bug: VASP6.2.1 on GPU - internal error in: us.F at line: 1339
Posted: Thu Aug 10, 2023 10:12 pm
I'm running VASP6.2.1 on the GPUs at NERSC (Perlmutter). I'm running atomic relaxation calculations on some supercells and for seemingly random configurations, I get the following error.
I've attached my INCAR, KPOINTS, POSCAR, and POTCAR for that specific ionic step.
Any help would be appreciated.
Thanks!
Code: Select all
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| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: us.F at line: 1339 |
| |
| internal ERROR SETYLM_AUG: -55 -55 34 64 -56 2 -56 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
Warning: ieee_invalid is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Any help would be appreciated.
Thanks!