********> bugfix.8
Author:  Tom Cheatham
Date:    4/20/95

Programs:  sander

Severity:  moderate

Affects:   MPI parallel version (except on the T3D)

Problem:   Pressure and EKCMT off on step 1 and the results will diverge.
           
Cause:     Inconsistent parallelization in the init=3 case in the setting
           of the initial kinetics/pressure, etc. so that there are
           incomplete velocities/forces on each processor.

Fix:  Make the following change to sander/parallel.f
-------------------------------------------------------------------------
*** OLD parallel.f
--- NEW parallel.f
***************
*** 241,249
             rcvcnt(i) = iparpt3(i+1) - iparpt3(i)
          enddo
  
!         call MPI_REDUCE_SCATTER(f, forcetmp(iparpt3(mytaskid)+1),
!      .       rcvcnt, MPI_DOUBLE_PRECISION, MPI_SUM,
!      .       MPI_COMM_WORLD, ierr)
          do i=1, 3*natom
             f(i) = forcetmp(i)
          enddo

--- 241,259 -----
             rcvcnt(i) = iparpt3(i+1) - iparpt3(i)
          enddo
  
! c
! c       ...due to lack of parallelization in the initial parts
! c       of runmd in the init=3 case, the more efficient 
! c       reduce_scatter needs to be replaced with a
! c       mpi_allreduce call
! c
! c        call MPI_REDUCE_SCATTER(f, forcetmp(iparpt3(mytaskid)+1),
! c     .       rcvcnt, MPI_DOUBLE_PRECISION, MPI_SUM,
! c     .       MPI_COMM_WORLD, ierr)
! c
!         call MPI_ALLREDUCE(f, forcetmp, 3*natom,
!      .       MPI_DOUBLE_PRECISION,MPI_SUM,MPI_COMM_WORLD,ierr)
! 
          do i=1, 3*natom
             f(i) = forcetmp(i)
          enddo
-------------------------------------------------------------------------

Temporary workarounds:  start trajectory on a non-parallel system

Routines affected:  fdist() in parallel.f