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fix memory leak due to virial_lmp

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This commit is contained in:
Michele Invernizzi
2018-11-28 00:35:47 +01:00
parent c0ab126e77
commit 55654ca68e
1 changed files with 19 additions and 13 deletions
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20
src/USER-PLUMED/fix_plumed.cpp
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@ -410,8 +410,8 @@ void FixPlumed::post_force(int /* vflag */)
p->cmd("getBias",&bias); p->cmd("getBias",&bias);
// Pass virial to plumed // Pass virial to plumed
// If energy is needed virial_plmd is equal to Lammps' virial // If energy is needed plmd_virial is equal to Lammps' virial
// If energy is not needed virial_plmd is initialized to zero // If energy is not needed plmd_virial is initialized to zero
// In the first case the virial will be rescaled and an extra term will be added // In the first case the virial will be rescaled and an extra term will be added
// In the latter case only an extra term will be added // In the latter case only an extra term will be added
p->cmd("setVirial",&plmd_virial[0][0]); p->cmd("setVirial",&plmd_virial[0][0]);
@ -470,25 +470,31 @@ void FixPlumed::post_force(int /* vflag */)
plmd_virial[0][1]=-virial_lmp[3]; plmd_virial[0][1]=-virial_lmp[3];
plmd_virial[0][2]=-virial_lmp[4]; plmd_virial[0][2]=-virial_lmp[4];
plmd_virial[1][2]=-virial_lmp[5]; plmd_virial[1][2]=-virial_lmp[5];
} else {
virial_lmp = new double[6];
for (int i=0;i<6;i++) virial_lmp[i] = 0.;
} }
// do the real calculation: // do the real calculation:
p->cmd("performCalc"); p->cmd("performCalc");
// retransform virial to lammps representation and assign it to this // retransform virial to lammps representation and assign it to this
// fix's virial. Plumed is giving back the full virial and therefore // fix's virial. If the energy is biased, Plumed is giving back the full
// we have to subtract the initial virial i.e. virial_lmp. // virial and therefore we have to subtract the initial virial i.e. virial_lmp.
// The vector virial contains only the contribution added by plumed. // The vector virial contains only the contribution added by plumed.
// The calculation of the pressure will be done by a compute pressure // The calculation of the pressure will be done by a compute pressure
// and will include this contribution. // and will include this contribution.
if (plumedNeedsEnergy) {
virial[0] = -plmd_virial[0][0]-virial_lmp[0]; virial[0] = -plmd_virial[0][0]-virial_lmp[0];
virial[1] = -plmd_virial[1][1]-virial_lmp[1]; virial[1] = -plmd_virial[1][1]-virial_lmp[1];
virial[2] = -plmd_virial[2][2]-virial_lmp[2]; virial[2] = -plmd_virial[2][2]-virial_lmp[2];
virial[3] = -plmd_virial[0][1]-virial_lmp[3]; virial[3] = -plmd_virial[0][1]-virial_lmp[3];
virial[4] = -plmd_virial[0][2]-virial_lmp[4]; virial[4] = -plmd_virial[0][2]-virial_lmp[4];
virial[5] = -plmd_virial[1][2]-virial_lmp[5]; virial[5] = -plmd_virial[1][2]-virial_lmp[5];
} else {
virial[0] = -plmd_virial[0][0];
virial[1] = -plmd_virial[1][1];
virial[2] = -plmd_virial[2][2];
virial[3] = -plmd_virial[0][1];
virial[4] = -plmd_virial[0][2];
virial[5] = -plmd_virial[1][2];
}
// Ask for the computes in the next time step // Ask for the computes in the next time step
// such that the virial and energy are tallied. // such that the virial and energy are tallied.