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Error with restarting LAMMPS simulation with PLUMED and SHAKE #924
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There seems to be an issue with restart when a bias acts on the energy and the simulation is NPT.
Upon restart I get a huge spike in the pressure (from 380 to -10^227) and the simulation breaks. If I turn off the barostat and do NVT, I still get the pressure spike, but the simulation continues without issues. |
Hi @invemichele, we had never seen this error before. I believe it should be due to recent changes in either LAMMPS or Plumed. Did you test the same versions @ppegolo used? That is to say, LAMMPS (v. 23 Jun 2022) and PLUMED (v. 2.8.1). Thanks. |
yes, I used the latest LAMMPS stable (v. 23 Jun 2022) and let it download PLUMED (v. 2.8.1) |
I also tried LAMMPS v. 29 Sep 2021 with PLUMED 2.7.4 with Michele's minimal setup and I get the same error. |
It might be connected to how the virial is handled in a restart... Maybe related to shake? see here. |
Yes, the error is related to shake. Removing shake (and reducing the time-step) makes the error disappear. |
I did the following test: add |
Ah, I see. I'm not sure it's related, but in NVT simulations the |
Dear developers,
there seems to be an issue with restarting a LAMMPS simulation that uses both PLUMED and the SHAKE algorithm.
When I try to restart a biased simulation from a LAMMPS restart file, I immediately receive the error
Non-numeric box dimensions - simulation unstable
. If the simulation had continued from the same point without restarting, I would not have encountered this error at this stage.I have attached a ZIP archive with the LAMMPS (v. 23 Jun 2022) and PLUMED (v. 2.8.1) input files for reproducing the error.
The error appears when running step 4.
Does anybody have any idea if this is a bug of some sort?
Thanks,
Paolo
error_restart.zip
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