Skip to content

Commit a7fce38

Browse files
authored
Merge pull request brucefan1983#1394 from mushroomfire/mini
Fix optimization failure for small simulation boxes
2 parents 189af83 + f31f626 commit a7fce38

File tree

3 files changed

+142
-272
lines changed

3 files changed

+142
-272
lines changed

src/minimize/minimize.cu

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -118,7 +118,8 @@ void Minimize::parse_minimize(
118118
printf(" with a force tolerance of %g eV/A.\n", force_tolerance);
119119
printf(" for maximally %d steps.\n", number_of_steps);
120120

121-
minimizer.reset(new Minimizer_SD(fixed_group, number_of_atoms, number_of_steps, force_tolerance));
121+
minimizer.reset(
122+
new Minimizer_SD(fixed_group, number_of_atoms, number_of_steps, force_tolerance));
122123

123124
minimizer->compute(
124125
force,
@@ -173,9 +174,10 @@ void Minimize::parse_minimize(
173174
potential_per_atom,
174175
force_per_atom,
175176
virial_per_atom);
177+
176178
break;
177179
default:
178180
PRINT_INPUT_ERROR("Invalid minimizer.");
179181
break;
180182
}
181-
}
183+
}

0 commit comments

Comments
 (0)