From 12f955b2d3d23b48e8b504941790290a6bf0b46b Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnk@msu.edu>
Date: Sun, 25 Nov 2018 11:41:45 -0500
Subject: [PATCH] PuReMD-old: more control file format changes.
---
PuReMD/src/control.c | 23 ++++++++++++++++++++++-
1 file changed, 22 insertions(+), 1 deletion(-)
diff --git a/PuReMD/src/control.c b/PuReMD/src/control.c
index ae9bcee8..ff4c6c14 100644
--- a/PuReMD/src/control.c
+++ b/PuReMD/src/control.c
@@ -174,6 +174,11 @@ char Read_Control_File( char *control_file, control_params* control,
control->nprocs = control->procs_by_dim[0] * control->procs_by_dim[1] *
control->procs_by_dim[2];
}
+ else if ( strncmp(tmp[0], "periodic_boundaries", MAX_LINE) == 0 )
+ {
+ // skip since not supported in distributed memory code
+ ;
+ }
//else if( strcmp(tmp[0], "restart") == 0 ) {
// ival = atoi(tmp[1]);
// control->restart = ival;
@@ -449,6 +454,11 @@ char Read_Control_File( char *control_file, control_params* control,
ival = atoi(tmp[1]);
out_control->traj_compress = ival;
}
+ else if ( strncmp(tmp[0], "traj_format", MAX_LINE) == 0 )
+ {
+ // skip since not applicable to distributed memory code
+ ;
+ }
else if ( strcmp(tmp[0], "traj_method") == 0 )
{
ival = atoi(tmp[1]);
@@ -483,11 +493,22 @@ char Read_Control_File( char *control_file, control_params* control,
ival = atoi(tmp[1]);
out_control->angle_info = ival;
}
- else if ( strcmp(tmp[0], "molecular_analysis") == 0 )
+ else if ( strncmp(tmp[0], "test_forces", MAX_LINE) == 0 )
+ {
+ // skip since not supported in distributed memory code
+ ;
+ }
+ else if ( strcmp(tmp[0], "molecular_analysis") == 0
+ || strncmp(tmp[0], "molec_anal", MAX_LINE) == 0 )
{
ival = atoi(tmp[1]);
control->molecular_analysis = ival;
}
+ else if ( strncmp(tmp[0], "freq_molec_anal", MAX_LINE) == 0 )
+ {
+ // skip since not supported in distributed memory code
+ ;
+ }
else if ( strcmp(tmp[0], "ignore") == 0 )
{
control->num_ignored = atoi(tmp[1]);
--
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