From 29b26f11ea3414c34cd7479553b1d2445b85615a Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Tue, 29 Jan 2019 07:30:28 -0800
Subject: [PATCH] PuReMD-old: fix average solver iteration calculation to be
correct when energy_update_freq > 1.
---
PuReMD/src/parallelreax.c | 4 +++-
1 file changed, 3 insertions(+), 1 deletion(-)
diff --git a/PuReMD/src/parallelreax.c b/PuReMD/src/parallelreax.c
index 12e09210..359aa168 100644
--- a/PuReMD/src/parallelreax.c
+++ b/PuReMD/src/parallelreax.c
@@ -215,7 +215,9 @@ int main( int argc, char* argv[] )
Evolve( system, control, data, workspace, lists, out_control, mpi_data );
Post_Evolve(system, control, data, workspace, lists, out_control, mpi_data);
- if( system->my_rank == MASTER_NODE )
+ if ( system->my_rank == MASTER_NODE
+ && out_control->energy_update_freq > 0
+ && data->step % out_control->energy_update_freq == 0 )
{
total_itr += data->timing.cm_solver_iters;
}
--
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