tx258/lammps-gran-kokkos
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Revert "before changing box settings, it must be initialized at least once"

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Looking for alternate solution since this change has
too many unwanted side effects.

This reverts commit 2e85233b11.
This commit is contained in:
Axel Kohlmeyer
2022-01-18 08:30:54 -05:00
parent 2e85233b11
commit c1f7685c98
1 changed files with 5 additions and 7 deletions
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12
src/change_box.cpp
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@ -24,7 +24,6 @@
#include "lattice.h"
#include "modify.h"
#include "output.h"
#include "update.h"
#include <cmath>
#include <cstring>
@ -202,11 +201,8 @@ void ChangeBox::command(int narg, char **arg)
scale[0] = domain->lattice->xlattice;
scale[1] = domain->lattice->ylattice;
scale[2] = domain->lattice->zlattice;
} else scale[0] = scale[1] = scale[2] = 1.0;
// enforce initialization if there has not one before
if (!update->first_update) lmp->init();
}
else scale[0] = scale[1] = scale[2] = 1.0;
// perform sequence of operations
// first insure atoms are in current box & update box via shrink-wrap
@ -286,7 +282,9 @@ void ChangeBox::command(int narg, char **arg)
} else if (ops[m].style == BOUNDARY) {
domain->set_boundary(3,&arg[ops[m].boundindex],1);
if (domain->dimension == 2 && domain->zperiodic == 0)
error->all(FLERR, "Cannot change box z boundary to non-periodic for a 2d simulation");
error->all(FLERR,
"Cannot change box z boundary to "
"non-periodic for a 2d simulation");
domain->set_initial_box();
domain->set_global_box();
domain->set_local_box();