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more debugging for LATTE engine

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This commit is contained in:
Steve Plimpton
2022-07-20 15:57:20 -06:00
parent d6e8e044df
commit 10caba7fe0
2 changed files with 4 additions and 2 deletions
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1
src/MDI/fix_mdi_qm.cpp
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@ -358,7 +358,6 @@ void FixMDIQM::post_force(int vflag)
fqm[i][2] = buf3[3 * index + 2] * mdi2lmp_force;
}
// optionally add forces to owned atoms
// use atomID of local atoms to index into ordered buf3

5
src/MDI/mdi_plugin.cpp
View File

@ -86,8 +86,9 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
plugin_args[0] = 0;
strcat(plugin_args, "-mdi \"");
strcat(plugin_args, mdi_arg);
strcat(plugin_args, "\"");
if (infile_arg) {
strcat(plugin_args, "\" -in ");
strcat(plugin_args, " -in ");
strcat(plugin_args, infile_arg);
}
if (extra_arg) {
@ -95,6 +96,8 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
strcat(plugin_args, extra_arg);
}
printf("PLUGIN ARGS %s\n",plugin_args);
// launch the MDI plugin library
// path for lib was specified in -mdi command-line arg when LAMMPS started
// this calls back to plugin_wrapper, which must issue MDI EXIT at end