From 03a6f5237f9a6cbd696f6c009d026f33ff695bb2 Mon Sep 17 00:00:00 2001
From: Stefan Paquay <stefanpaquay@gmail.com>
Date: Tue, 4 Apr 2017 13:30:49 -0400
Subject: [PATCH] Made every keyword for user-manifold work as advertised.
---
src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp | 27 ++++++++++++-------
src/USER-MANIFOLD/fix_nve_manifold_rattle.h | 2 +-
2 files changed, 19 insertions(+), 10 deletions(-)
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
index 0d48e145e0..cb2a880c8d 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -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;
+ }
+ }
}
/* -----------------------------------------------------------------------------
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h
index 4bd17ab899..71aa1aed9a 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h
@@ -81,7 +81,7 @@ namespace LAMMPS_NS {
protected:
- int nevery;
+ int nevery, next_output;
double dtv, dtf;
double tolerance;
--
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