From 90e2af7508e4b3a59ecec0d6436547de008dfa47 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Thu, 28 Jan 2016 21:42:42 -0500
Subject: [PATCH] Minor fixes.
---
puremd_rc_1003/sPuReMD/GMRES.c | 2 +-
puremd_rc_1003/sPuReMD/analyze.c | 6 +++---
puremd_rc_1003/sPuReMD/param.c | 1 -
3 files changed, 4 insertions(+), 5 deletions(-)
diff --git a/puremd_rc_1003/sPuReMD/GMRES.c b/puremd_rc_1003/sPuReMD/GMRES.c
index 8488ac69..3a2d56b5 100644
--- a/puremd_rc_1003/sPuReMD/GMRES.c
+++ b/puremd_rc_1003/sPuReMD/GMRES.c
@@ -56,7 +56,7 @@ static void Sparse_MatVec( const sparse_matrix * const A,
}
// the diagonal entry is the last one in
- b[i] += A->entries[A->start[i+1]-1].val * x[i];
+ b[i] += A->entries[k].val * x[i];
}
}
diff --git a/puremd_rc_1003/sPuReMD/analyze.c b/puremd_rc_1003/sPuReMD/analyze.c
index ac5cfe30..ee3c59f9 100644
--- a/puremd_rc_1003/sPuReMD/analyze.c
+++ b/puremd_rc_1003/sPuReMD/analyze.c
@@ -723,13 +723,13 @@ void Calculate_Drift( reax_system *system, control_params *control,
&(system->box), driftvec );
if( fabs( driftvec[0] ) >= system->box.box_norms[0] / 2.0 - 2.0 ||
- fabs( driftvec[0] ) >= system->box.box_norms[0] / 2.0 - 2.0 ||
- fabs( driftvec[0] ) >= system->box.box_norms[0] / 2.0 - 2.0 ) {
+ fabs( driftvec[1] ) >= system->box.box_norms[1] / 2.0 - 2.0 ||
+ fabs( driftvec[2] ) >= system->box.box_norms[2] / 2.0 - 2.0 ) {
/* the atom has moved almost half the box size.
exclude it from further drift computations as it might have an
improper contribution due to periodic boudnaries. */
workspace->x_old[i][0] = -999999999999.0;
- workspace->x_old[i][2] = -999999999999.0;
+ workspace->x_old[i][1] = -999999999999.0;
workspace->x_old[i][2] = -999999999999.0;
continue;
}
diff --git a/puremd_rc_1003/sPuReMD/param.c b/puremd_rc_1003/sPuReMD/param.c
index 045e97bc..e81f0343 100644
--- a/puremd_rc_1003/sPuReMD/param.c
+++ b/puremd_rc_1003/sPuReMD/param.c
@@ -880,7 +880,6 @@ char Read_Control_File( FILE* fp, reax_system *system, control_params* control,
tmp[i] = (char*) malloc(sizeof(char)*MAX_LINE);
/* read control parameters file */
-// while (!feof(fp)) {
while(fgets(s,MAX_LINE,fp))
{
c=Tokenize(s,&tmp);
--
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