[CP2K-user] CPASSERT failed
Bakary N'tji Diallo
diallo... at gmail.com
Tue Nov 19 18:10:46 UTC 2019
Hello all
Following the tutorial QM/MM , cp2k won’t pass the vnt equilibration step.
The run doesn’t start and stop with the error:
*******************************************************************************
* ___
*
* / \
*
* [ABORT]
*
* \___/ CPASSERT failed
*
* |
*
* O/|
*
* /| |
*
* / \
topology_input.F:493 *
*******************************************************************************
===== Routine Calling Stack =====
4 topology_control
3 fist_init
2 fist_create_force_env
1 CP2K
It seems there is something wrong with the topology file. The system,
however, did pass the minimization step.
Attached are the input and output files.
Nvt.inp:
https://drive.google.com/file/d/1olFLbnxFy55jaNzqeJgVWgpueveDmuP0/view?usp=sharing
Nvt.out:
https://drive.google.com/file/d/1czMB42IXQXi06QBRlqXDGpBZbJMkej2E/view?usp=sharing
complex.prmtop:
https://drive.google.com/file/d/1uT2pphXWRK4wG8LOvLIRnWXriWEnbb1K/view?usp=sharing
complex.inpcrd:
https://drive.google.com/file/d/1sjn8YFekQ96vjR93PJYPClNFkXW_pBtl/view?usp=sharing
Any help will be appreciated.
Best regards
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