From 7e4e460085b785abaaf71cea575710a0e398a7da Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Mon, 28 Jun 2021 12:11:56 -0400
Subject: [PATCH] sPuReMD: ensure reallocation for multi-simulation runs
happens correctly for the charge solver codepath.
---
sPuReMD/src/reax_types.h | 3 ++-
sPuReMD/src/spuremd.c | 3 +--
2 files changed, 3 insertions(+), 3 deletions(-)
diff --git a/sPuReMD/src/reax_types.h b/sPuReMD/src/reax_types.h
index 2179e26..6653061 100644
--- a/sPuReMD/src/reax_types.h
+++ b/sPuReMD/src/reax_types.h
@@ -1803,7 +1803,8 @@ struct spuremd_handle
output_controls *out_control;
/* TRUE if file I/O for simulation output enabled, FALSE otherwise */
int output_enabled;
- /* TRUE if reallocation is required due to num. atoms increasing, FALSE otherwise */
+ /* TRUE if reallocation is required due to num. atoms increasing
+ * (this includes first simulation run), FALSE otherwise */
int realloc;
/* Callback for getting simulation state at the end of each time step */
callback_function callback;
diff --git a/sPuReMD/src/spuremd.c b/sPuReMD/src/spuremd.c
index 22b93fd..9c9097f 100644
--- a/sPuReMD/src/spuremd.c
+++ b/sPuReMD/src/spuremd.c
@@ -369,8 +369,6 @@ int simulate( const void * const handle )
spmd_handle->output_enabled,
spmd_handle->realloc );
- spmd_handle->realloc = FALSE;
-
/* compute f_0 */
//if( control.restart == FALSE ) {
Reset( spmd_handle->system, spmd_handle->control, spmd_handle->data,
@@ -476,6 +474,7 @@ int simulate( const void * const handle )
fprintf( spmd_handle->out_control->log, "total: %.2f secs\n", spmd_handle->data->timing.elapsed );
}
+ spmd_handle->realloc = FALSE;
ret = SPUREMD_SUCCESS;
}
--
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