[e40e335] | 1 | c **************************************************************
|
---|
| 2 | c
|
---|
| 3 | c This file contains the main (PARALLEL TEMPERING JOBS ONLY,
|
---|
| 4 | C FOR SINGULAR PROCESSOR JOBS USE main)
|
---|
| 5 | C
|
---|
| 6 | C This file contains also the subroutine: p_init_molecule
|
---|
| 7 | c
|
---|
| 8 | c Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
| 9 | c Shura Hayryan, Chin-Ku
|
---|
| 10 | c Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
| 11 | c Jan H. Meinke, Sandipan Mohanty
|
---|
| 12 | c
|
---|
| 13 | C CALLS init_energy,p_init_molecule,partem_p
|
---|
| 14 | C
|
---|
| 15 | c **************************************************************
|
---|
| 16 | program pmain
|
---|
| 17 |
|
---|
| 18 | include 'INCL.H'
|
---|
| 19 | include 'INCP.H'
|
---|
| 20 | include 'incl_lund.h'
|
---|
| 21 | include 'mpif.h'
|
---|
| 22 |
|
---|
| 23 | character*80 libdir
|
---|
| 24 | character*80 in_fil,ou_fil,filebase, varfile
|
---|
| 25 | character*80 fileNameMP
|
---|
| 26 |
|
---|
| 27 | character grpn*4,grpc*4
|
---|
| 28 | logical newsta
|
---|
| 29 |
|
---|
| 30 | cc Number of replicas
|
---|
| 31 | integer num_replica
|
---|
| 32 | cc Number of processors per replica
|
---|
| 33 | integer num_ppr
|
---|
| 34 | cc Range of processor for crating communicators
|
---|
| 35 | integer proc_range(3)
|
---|
| 36 | cc Array of MPI groups
|
---|
| 37 | integer group(MAX_REPLICA), group_partem
|
---|
| 38 | cc Array of MPI communicators
|
---|
| 39 | integer comm(MAX_REPLICA), partem_comm
|
---|
| 40 | cc Array of nodes acting as masters for the energy calculation.
|
---|
| 41 | integer ranks(MAX_REPLICA)
|
---|
| 42 | cc Configuration switch
|
---|
| 43 | integer switch
|
---|
| 44 | integer rep_id
|
---|
| 45 | c set number of replicas
|
---|
| 46 | double precision eols(MAX_REPLICA)
|
---|
| 47 |
|
---|
| 48 |
|
---|
| 49 | common/updstats/ncalls(5),nacalls(5)
|
---|
| 50 |
|
---|
| 51 |
|
---|
| 52 | c MPI stuff, and random number generator initialisation
|
---|
| 53 |
|
---|
| 54 | call mpi_init(ierr)
|
---|
| 55 | call mpi_comm_rank(mpi_comm_world,myrank,ierr)
|
---|
| 56 | call mpi_comm_size(mpi_comm_world,num_proc,ierr)
|
---|
| 57 |
|
---|
| 58 | ! call VTSetup()
|
---|
| 59 | enysolct = 0
|
---|
| 60 | seed = 8368
|
---|
| 61 | call sgrnd(seed) ! Initialize the random number generator
|
---|
| 62 |
|
---|
| 63 | c =================================================== Energy setup
|
---|
| 64 | libdir='SMMP/'
|
---|
| 65 | c Directory for SMMP libraries
|
---|
| 66 |
|
---|
| 67 | c The switch in the following line is now not used.
|
---|
| 68 | flex=.false. ! .true. for Flex / .false. for ECEPP
|
---|
| 69 |
|
---|
| 70 | c Choose energy type with the following switch instead ...
|
---|
| 71 | ientyp = 0
|
---|
| 72 | c 0 => ECEPP2 or ECEPP3 depending on the value of sh2
|
---|
| 73 | c 1 => FLEX
|
---|
| 74 | c 2 => Lund force field
|
---|
| 75 | c 3 => ECEPP with Abagyan corrections
|
---|
| 76 | c
|
---|
| 77 |
|
---|
| 78 | sh2=.false. ! .true. for ECEPP/2; .false. for ECEPP3
|
---|
| 79 | epsd=.false. ! .true. for distance-dependent epsilon
|
---|
| 80 |
|
---|
| 81 | itysol= 1 ! 0: vacuum
|
---|
| 82 | ! >0: numerical solvent energy
|
---|
| 83 | ! <0: analytical solvent energy & gradients
|
---|
| 84 | isolscl=.false.
|
---|
| 85 | tesgrd=.false. ! .true. to check analytical gradients
|
---|
| 86 |
|
---|
| 87 | call init_energy(libdir)
|
---|
| 88 |
|
---|
| 89 | c calculate CPU time using MPI_Wtime()
|
---|
| 90 | startwtime = MPI_Wtime()
|
---|
| 91 |
|
---|
| 92 |
|
---|
| 93 | c ================================================= Structure setup
|
---|
| 94 | grpn = 'nh2' ! N-terminal group
|
---|
| 95 | grpc = 'cooh' ! C-terminal group
|
---|
| 96 |
|
---|
| 97 | iabin = 1 ! =0: read from PDB-file
|
---|
| 98 | ! =1: ab Initio from sequence (& variables)
|
---|
| 99 |
|
---|
| 100 | in_fil='EXAMPLES/1bdd.seq' ! Sequence file
|
---|
| 101 | varfile = ' '
|
---|
| 102 |
|
---|
| 103 | newsta=.true.
|
---|
| 104 | boxsize = 1000.0d0 ! Only relevant for multi-molecule systems
|
---|
| 105 | num_replica = 1 ! Number of independent replicas. The file
|
---|
| 106 | ! temperatures must have at least as many
|
---|
| 107 | ! entries
|
---|
| 108 | nequi=10 ! Number of MC sweeps before measurements
|
---|
| 109 | ! and replica exchanges are started
|
---|
| 110 | nswp=500000 ! Number of sweeps
|
---|
| 111 | nmes=10 ! Interval for measurements and replica exchange
|
---|
| 112 | nsave=1000 ! Not used at the moment
|
---|
| 113 |
|
---|
| 114 | switch = -1 ! How should the configuration be
|
---|
| 115 | ! initialized?
|
---|
| 116 | ! -1 stretched chain
|
---|
| 117 | ! 0 don't do anything
|
---|
| 118 | ! 1 initialize each angle to a random value
|
---|
| 119 |
|
---|
| 120 | ifrm=0
|
---|
| 121 | ntlml = 0
|
---|
| 122 |
|
---|
| 123 | c Decide if and when to use BGS, and initialize Lund data structures
|
---|
| 124 | bgsprob=0.6 ! Prob for BGS, given that it is possible
|
---|
| 125 | c upchswitch= 0 => No BGS 1 => BGS with probability bgsprob
|
---|
| 126 | c 2 => temperature dependent choice
|
---|
| 127 | upchswitch=1
|
---|
| 128 | rndord=.true.
|
---|
| 129 | if (ientyp.eq.2) call init_lundff
|
---|
| 130 | c =================================================================
|
---|
| 131 | c Distribute nodes to parallel tempering tasks
|
---|
| 132 | c I assume that the number of nodes available is an integer
|
---|
| 133 | c multiple n of the number of replicas. Each replica then gets n
|
---|
| 134 | c processors to do its energy calculation.
|
---|
| 135 | num_ppr = num_proc / num_replica
|
---|
| 136 |
|
---|
| 137 | call mpi_comm_group(mpi_comm_world, group_world, error)
|
---|
| 138 |
|
---|
| 139 | c The current version doesn't require a separate variable j. I
|
---|
| 140 | c could just use i * num_ppr but this way it's more flexible.
|
---|
| 141 | j = 0
|
---|
| 142 | do i = 1, num_replica
|
---|
| 143 | ranks(i) = j
|
---|
| 144 | proc_range(1) = j
|
---|
| 145 | proc_range(2) = j + num_ppr - 1
|
---|
| 146 | proc_range(3) = 1
|
---|
| 147 | call mpi_group_range_incl(group_world, 1, proc_range, group(i)
|
---|
| 148 | & ,error)
|
---|
| 149 | write (*,*) "Assigning rank ", j, proc_range,
|
---|
| 150 | & "to group", group(i)
|
---|
| 151 | call flush(6)
|
---|
| 152 | j = j + num_ppr
|
---|
| 153 | enddo
|
---|
| 154 |
|
---|
| 155 | do i = 1, num_replica
|
---|
| 156 | call mpi_comm_create(mpi_comm_world, group(i), comm(i),error)
|
---|
| 157 | if (comm(i).ne.MPI_COMM_NULL) then
|
---|
| 158 | my_mpi_comm = comm(i)
|
---|
| 159 | rep_id = i - 1
|
---|
| 160 | write (*,*) rep_id, "has comm", my_mpi_comm
|
---|
| 161 | call flush(6)
|
---|
| 162 | endif
|
---|
| 163 | enddo
|
---|
| 164 |
|
---|
| 165 | c Setup the communicator used for parallel tempering
|
---|
| 166 | write (*,*) "PTGroup=", ranks(:num_replica)
|
---|
| 167 | call flush(6)
|
---|
| 168 | call mpi_group_incl(group_world, num_replica, ranks, group_partem,
|
---|
| 169 | & error)
|
---|
| 170 | call mpi_comm_create(mpi_comm_world, group_partem, partem_comm,
|
---|
| 171 | & error)
|
---|
| 172 |
|
---|
| 173 | if (partem_comm.ne.MPI_COMM_NULL) then
|
---|
| 174 | write (*,*) partem_comm,myrank, "is master for ", rep_id, "."
|
---|
| 175 | endif
|
---|
| 176 |
|
---|
| 177 | call mpi_comm_rank(my_mpi_comm,myrank,ierr)
|
---|
| 178 | call mpi_comm_size(my_mpi_comm,no,ierr)
|
---|
| 179 |
|
---|
| 180 | write (*,*) "My new rank is ", myrank, "of", no
|
---|
| 181 | call flush(6)
|
---|
| 182 | ! = Done setting up communicators =====================================
|
---|
| 183 |
|
---|
| 184 | if (newsta) then
|
---|
| 185 | varfile = 'EXAMPLES/1bdd.var'
|
---|
| 186 | call init_molecule(iabin, grpn, grpc,in_fil,varfile)
|
---|
| 187 | else
|
---|
| 188 | filebase = "conf_0000.var"
|
---|
| 189 | call init_molecule(iabin, grpn, grpc,in_fil,
|
---|
| 190 | & fileNameMP(filebase, 6, 9, rep_id + 1))
|
---|
| 191 | endif
|
---|
| 192 | if (ientyp.eq.3) call init_abgn
|
---|
| 193 |
|
---|
| 194 | nml = 1
|
---|
| 195 |
|
---|
| 196 | c RRRRRRRRRRMMMMMMMMMMMMSSSSSSSSSSDDDDDDDDDDDDD
|
---|
| 197 | call rmsinit(nml,'EXAMPLES/1bdd.pdb')
|
---|
| 198 | c RRRRRRRRRRMMMMMMMMMMMMSSSSSSSSSSDDDDDDDDDDDDD
|
---|
| 199 |
|
---|
| 200 | ! READ REFERENCE CONTACT MAP
|
---|
| 201 | open(12, file = 'EXAMPLES/1bdd.ref', status ="old")
|
---|
| 202 | nresi=irsml2(nml)-irsml1(nml)+1
|
---|
| 203 | do i=1,nresi
|
---|
| 204 | read(12,*) (iref(i,j), j=1,nresi)
|
---|
| 205 | end do
|
---|
| 206 | nci = 0
|
---|
| 207 | do i=1,nresi
|
---|
| 208 | do j=nresi,i+3,-1
|
---|
| 209 | if(iref(i,j).eq.1) nci = nci + 1
|
---|
| 210 | end do
|
---|
| 211 | end do
|
---|
| 212 |
|
---|
| 213 | c ======================================== start of parallel tempering run
|
---|
| 214 | write (*,*) "There are ", no,
|
---|
| 215 | & " processors available for ",rep_id
|
---|
| 216 | call flush(6)
|
---|
| 217 | nml = 1
|
---|
| 218 | call distributeWorkLoad(no, nml)
|
---|
| 219 |
|
---|
| 220 | call partem_p(num_replica, nequi, nswp, nmes, nsave, newsta,
|
---|
| 221 | & switch, rep_id, partem_comm)
|
---|
| 222 | c ======================================== end of parallel tempering run
|
---|
| 223 | c calculate CPU time using MPI_Wtime()
|
---|
| 224 | endwtime = MPI_Wtime()
|
---|
| 225 |
|
---|
| 226 |
|
---|
| 227 | if(my_pt_rank.eq.0) then
|
---|
| 228 | write(*,*) "time for simulation using ", num_proc,
|
---|
| 229 | & " processors =", endwtime - startwtime, " seconds"
|
---|
| 230 | call flush(6)
|
---|
| 231 | endif
|
---|
| 232 |
|
---|
| 233 | print *,'update type, num calls, accepted calls '
|
---|
| 234 | do i=1,5
|
---|
| 235 | print *,i,ncalls(i),nacalls(i)
|
---|
| 236 | enddo
|
---|
| 237 |
|
---|
| 238 | c ======================================== End of main
|
---|
| 239 | CALL mpi_finalize(ierr)
|
---|
| 240 |
|
---|
| 241 | end
|
---|
| 242 |
|
---|