Hi,
I am running some simulations for homologous proteins.
As part of my protocol, I run:
- Minimization: 10,000 steps
- NVT equilibration: 10,000 steps and restraints in all protein atoms
- NPT equilibration: 10,000 steps and restraints in all protein atoms (k=10)
- NPT equilibration: 10,000 steps and restraints in all backbone protein
atoms (k=10)
- NPT equilibration: 10,000 steps and w/o restraints
- Production run at 300 K
I'm getting an error right after minimization, in the NVT step.
Error: an illegal memory access was encountered launching kernel
kClearForces
The NVT equilibration starts but does not proceed. See the nvt.log file
attached.
Is this a common error? What can I do to solve this?
Regards,
--
*Állan*
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- application/octet-stream attachment: nvt.log
Received on Sun Feb 27 2022 - 17:30:03 PST
