ICODE-ADC/lammps
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fixed missing initialization of xpbc as well as deallocation in constructor

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This commit is contained in:
Rene Halver
2018-08-21 17:29:38 -06:00
parent c23534019c
commit bfd711ad12
1 changed files with 7 additions and 3 deletions
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10
src/USER-SCAFACOS/scafacos.cpp
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@ -74,6 +74,7 @@ Scafacos::Scafacos(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
initialized = 0;
maxatom = 0;
xpbc = NULL;
epot = NULL;
efield = NULL;
}
@ -84,6 +85,7 @@ Scafacos::~Scafacos()
{
delete [] method;
memory->destroy(xpbc);
memory->destroy(epot);
memory->destroy(efield);
@ -221,10 +223,12 @@ void Scafacos::compute(int eflag, int vflag)
// pack coords into xpbc and apply PBC
memcpy(xpbc,&x[0][0],3*nlocal*sizeof(double));
int j = 0;
//int j = 0;
for (int i = 0; i < nlocal; i++) {
domain->remap(&xpbc[j]);
j += 3;
if (domain->xperiodic) domain->remap(&xpbc[3*i]);
if (domain->yperiodic) domain->remap(&xpbc[3*i+1]);
if (domain->zperiodic) domain->remap(&xpbc[3*i+2]);
//j += 3;
}
// if simulation box has changed, call fcs_tune()