During metadynamics calculation, Desmond gives error:
--
Allowed momentum exceeded on 2 particles.
7187:
force = (-3.0580500e+04 4.4492168e+04 -7.2957642e+03)
momentum = (-2.9018593e+01 4.8549679e+01 -7.0306296e+00)
7183:
force = ( 3.0668949e+04 -4.4422215e+04 7.3239116e+03)
momentum = ( 3.0992996e+01 -4.4353527e+01 7.6161938e+00)
RECORD EXCEPTION in: dessert_localhost.localdomain.90864
::: DESSERT (short form) :::
Exception: Desmond::Failure
Context:
Momentum overflow; see stdout for information. @src/mdlib/dynamics/gpu_momentum_step.cu:116 in (unknown)
Checked in license.
Calling user-specified exit_callback() from desres::dessert::terminate_with_output
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
--
This problem can't be solved with Nvidia driver replacement (as described in Schrodinger KB).
Who have some problem and probably who knows how to fix this bug.
I don't know if this can help you. I had the similar problem and I think that this debug could have caused tha abort of my simulation.
I suggest to see here:
>>> My Desmond/FEP+/Watermap GPU jobs keep crashing with momentum overflows. What's wrong? | Schrödinger (schrodinger.com)
Article ID: 232 021
- Last Modified: October 28, 2019 - 8:36am
Isabella Romeo
Situation described in Schrodinger KB is not actual for me. This case is not linked with Nvidia drivers.
I have tried following steps:
- Changed size of simulated molecular system (buffer zone from molecule was 10 angstroms, now - 15). No effect. Momentum overflow at 15 ns time point of simulation.
- Changed forcefield from opls3 to opls2005. No effect. The same result.
- Recalculated forcefield parameters (opls3). Detected some non-parametrized torsions. In result - the same (momentum overflow).
In simulation results of crashed MTD calculation in latest frames some solvent molecules bonds are strtched. This is strange. This not depends from solvent type (water, dmso or other).
This error NOT depends from machine, gpu type, OS type (some error on ubuntu, Scientific Linux 6 and 7)
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