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Reverted fix nve/manifold/rattle to upstream.

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This commit is contained in:
Stefan Paquay
2018-06-04 12:26:26 -04:00
parent c386bdddf9
commit 5a383aa518
1 changed files with 5 additions and 4 deletions
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9
src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
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@ -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;