From 5a383aa518fc0b61e4c6c1af2627e3cc57f7233e Mon Sep 17 00:00:00 2001
From: Stefan Paquay <stefanpaquay@gmail.com>
Date: Mon, 4 Jun 2018 12:26:26 -0400
Subject: [PATCH] Reverted fix nve/manifold/rattle to upstream.
---
src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp | 9 +++++----
1 file changed, 5 insertions(+), 4 deletions(-)
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
index 543d49278d..4dcc3f9704 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -513,6 +513,7 @@ void FixNVEManifoldRattle::rattle_manifold_x(double *x, double *v,
const double c_inv = 1.0 / c;
+
while ( 1 ) {
v[0] = vt[0] - l*no_dt[0];
v[1] = vt[1] - l*no_dt[1];
@@ -650,10 +651,10 @@ void FixNVEManifoldRattle::rattle_manifold_v(double *v, double *f,
}while( (res > tolerance) && (iters < max_iter) );
if( iters >= max_iter && res >= tolerance ){
- char msg[2048];
- sprintf(msg,"Failed to constrain atom %d (x = (%f, %f, %f)! res = %e, iters = %d\n",
- tagi, x[0], x[1], x[2], res, iters);
- error->all(FLERR,msg);
+ char msg[2048];
+ sprintf(msg,"Failed to constrain atom %d (x = (%f, %f, %f)! res = %e, iters = %d\n",
+ tagi, x[0], x[1], x[2], res, iters);
+ error->all(FLERR,msg);
}
stats.v_iters += iters;
--
GitLab