jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Removed extra checks that were breaking anisotropic box_relax 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3080 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2009-08-18 16:13:16 +00:00
parent e21e1d9a07
commit abc264d968
1 changed files with 1 additions and 31 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

32
src/min_linesearch.cpp
View File

@ -498,37 +498,7 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha,
ecurrent = energy_force(1);
nfunc++;
// if backtracking energy change is better than ideal, exit with success
de_ideal = -BACKTRACK_SLOPE*alpha0*fdothall;
de = ecurrent - eoriginal;
if (de <= de_ideal || de_ideal >= -IDEAL_TOL) {
alpha = alpha0;
return 0;
}
// drop back from alpha0 to alpha
if (nextra_global) modify->min_step(0.0,hextra);
for (i = 0; i < n3; i++) x[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];
}
if (nextra_global) modify->min_step(alpha,hextra);
for (i = 0; i < n3; i++) x[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];
}
ecurrent = energy_force(1);
nfunc++;
return 0;
}
// if backtracking energy change is better than ideal, exit with success