c----------------------------------------------------------------- subroutine sddir_precalc c Applying velocity Verlet algorithm - step 1 to coordinates implicit real*8 (a-h,o-z) include 'DIMENSIONS' #ifdef MPI include 'mpif.h' #endif include 'COMMON.CONTROL' include 'COMMON.VAR' include 'COMMON.MD' #ifndef LANG0 include 'COMMON.LANGEVIN' #else include 'COMMON.LANGEVIN.lang0' #endif include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.GEO' include 'COMMON.LOCAL' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.NAMES' include 'COMMON.TIME1' double precision stochforcvec(MAXRES6) common /stochcalc/ stochforcvec c c Compute friction and stochastic forces c time00=MPI_Wtime() call friction_force time_fric=time_fric+MPI_Wtime()-time00 time00=MPI_Wtime() call stochastic_force(stochforcvec) time_stoch=time_stoch+MPI_Wtime()-time00 c c Compute the acceleration due to friction forces (d_af_work) and stochastic c forces (d_as_work) c call ginv_mult(fric_work, d_af_work) call ginv_mult(stochforcvec, d_as_work) return end