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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7865 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-02-29 16:03:23 +00:00
parent 268a14f251
commit 3c613c4cf4
2 changed files with 14 additions and 13 deletions
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1
src/KSPACE/pair_lj_cut_coul_long.cpp
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@ -51,6 +51,7 @@ PairLJCutCoulLong::PairLJCutCoulLong(LAMMPS *lmp) : Pair(lmp)
{
respa_enable = 1;
ftable = NULL;
qdist = 0.0;
}
/* ---------------------------------------------------------------------- */

26
src/min_linesearch.cpp
View File

@ -245,7 +245,7 @@ int MinLineSearch::linemin_backtrack(double eoriginal, double &alpha)
}
if (nextra_global) modify->min_store();
// Important diagnostic: test the gradient against energy
// important diagnostic: test the gradient against energy
// double etmp;
// double alphatmp = alphamax*1.0e-4;
// etmp = alpha_step(alphatmp,1);
@ -846,13 +846,13 @@ double MinLineSearch::alpha_step(double alpha, int resetflag)
if (nextra_global) modify->min_step(0.0,hextra);
for (i = 0; i < nvec; i++) xvec[i] = x0[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
x0atom = x0extra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] = x0atom[i];
requestor[m]->min_x_set(m);
}
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
x0atom = x0extra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] = x0atom[i];
requestor[m]->min_x_set(m);
}
// step forward along h
@ -861,11 +861,11 @@ double MinLineSearch::alpha_step(double alpha, int resetflag)
for (i = 0; i < nvec; i++) xvec[i] += alpha*h[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
hatom = hextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] += alpha*hatom[i];
requestor[m]->min_x_set(m);
xatom = xextra_atom[m];
hatom = hextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] += alpha*hatom[i];
requestor[m]->min_x_set(m);
}
}