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Merge branch 'user_manifold_fix' into user-manifold-fix-every-keyword

This commit is contained in:
Stefan Paquay 2017-04-04 13:31:22 -04:00
parent ae56b9ad89 03a6f5237f
commit b6bc33bac6
2 changed files with 19 additions and 10 deletions
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27
src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
View File

@ -94,6 +94,8 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
dof_flag = 1;
nevery = 0;
next_output = 0;
fprintf( screen, "nevery = %d\n", nevery );
dtv = dtf = 0;
tolerance = force->numeric( FLERR, arg[3] );
@ -145,6 +147,11 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
while( argi < narg ){
if( strcmp(arg[argi], "every") == 0 ){
nevery = force->inumeric(FLERR,arg[argi+1]);
next_output = update->ntimestep + nevery;
if( comm->me == 0 ){
fprintf(screen,"Outputing every %d steps, next is %d\n",
nevery, next_output);
}
argi += 2;
}else if( error_on_unknown_keyword ){
char msg[2048];
@ -220,6 +227,11 @@ void FixNVEManifoldRattle::print_stats( const char *header )
x_iters * inv_tdiff, v_iters * inv_tdiff, stats.dofs_removed);
fprintf(screen,"\n");
}
stats.x_iters_per_atom = 0;
stats.v_iters_per_atom = 0;
stats.x_iters = 0;
stats.v_iters = 0;
}
@ -263,14 +275,6 @@ void FixNVEManifoldRattle::init()
void FixNVEManifoldRattle::update_var_params()
{
if( nevery > 0 ){
stats.x_iters = 0;
stats.v_iters = 0;
stats.natoms = 0;
stats.x_iters_per_atom = 0.0;
stats.v_iters_per_atom = 0.0;
}
double *ptr_params = ptr_m->params;
for( int i = 0; i < nvars; ++i ){
@ -358,7 +362,12 @@ void FixNVEManifoldRattle::final_integrate()
---------------------------------------------------------------------------*/
void FixNVEManifoldRattle::end_of_step()
{
print_stats( "nve/manifold/rattle" );
if (nevery && (update->ntimestep == next_output)){
if( comm->me == 0 ){
print_stats( "nve/manifold/rattle" );
next_output += nevery;
}
}
}
/* -----------------------------------------------------------------------------

2
src/USER-MANIFOLD/fix_nve_manifold_rattle.h
View File

@ -81,7 +81,7 @@ namespace LAMMPS_NS {
protected:
int nevery;
int nevery, next_output;
double dtv, dtf;
double tolerance;