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initial implementation of minimizer support in fix shake/rattle

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This commit is contained in:
Axel Kohlmeyer
2022-04-30 19:03:28 -04:00
parent 87b0939fe7
commit a7b6dc7b59
6 changed files with 249 additions and 166 deletions
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21
src/fix_restrain.cpp
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@ -19,17 +19,18 @@
#include "fix_restrain.h"
#include <cmath>
#include <cstring>
#include "atom.h"
#include "force.h"
#include "update.h"
#include "domain.h"
#include "comm.h"
#include "respa.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "respa.h"
#include "update.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
using namespace FixConst;
@ -271,14 +272,12 @@ void FixRestrain::restrain_bond(int m)
if (newton_bond) {
if (i2 == -1 || i2 >= nlocal) return;
if (i1 == -1)
error->one(FLERR,"Restrain atoms {} {} missing on "
"proc {} at step {}", ids[m][0],ids[m][1],
error->one(FLERR,"Restrain atoms {} {} missing on proc {} at step {}", ids[m][0],ids[m][1],
comm->me,update->ntimestep);
} else {
if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return;
if (i1 == -1 || i2 == -1)
error->one(FLERR,"Restrain atoms {} {} missing on "
"proc {} at step {}", ids[m][0],ids[m][1],
error->one(FLERR,"Restrain atoms {} {} missing on proc {} at step {}", ids[m][0],ids[m][1],
comm->me,update->ntimestep);
}