CALL MPI_GATHER(eyvw,1,MPI_DOUBLE_PRECISION,eyvwp,1,
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| 320 | & MPI_DOUBLE_PRECISION,0,partem_comm,IERR)
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| 321 | CALL MPI_GATHER(eyhb,1,MPI_DOUBLE_PRECISION,eyhbp,1,
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| 322 | & MPI_DOUBLE_PRECISION,0,partem_comm,IERR)
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| 323 | CALL MPI_GATHER(eyvr,1,MPI_DOUBLE_PRECISION,eyvrp,1,
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| 324 | & MPI_DOUBLE_PRECISION,0,partem_comm,IERR)
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| 325 | CALL MPI_GATHER(eysmi,1,MPI_DOUBLE_PRECISION,eysmip,1,
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| 326 | & MPI_DOUBLE_PRECISION,0,partem_comm,IERR)
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| 327 | CALL MPI_GATHER(asa,1,MPI_DOUBLE_PRECISION,asap,1,
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| 328 | & MPI_DOUBLE_PRECISION,0,partem_comm,IERR)
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| 329 | CALL MPI_GATHER(vdvol,1,MPI_DOUBLE_PRECISION,vdvolp,1,
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| 330 | & MPI_DOUBLE_PRECISION,0,partem_comm,IERR)
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| 331 |
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| 332 | ! CALL MPI_GATHER(EOL0,1,MPI_DOUBLE_PRECISION,YOL,1,MPI_DOUBLE_PRECISION,
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| 333 | ! & 0,MPI_COMM_WORLD,IERR)
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| 334 | ! CALL MPI_GATHER(E_MIN, 1, MPI_DOUBLE_PRECISION, E_MINP, MPI_DOUBLE_PRECISION,
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| 335 | ! & 0,MPI_COMM_WORLD, IERR)
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| 336 |
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| 337 | c Write trajectory
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| 338 | write (18,*) '@@@',iold,inode(rep_id+1)
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| 339 | call outvbs(0,18)
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| 340 | write (18,*) '###'
|
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| 341 | ! call flush(18)
|
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| 342 | c Write current configuration
|
|---|
| 343 | if ((mod(iold, nsave).eq.0)) then
|
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| 344 | filebase = "conf_0000.var"
|
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| 345 | call outvar(0, fileNameMP(filebase, 6, 9, rep_id+1))
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| 346 | endif
|
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| 347 | endif
|
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| 348 |
|
|---|
| 349 | if(rep_id.eq.0.and.myrank.eq.0) then
|
|---|
| 350 | randomCount = 0
|
|---|
| 351 | c Update acceptance, temperature wise average of E and E^2 used to calculate
|
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| 352 | c specific heat.
|
|---|
| 353 | do i=1,num_rep
|
|---|
| 354 | j=intem(i)
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| 355 | acy(i)=0.0
|
|---|
| 356 | c Above: contents of acy1 are added to acy(i) a few lines down.
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| 357 | c acy1(intem(i)) contains information received from the node at temperature
|
|---|
| 358 | c i, on how many updates have been accepted in node intem(i). Since acz
|
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| 359 | c is not reset to 0 every cycle, acy(i) must be set to 0 here. Else, there
|
|---|
| 360 | c will be serious double counting and the values of acceptance printed
|
|---|
| 361 | c will be simply wrong.
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|---|
| 362 | e_minpt(i)=e_minp(intem(i))
|
|---|
| 363 | end do
|
|---|
| 364 | do i=1, num_rep
|
|---|
| 365 | e_minp(i) = e_minpt(i)
|
|---|
| 366 | j=intem(i)
|
|---|
| 367 | acy(i)=acy(i)+acy1(j)
|
|---|
| 368 | eavm(i)= eavm(i)+yol(j)
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|---|
| 369 | sph(i) = sph(i)+yol(j)*yol(j)
|
|---|
| 370 | enddo
|
|---|
| 371 |
|
|---|
| 372 |
|
|---|
| 373 | C Write measurements to the time series file ts.d
|
|---|
| 374 | do i=1,num_rep
|
|---|
| 375 | j=intem(i)
|
|---|
| 376 | write(14,*) iold,i,j,pbe(i), dirp(j),
|
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| 377 | & yol(j),eyslr(j), eyelp(j), eyvwp(j), eyhbp(j),
|
|---|
| 378 | & eyvrp(j),eysmip(j), asap(j), vdvolp(j),
|
|---|
| 379 | & rgyrp(j),nhelp(j),nbetp(j),mhbp(j),
|
|---|
| 380 | & imhbp(j), nctotp(j),ncnatp(j), e_minp(i),
|
|---|
| 381 | & eyabp(j),rmsdp(j)
|
|---|
| 382 | ! call flush(14)
|
|---|
| 383 | end do
|
|---|
| 384 | c Write the current parallel tempering information into par_R.in
|
|---|
| 385 | ! timeLeft = llwrem(2) ! Time left till hard limit
|
|---|
| 386 | ! if ((mod(iold, nsave).eq.0).or.(timeLeft.lt.minTimeLeft)
|
|---|
| 387 | if ((mod(iold, nsave).eq.0))
|
|---|
| 388 | & then
|
|---|
| 389 | open(13,file='par_R.in', status='unknown')
|
|---|
| 390 | write(13,*) iold
|
|---|
| 391 | do i=1,num_rep
|
|---|
| 392 | write(13,*) i,inode(i),intem(i),yol(i),e_minp(i),
|
|---|
| 393 | & h_maxp(i)
|
|---|
| 394 | end do
|
|---|
| 395 | C -------------------------- Various statistics of current run
|
|---|
| 396 | c swp=nswp-nequi
|
|---|
| 397 | swp=nsw
|
|---|
| 398 | write(13,*) 'Acceptance rate for change of chains:'
|
|---|
| 399 | do k1=1,num_rep
|
|---|
| 400 | temp=1.0d0/pbe(k1)/0.00198773
|
|---|
| 401 | write(13,*) temp, acx1(k1)*2.0d0*nmes/swp
|
|---|
| 402 | c Above: it's the acceptance rate of exchange of replicas. Since a
|
|---|
| 403 | c replica exchange is attempted only once every nmes sweeps, the
|
|---|
| 404 | c rate should be normalized with (nmes/swp).
|
|---|
| 405 | end do
|
|---|
| 406 | write(13,*)
|
|---|
| 407 | do k1=1,num_rep
|
|---|
| 408 | k = intem(k1)
|
|---|
| 409 | temp=1.0d0/pbe(k1)/0.00198773
|
|---|
| 410 | beta = pbe(k1)
|
|---|
| 411 | geavm(k1) = nmes*eavm(k1)/swp
|
|---|
| 412 | gsph(k1) = (nmes*sph(k1)/swp-geavm(k1)**2)
|
|---|
| 413 | # *beta*beta/nresi
|
|---|
| 414 | write(13,'(a,2f9.2,i4,f12.3)')
|
|---|
| 415 | & 'Temperature, Node,local acceptance rate:',
|
|---|
| 416 | & beta,temp,k,acy(k1)/dble(nsw*nvr)
|
|---|
| 417 | c Above: Changed (nswp-nequi) in the denominator of acceptance as
|
|---|
| 418 | c acceptance values are initialized to 0 after equilibration cycles are
|
|---|
| 419 | c finished. Note also that since this is being written in the middle of
|
|---|
| 420 | c the simulation, it is normalized to nsw instead of nswp.
|
|---|
| 421 | write(13,'(a,3f12.2)')
|
|---|
| 422 | & 'Last Energy, Average Energy, Spec. Heat:',
|
|---|
| 423 | & yol(k),geavm(k1),gsph(k1)
|
|---|
| 424 | write(13,*)
|
|---|
| 425 | end do
|
|---|
| 426 | close(13)
|
|---|
| 427 | ! Finally, flush the time series and trajectory files to ensure that we can do
|
|---|
| 428 | ! a proper restart.
|
|---|
| 429 | call flush(14)
|
|---|
| 430 | call flush(18)
|
|---|
| 431 | end if
|
|---|
| 432 |
|
|---|
| 433 | C--------------------Parallel Tempering update
|
|---|
| 434 | c Swap with right neighbor (odd, even)
|
|---|
| 435 | if(odd.eq.1) then
|
|---|
| 436 | nu=1
|
|---|
| 437 | no1 = num_rep-1
|
|---|
| 438 | c Swap with left neighbor (even, odd)
|
|---|
| 439 | else
|
|---|
| 440 | nu = 2
|
|---|
| 441 | no1 = num_rep
|
|---|
| 442 | end if
|
|---|
| 443 | do i=nu,no1,2
|
|---|
| 444 | j=i+1
|
|---|
| 445 | c Periodic bc for swaps
|
|---|
| 446 | if(i.eq.num_rep) j=1
|
|---|
| 447 | in=intem(i)
|
|---|
| 448 | jn=intem(j)
|
|---|
| 449 | wij=exp(-pbe(i)*yol(jn)-pbe(j)*yol(in)
|
|---|
| 450 | & +pbe(i)*yol(in)+pbe(j)*yol(jn))
|
|---|
| 451 | c The random number generator is getting out of sync here, because
|
|---|
| 452 | c the swap is only done on node 0!
|
|---|
| 453 | ! Keep track of number of random numbers used.
|
|---|
| 454 | rd=grnd()
|
|---|
| 455 | randomCount = randomCount + 1
|
|---|
| 456 | c write (16,*) '>', iold, i,j
|
|---|
| 457 | c & ,pbe(i),yol(in), pbe(j), yol(jn), wij, rd
|
|---|
| 458 | if(wij.ge.rd) then
|
|---|
| 459 | c Next line: Replica exchange only happens after equilibration,
|
|---|
| 460 | c which takes place outside this loop over nsw. So, I think nsw.gt.nequi
|
|---|
| 461 | c is irrelevant for the calculation of acceptance of replica exchanges.
|
|---|
| 462 | c /Sandipan
|
|---|
| 463 | c if(nsw.gt.nequi)
|
|---|
| 464 | acx1(i) = acx1(i)+1
|
|---|
| 465 | intem(i) = jn
|
|---|
| 466 | intem(j) = in
|
|---|
| 467 | inode(in)= j
|
|---|
| 468 | inode(jn)= i
|
|---|
| 469 | end if
|
|---|
| 470 | end do
|
|---|
| 471 | c ---------------- End Loop over nodes which creates a new temperature
|
|---|
| 472 | c map for all nodes, at the node with rank 0.
|
|---|
| 473 | c
|
|---|
| 474 | odd = 1 - odd
|
|---|
| 475 | end if
|
|---|
| 476 | c End of "if (myrank.eq.0) ...". The block above includes PT update and
|
|---|
| 477 | c writing of observables into the time series file etc.
|
|---|
| 478 |
|
|---|
| 479 | c Below: Communicate new temperature-node map to all nodes
|
|---|
| 480 | CALL MPI_BCAST(INTEM,num_rep,MPI_INTEGER,0,MPI_COMM_WORLD,
|
|---|
| 481 | & IERR)
|
|---|
| 482 | CALL MPI_BCAST(INODE,num_rep,MPI_INTEGER,0,MPI_COMM_WORLD,
|
|---|
| 483 | & IERR)
|
|---|
| 484 | CALL MPI_BCAST(E_MINP,num_rep,MPI_DOUBLE_PRECISION,0,
|
|---|
| 485 | & MPI_COMM_WORLD,IERR)
|
|---|
| 486 | CALL MPI_BCAST(H_MAXP,num_rep,MPI_INTEGER,0,MPI_COMM_WORLD,
|
|---|
| 487 | & IERR)
|
|---|
| 488 | c Synchronize random number generators for replica 0
|
|---|
| 489 | if (rep_id.eq.0) then
|
|---|
| 490 | CALL MPI_BCAST(randomCount,1,MPI_INTEGER,0,my_mpi_comm,
|
|---|
| 491 | & IERR)
|
|---|
| 492 | if (myrank.ne.0) then
|
|---|
| 493 | ! write (*,*) '[', myrank,'] Missed', randomCount,
|
|---|
| 494 | ! & 'random numbers.'
|
|---|
| 495 | do i = 1, randomCount
|
|---|
| 496 | rd = grnd()
|
|---|
| 497 | ! write (*,*) '[', myrank,'] rd=', rd
|
|---|
| 498 | enddo
|
|---|
| 499 | endif
|
|---|
| 500 | endif
|
|---|
| 501 |
|
|---|
| 502 | BETA=PBE(INODE(rep_id+1))
|
|---|
| 503 | e_min = e_minp(inode(rep_id+1))
|
|---|
| 504 | h_max = h_maxp(inode(rep_id+1))
|
|---|
| 505 | if (INODE(rep_id + 1).eq.1) dir = 1
|
|---|
| 506 | if (INODE(rep_id + 1).eq.num_rep) dir = -1
|
|---|
| 507 |
|
|---|
| 508 | endif
|
|---|
| 509 | c End of "if (mod(iold,nmes).eq.0) ..."
|
|---|
| 510 | end do
|
|---|
| 511 | c-----------End Loop over sweeps
|
|---|
| 512 | c
|
|---|
| 513 | C OUTPUT:
|
|---|
| 514 | C--------------------For Re-starts:
|
|---|
| 515 | nu = rep_id + 1
|
|---|
| 516 | filebase = "conf_0000.var"
|
|---|
| 517 | call outvar(0, fileNameMP(filebase, 6, 9, nu))
|
|---|
| 518 | e_final=energy()
|
|---|
| 519 | if (partem_comm.ne.MPI_COMM_NULL) then
|
|---|
| 520 | write (*,*) rep_id, ' E_final', e_final
|
|---|
| 521 | endif
|
|---|
| 522 | eol0 = eol
|
|---|
| 523 | acz0 = acz
|
|---|
| 524 | if (partem_comm.ne.MPI_COMM_NULL) then
|
|---|
| 525 | CALL MPI_GATHER(EOL0,1,MPI_DOUBLE_PRECISION,YOL,1,
|
|---|
| 526 | # MPI_DOUBLE_PRECISION,0,partem_comm,IERR)
|
|---|
| 527 | CALL MPI_GATHER(acz0,1,MPI_DOUBLE_PRECISION,acy1,1,
|
|---|
| 528 | # MPI_DOUBLE_PRECISION,0,partem_comm,IERR)
|
|---|
| 529 | endif
|
|---|
| 530 |
|
|---|
| 531 | if(rep_id.eq.0.and.myrank.eq.0) then
|
|---|
| 532 | close(14)
|
|---|
| 533 | open(13,file='par_R.in', status='unknown')
|
|---|
| 534 | write(13,*) iold
|
|---|
| 535 | do i=1,num_rep
|
|---|
| 536 | write(13,*) i,inode(i),intem(i),yol(i),e_minp(i),h_maxp(i)
|
|---|
| 537 | end do
|
|---|
| 538 | C -------------------------- Various statistics of current run
|
|---|
| 539 | swp=nswp
|
|---|
| 540 | write(13,*) 'Acceptance rate for change of chains:'
|
|---|
| 541 | do k1=1,num_rep
|
|---|
| 542 | temp=1.0d0/pbe(k1)/0.00198773
|
|---|
| 543 | write(13,*) temp, acx1(k1)*2.0d0*nmes/swp
|
|---|
| 544 | end do
|
|---|
| 545 | write(13,*)
|
|---|
| 546 | do k1=1,num_rep
|
|---|
| 547 | k = intem(k1)
|
|---|
| 548 | temp=1.0d0/pbe(k1)/0.00198773
|
|---|
| 549 | beta = pbe(k1)
|
|---|
| 550 | geavm(k1) = nmes*eavm(k1)/swp
|
|---|
| 551 | gsph(k1) = (nmes*sph(k1)/swp-geavm(k1)**2)*beta*beta/nresi
|
|---|
| 552 | write(13,'(a,2f9.2,i4,f12.3)')
|
|---|
| 553 | & 'Temperature, Node,local acceptance rate:',
|
|---|
| 554 | & beta,temp,k,acy(k1)/dble((nswp)*nvr)
|
|---|
| 555 | write(13,'(a,3f12.2)')
|
|---|
| 556 | & 'Last Energy, Average Energy, Spec. Heat:',
|
|---|
| 557 | & yol(k),geavm(k1),gsph(k1)
|
|---|
| 558 | write(13,*)
|
|---|
| 559 | end do
|
|---|
| 560 | close(13)
|
|---|
| 561 | c close(16)
|
|---|
| 562 | end if
|
|---|
| 563 | close(18)
|
|---|
| 564 |
|
|---|
| 565 | c =====================
|
|---|
| 566 | CALL MPI_BARRIER(MPI_COMM_WORLD,IERR)
|
|---|
| 567 |
|
|---|
| 568 | return
|
|---|
| 569 |
|
|---|
| 570 | end
|
|---|
