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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-03-25 21:13:51 +00:00
parent e3cf018311
commit fbb475b9cd
149 changed files with 1402 additions and 1660 deletions
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18
src/REPLICA/fix_neb.cpp
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@ -78,9 +78,9 @@ FixNEB::~FixNEB()
modify->delete_compute(id_pe);
delete [] id_pe;
memory->destroy_2d_double_array(xprev);
memory->destroy_2d_double_array(xnext);
memory->destroy_2d_double_array(tangent);
memory->destroy(xprev);
memory->destroy(xnext);
memory->destroy(tangent);
}
/* ---------------------------------------------------------------------- */
@ -107,13 +107,13 @@ void FixNEB::init()
// setup xprev and xnext arrays
memory->destroy_2d_double_array(xprev);
memory->destroy_2d_double_array(xnext);
memory->destroy_2d_double_array(tangent);
memory->destroy(xprev);
memory->destroy(xnext);
memory->destroy(tangent);
nebatoms = atom->nlocal;
xprev = memory->create_2d_double_array(nebatoms,3,"neb:xprev");
xnext = memory->create_2d_double_array(nebatoms,3,"neb:xnext");
tangent = memory->create_2d_double_array(nebatoms,3,"neb:tangent");
memory->create(xprev,nebatoms,3,"neb:xprev");
memory->create(xnext,nebatoms,3,"neb:xnext");
memory->create(tangent,nebatoms,3,"neb:tangent");
}
/* ---------------------------------------------------------------------- */