ICODE-ADC/lammps
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Added call to PLUMED with setStopFlag so that PLUMED can stop LAMMPS if it needs to. This would be needed if you were computing committors for example

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Gareth Tribello
2019-06-16 16:09:32 +01:00
parent daa53e3008
commit 98d9a9a4d2
1 changed files with 4 additions and 0 deletions
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4
src/USER-PLUMED/fix_plumed.cpp
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@ -406,6 +406,8 @@ void FixPlumed::post_force(int /* vflag */)
// pass all pointers to plumed:
p->cmd("setStep",&step);
int plumedStopCondition=0;
p->cmd("setStopFlag",&plumedStopCondition);
p->cmd("setPositions",&atom->x[0][0]);
p->cmd("setBox",&box[0][0]);
p->cmd("setForces",&atom->f[0][0]);
@ -478,6 +480,8 @@ void FixPlumed::post_force(int /* vflag */)
// do the real calculation:
p->cmd("performCalc");
if(plumedStopCondition) error->all(FLERR,"received instruction from PLUMED to stop");
// retransform virial to lammps representation and assign it to this
// fix's virial. If the energy is biased, Plumed is giving back the full
// virial and therefore we have to subtract the initial virial i.e. virial_lmp.