| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the main (PARALLEL TEMPERING JOBS ONLY,
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| 4 | ! FOR SINGULAR PROCESSOR JOBS USE main)
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| 5 | !
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| 6 | ! This file contains also the subroutine: p_init_molecule
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| 7 | !
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| 8 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| 9 | ! Shura Hayryan, Chin-Ku
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| 10 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 11 | ! Jan H. Meinke, Sandipan Mohanty
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| 12 | !
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| 13 | ! CALLS init_energy,p_init_molecule,partem_p
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| 14 | !
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| 15 | ! **************************************************************
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| 16 | program pmain
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| 17 |
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| 18 | include 'INCL.H'
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| 19 | include 'INCP.H'
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| 20 | include 'incl_lund.h'
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| 21 | include 'mpif.h'
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| 22 |
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| 23 | double precision startwtime, group_world, error, endwtime
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| 24 |
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| 25 | integer ierr, num_proc, iabin, nequi, nswp, nmes, nsave, ifrm, j
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| 26 | integer i, nml, nresi, my_pt_rank, ncalls, nacalls
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| 27 |
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| 28 | character*80 libdir
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| 29 | character*80 in_fil,ou_fil,filebase, varfile
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| 30 | character*80 fileNameMP
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| 31 |
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| 32 | character grpn*4,grpc*4
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| 33 | logical newsta
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| 34 |
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| 35 | !c Number of replicas
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| 36 | integer num_replica
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| 37 | !c Number of processors per replica
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| 38 | integer num_ppr
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| 39 | !c Range of processor for crating communicators
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| 40 | integer proc_range(3)
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| 41 | !c Array of MPI groups
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| 42 | integer group(MAX_REPLICA), group_partem
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| 43 | !c Array of MPI communicators
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| 44 | integer comm(MAX_REPLICA), partem_comm
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| 45 | !c Array of nodes acting as masters for the energy calculation.
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| 46 | integer ranks(MAX_REPLICA)
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| 47 | !c Configuration switch
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| 48 | integer switch
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| 49 | integer rep_id
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| 50 | ! set number of replicas
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| 51 | double precision eols(MAX_REPLICA)
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| 52 |
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| 53 |
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| 54 | common/updstats/ncalls(5),nacalls(5)
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| 55 |
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| 56 |
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| 57 | ! MPI stuff, and random number generator initialisation
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| 58 |
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| 59 | call mpi_init(ierr)
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| 60 | call mpi_comm_rank(mpi_comm_world,myrank,ierr)
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| 61 | call mpi_comm_size(mpi_comm_world,num_proc,ierr)
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| 62 |
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| 63 | ! call VTSetup()
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| 64 | enysolct = 0
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| 65 | seed = 8368
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| 66 | call sgrnd(seed) ! Initialize the random number generator
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| 67 |
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| 68 | ! =================================================== Energy setup
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| 69 | libdir='SMMP/'
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| 70 | ! Directory for SMMP libraries
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| 71 |
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| 72 | ! The switch in the following line is now not used.
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| 73 | flex=.false. ! .true. for Flex / .false. for ECEPP
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| 74 |
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| 75 | ! Choose energy type with the following switch instead ...
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| 76 | ientyp = 0
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| 77 | ! 0 => ECEPP2 or ECEPP3 depending on the value of sh2
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| 78 | ! 1 => FLEX
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| 79 | ! 2 => Lund force field
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| 80 | ! 3 => ECEPP with Abagyan corrections
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| 81 | !
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| 82 |
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| 83 | sh2=.false. ! .true. for ECEPP/2; .false. for ECEPP3
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| 84 | epsd=.false. ! .true. for distance-dependent epsilon
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| 85 |
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| 86 | itysol= 1 ! 0: vacuum
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| 87 | ! >0: numerical solvent energy
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| 88 | ! <0: analytical solvent energy & gradients
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| 89 | isolscl=.false.
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| 90 | tesgrd=.false. ! .true. to check analytical gradients
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| 91 |
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| 92 | call init_energy(libdir)
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| 93 |
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| 94 | ! calculate CPU time using MPI_Wtime()
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| 95 | startwtime = MPI_Wtime()
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| 96 |
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| 97 |
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| 98 | ! ================================================= Structure setup
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| 99 | grpn = 'nh2' ! N-terminal group
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| 100 | grpc = 'cooh' ! C-terminal group
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| 101 |
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| 102 | iabin = 1 ! =0: read from PDB-file
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| 103 | ! =1: ab Initio from sequence (& variables)
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| 104 |
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| 105 | in_fil='EXAMPLES/1bdd.seq' ! Sequence file
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| 106 | varfile = ' '
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| 107 |
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| 108 | newsta=.true.
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| 109 | boxsize = 1000.0d0 ! Only relevant for multi-molecule systems
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| 110 | num_replica = 1 ! Number of independent replicas. The file
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| 111 | ! temperatures must have at least as many
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| 112 | ! entries
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| 113 | nequi=10 ! Number of MC sweeps before measurements
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| 114 | ! and replica exchanges are started
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| 115 | nswp=500000 ! Number of sweeps
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| 116 | nmes=10 ! Interval for measurements and replica exchange
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| 117 | nsave=1000 ! Not used at the moment
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| 118 |
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| 119 | switch = -1 ! How should the configuration be
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| 120 | ! initialized?
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| 121 | ! -1 stretched chain
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| 122 | ! 0 don't do anything
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| 123 | ! 1 initialize each angle to a random value
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| 124 |
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| 125 | ifrm=0
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| 126 | ntlml = 0
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| 127 |
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| 128 | ! Decide if and when to use BGS, and initialize Lund data structures
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| 129 | bgsprob=0.6 ! Prob for BGS, given that it is possible
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| 130 | ! upchswitch= 0 => No BGS 1 => BGS with probability bgsprob
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| 131 | ! 2 => temperature dependent choice
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| 132 | upchswitch=1
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| 133 | rndord=.true.
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| 134 | ! =================================================================
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| 135 | ! Distribute nodes to parallel tempering tasks
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| 136 | ! I assume that the number of nodes available is an integer
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| 137 | ! multiple n of the number of replicas. Each replica then gets n
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| 138 | ! processors to do its energy calculation.
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| 139 | num_ppr = num_proc / num_replica
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| 140 |
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| 141 | call mpi_comm_group(mpi_comm_world, group_world, error)
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| 142 |
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| 143 | ! The current version doesn't require a separate variable j. I
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| 144 | ! could just use i * num_ppr but this way it's more flexible.
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| 145 | j = 0
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| 146 | do i = 1, num_replica
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| 147 | ranks(i) = j
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| 148 | proc_range(1) = j
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| 149 | proc_range(2) = j + num_ppr - 1
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| 150 | proc_range(3) = 1
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| 151 | call mpi_group_range_incl(group_world, 1, proc_range, group(i)
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| 152 | & ,error)
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| 153 | write (*,*) "Assigning rank ", j, proc_range,
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| 154 | & "to group", group(i)
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| 155 | call flush(6)
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| 156 | j = j + num_ppr
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| 157 | enddo
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| 158 |
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| 159 | do i = 1, num_replica
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| 160 | call mpi_comm_create(mpi_comm_world, group(i), comm(i),error)
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| 161 | if (comm(i).ne.MPI_COMM_NULL) then
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| 162 | my_mpi_comm = comm(i)
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| 163 | rep_id = i - 1
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| 164 | write (*,*) rep_id, "has comm", my_mpi_comm
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| 165 | call flush(6)
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| 166 | endif
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| 167 | enddo
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| 168 |
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| 169 | ! Setup the communicator used for parallel tempering
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| 170 | write (*,*) "PTGroup=", ranks(:num_replica)
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| 171 | call flush(6)
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| 172 | call mpi_group_incl(group_world, num_replica, ranks, group_partem,
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| 173 | & error)
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| 174 | call mpi_comm_create(mpi_comm_world, group_partem, partem_comm,
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| 175 | & error)
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| 176 |
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| 177 | if (partem_comm.ne.MPI_COMM_NULL) then
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| 178 | write (*,*) partem_comm,myrank, "is master for ", rep_id, "."
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| 179 | endif
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| 180 |
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| 181 | call mpi_comm_rank(my_mpi_comm,myrank,ierr)
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| 182 | call mpi_comm_size(my_mpi_comm,no,ierr)
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| 183 |
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| 184 | write (*,*) "My new rank is ", myrank, "of", no
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| 185 | call flush(6)
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| 186 | ! = Done setting up communicators =====================================
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| 187 |
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| 188 | if (newsta) then
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| 189 | varfile = 'EXAMPLES/1bdd.var'
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| 190 | call init_molecule(iabin, grpn, grpc,in_fil,varfile)
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| 191 | else
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| 192 | filebase = "conf_0000.var"
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| 193 | call init_molecule(iabin, grpn, grpc,in_fil,
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| 194 | & fileNameMP(filebase, 6, 9, rep_id + 1))
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| 195 | endif
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| 196 | call init_lund
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| 197 | ! Must call init_lundff *after* molecule has been loaded.
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| 198 | if (ientyp.eq.2) call init_lundff
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| 199 | if (ientyp.eq.3) call init_abgn
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| 200 |
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| 201 | nml = 1
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| 202 |
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| 203 |
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| 204 | ! RRRRRRRRRRMMMMMMMMMMMMSSSSSSSSSSDDDDDDDDDDDDD
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| 205 | call rmsinit(nml,'EXAMPLES/1bdd.pdb')
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| 206 | ! RRRRRRRRRRMMMMMMMMMMMMSSSSSSSSSSDDDDDDDDDDDDD
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| 207 |
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| 208 | ! READ REFERENCE CONTACT MAP
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| 209 | open(12, file = 'EXAMPLES/1bdd.ref', status ="old")
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| 210 | nresi=irsml2(nml)-irsml1(nml)+1
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| 211 | do i=1,nresi
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| 212 | read(12,*) (iref(i,j), j=1,nresi)
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| 213 | end do
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| 214 | nci = 0
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| 215 | do i=1,nresi
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| 216 | do j=nresi,i+3,-1
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| 217 | if(iref(i,j).eq.1) nci = nci + 1
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| 218 | end do
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| 219 | end do
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| 220 |
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| 221 | ! ======================================== start of parallel tempering run
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| 222 | write (*,*) "There are ", no,
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| 223 | & " processors available for ",rep_id
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| 224 | call flush(6)
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| 225 | nml = 1
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| 226 | call distributeWorkLoad(no, nml)
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| 227 |
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| 228 | call partem_p(num_replica, nequi, nswp, nmes, nsave, newsta,
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| 229 | & switch, rep_id, partem_comm)
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| 230 | ! ======================================== end of parallel tempering run
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| 231 | ! calculate CPU time using MPI_Wtime()
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| 232 | endwtime = MPI_Wtime()
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| 233 |
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| 234 |
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| 235 | if(my_pt_rank.eq.0) then
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| 236 | write(*,*) "time for simulation using ", num_proc,
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| 237 | & " processors =", endwtime - startwtime, " seconds"
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| 238 | call flush(6)
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| 239 | endif
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| 240 |
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| 241 | print *,'update type, num calls, accepted calls '
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| 242 | do i=1,5
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| 243 | print *,i,ncalls(i),nacalls(i)
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| 244 | enddo
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| 245 |
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| 246 | ! ======================================== End of main
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| 247 | CALL mpi_finalize(ierr)
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| 248 |
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| 249 | end
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| 250 |
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