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make virial processing use the total global virial

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This commit is contained in:
Axel Kohlmeyer
2021-07-21 17:06:21 -04:00
parent 72744ea441
commit aa885a9d8d
2 changed files with 61 additions and 22 deletions
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37
src/fix_external.cpp
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@ -15,6 +15,7 @@
#include "fix_external.h"
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "memory.h"
#include "update.h"
@ -185,10 +186,13 @@ void FixExternal::min_post_force(int vflag)
/* ----------------------------------------------------------------------
caller invokes this method to set its contribution to global energy
this is the *total* energy across all MPI ranks of the external code
and must be set for all MPI ranks.
unlike other energy/virial set methods:
do not just return if eflag_global is not set
b/c input script could access this quantity via compute_scalar()
even if eflag is not set on a particular timestep
this function is compatible with CALLBACK and ARRAY mode
------------------------------------------------------------------------- */
void FixExternal::set_energy_global(double caller_energy)
@ -197,22 +201,32 @@ void FixExternal::set_energy_global(double caller_energy)
}
/* ----------------------------------------------------------------------
caller invokes this method to set its contribution to global virial
caller invokes this method to set its contribution to the global virial
for all MPI ranks. the virial value is the *total* contribution across
all MPI ranks of the external code and thus we need to divide by the
number of MPI ranks since the tallying code expects per MPI rank contributions.
this function is compatible with PF_CALLBACK and PF_ARRAY mode
------------------------------------------------------------------------- */
void FixExternal::set_virial_global(double *caller_virial)
{
const double npscale = 1.0/(double)comm->nprocs;
for (int i = 0; i < 6; i++)
user_virial[i] = caller_virial[i];
user_virial[i] = npscale * caller_virial[i];
}
/* ----------------------------------------------------------------------
caller invokes this method to set its contribution to peratom energy
caller invokes this method to set its contribution to peratom energy.
this is applied to the *local* atoms only.
this function is compatible with PF_CALLBACK mode only since it tallies
its energy contributions directly into the accumulator arrays.
------------------------------------------------------------------------- */
void FixExternal::set_energy_peratom(double *caller_energy)
{
if (!eflag_atom) return;
if ((mode == PF_ARRAY) && (comm->me == 0))
error->warning(FLERR,"Can only set energy/atom for fix external in pf/callback mode");
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
@ -221,6 +235,9 @@ void FixExternal::set_energy_peratom(double *caller_energy)
/* ----------------------------------------------------------------------
caller invokes this method to set its contribution to peratom virial
this is applied to the *local* atoms only.
this function is compatible with PF_CALLBACK mode only since it tallies
its virial contributions directly into the accumulator arrays.
------------------------------------------------------------------------- */
void FixExternal::set_virial_peratom(double **caller_virial)
@ -228,6 +245,8 @@ void FixExternal::set_virial_peratom(double **caller_virial)
int i,j;
if (!vflag_atom) return;
if ((mode == PF_ARRAY) && (comm->me == 0))
error->warning(FLERR,"Can only set virial/atom for fix external in pf/callback mode");
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++)
@ -236,8 +255,8 @@ void FixExternal::set_virial_peratom(double **caller_virial)
}
/* ----------------------------------------------------------------------
caller invokes this method to set length of vector of values
assume all vector values are extensive, could make this an option
caller invokes this method to set length of global vector of values
assume all vector values are extensive.
------------------------------------------------------------------------- */
void FixExternal::set_vector_length(int n)
@ -252,14 +271,15 @@ void FixExternal::set_vector_length(int n)
}
/* ----------------------------------------------------------------------
caller invokes this method to set Index value in vector
index ranges from 1 to N inclusive
caller invokes this method to set value for item at "index" in vector
index is 1-based, thus index ranges from 1 to N inclusively.
Must be called from all MPI ranks.
------------------------------------------------------------------------- */
void FixExternal::set_vector(int index, double value)
{
if (index > size_vector)
error->all(FLERR,"Invalid set_vector index in fix external");
error->all(FLERR,"Invalid set_vector index ({} of {}) in fix external",index,size_vector);
caller_vector[index-1] = value;
}
@ -290,6 +310,7 @@ double FixExternal::compute_vector(int n)
double FixExternal::memory_usage()
{
double bytes = 3*atom->nmax * sizeof(double);
bytes += 6*sizeof(double);
return bytes;
}