source/unres/src_MD/md-diff/mts/sddir_precalc.f

   1 c-----------------------------------------------------------------
   2       subroutine sddir_precalc
   3 c Applying velocity Verlet algorithm - step 1 to coordinates
   4       implicit real*8 (a-h,o-z)
   5       include 'DIMENSIONS'
   6 #ifdef MPI
   7       include 'mpif.h'
   8 #endif
   9       include 'COMMON.CONTROL'
  10       include 'COMMON.VAR'
  11       include 'COMMON.MD'
  12 #ifndef LANG0
  13       include 'COMMON.LANGEVIN'
  14 #else
  15       include 'COMMON.LANGEVIN.lang0'
  16 #endif
  17       include 'COMMON.CHAIN'
  18       include 'COMMON.DERIV'
  19       include 'COMMON.GEO'
  20       include 'COMMON.LOCAL'
  21       include 'COMMON.INTERACT'
  22       include 'COMMON.IOUNITS'
  23       include 'COMMON.NAMES'
  24       include 'COMMON.TIME1'
  25       double precision stochforcvec(MAXRES6)
  26       common /stochcalc/ stochforcvec
  27 c
  28 c Compute friction and stochastic forces
  29 c
  30       time00=MPI_Wtime()
  31       call friction_force
  32       time_fric=time_fric+MPI_Wtime()-time00
  33       time00=MPI_Wtime()
  34       call stochastic_force(stochforcvec)
  35       time_stoch=time_stoch+MPI_Wtime()-time00
  36 c
  37 c Compute the acceleration due to friction forces (d_af_work) and stochastic
  38 c forces (d_as_work)
  39 c
  40       call ginv_mult(fric_work, d_af_work)
  41       call ginv_mult(stochforcvec, d_as_work)
  42       return
  43       end