Changeset 32289cd for main_p.f

Timestamp:

11/19/09 11:29:41 (14 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

38d77eb

Parents:

6650a56

Message:

Explicitly declare variables.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@33 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• main_p.f (modified) (11 diffs)

main_p.f

@@ -1 +1 @@
 !     **************************************************************
-!     
+!
 !     This file contains the   main (PARALLEL TEMPERING  JOBS ONLY,
 !     FOR SINGULAR PROCESSOR JOBS USE main)
-!     
+!
 !     This file contains also the subroutine: p_init_molecule
-!     
+!
 !     Copyright 2003-2005  Frank Eisenmenger, U.H.E. Hansmann,
-!     Shura Hayryan, Chin-Ku 
+!     Shura Hayryan, Chin-Ku
 ! Copyright 2007       Frank Eisenmenger, U.H.E. Hansmann,
 !                      Jan H. Meinke, Sandipan Mohanty
-!     
+!
 !     CALLS init_energy,p_init_molecule,partem_p
-!     
+!
 !     **************************************************************
       program pmain
@@ -21 +21 @@
       include 'mpif.h'
 
+      double precision startwtime, group_world, error, endwtime
+
+      integer ierr, num_proc, iabin, nequi, nswp, nmes, nsave, ifrm, j
+      integer i, nml, nresi, my_pt_rank, ncalls, nacalls
+
       character*80 libdir
       character*80 in_fil,ou_fil,filebase, varfile
@@ -28 +33 @@
       logical newsta
 
-!c    Number of replicas 
+!c    Number of replicas
       integer num_replica
 !c    Number of processors per replica
@@ -62 +67 @@
 
 !     =================================================== Energy setup
-      libdir='SMMP/'      
+      libdir='SMMP/'
 !     Directory for SMMP libraries
 
@@ -71 +76 @@
       ientyp = 0
 !     0  => ECEPP2 or ECEPP3 depending on the value of sh2
-!     1  => FLEX 
+!     1  => FLEX
 !     2  => Lund force field
 !     3  => ECEPP with Abagyan corrections
-!     
+!
 
       sh2=.false.               ! .true. for ECEPP/2; .false. for ECEPP3
@@ -106 +111 @@
                             !   temperatures must have at least as many
                             !   entries
-      nequi=10              ! Number of MC sweeps before measurements 
-                            !   and replica exchanges are started 
+      nequi=10              ! Number of MC sweeps before measurements
+                            !   and replica exchanges are started
       nswp=500000           ! Number of sweeps
       nmes=10               ! Interval for measurements and replica exchange
       nsave=1000            ! Not used at the moment
-                    
-      switch = -1           ! How should the configuration be   
+
+      switch = -1           ! How should the configuration be
                             !   initialized?
-                            ! -1 stretched chain 
+                            ! -1 stretched chain
                             !  0 don't do anything
                             !  1 initialize each angle to a random value
-      
+
       ifrm=0
       ntlml = 0
 
-! Decide if and when to use BGS, and initialize Lund data structures 
+! Decide if and when to use BGS, and initialize Lund data structures
       bgsprob=0.6    ! Prob for BGS, given that it is possible
-! upchswitch= 0 => No BGS 1 => BGS with probability bgsprob 
-! 2 => temperature dependent choice 
+! upchswitch= 0 => No BGS 1 => BGS with probability bgsprob
+! 2 => temperature dependent choice
       upchswitch=1
       rndord=.true.
 !     =================================================================
 !     Distribute nodes to parallel tempering tasks
-!     I assume that the number of nodes available is an integer 
+!     I assume that the number of nodes available is an integer
 !     multiple n of the number of replicas. Each replica then gets n
 !     processors to do its energy calculation.
@@ -139 +144 @@
 !     could just use i * num_ppr but this way it's more flexible.
       j = 0
-      do i = 1, num_replica 
-         ranks(i) = j 
+      do i = 1, num_replica
+         ranks(i) = j
          proc_range(1) = j
          proc_range(2) = j + num_ppr - 1
@@ -146 +151 @@
          call mpi_group_range_incl(group_world, 1, proc_range, group(i)
      &                              ,error)
-         write (*,*) "Assigning rank ", j, proc_range, 
+         write (*,*) "Assigning rank ", j, proc_range,
      &               "to group", group(i)
          call flush(6)
@@ -167 +172 @@
       call mpi_group_incl(group_world, num_replica, ranks, group_partem,
      &                    error)
-      call mpi_comm_create(mpi_comm_world, group_partem, partem_comm, 
+      call mpi_comm_create(mpi_comm_world, group_partem, partem_comm,
      &                     error)
 
@@ -184 +189 @@
          varfile = 'EXAMPLES/1bdd.var'
          call init_molecule(iabin, grpn, grpc,in_fil,varfile)
-      else 
+      else
          filebase = "conf_0000.var"
          call init_molecule(iabin, grpn, grpc,in_fil,
@@ -220 +225 @@
       nml = 1
       call distributeWorkLoad(no, nml)
-      
+
       call partem_p(num_replica, nequi, nswp, nmes, nsave, newsta,
      &              switch, rep_id, partem_comm)