bug: VASP6.2.1 on GPU - internal error in: us.F at line: 1339

[jonnyli]

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.

Code: Select all

-----------------------------------------------------------------------------
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     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

I've attached my INCAR, KPOINTS, POSCAR, and POTCAR for that specific ionic step.

Any help would be appreciated.

Thanks!

[alexey.tal]

Dear jonnyli,

Do you only get this error when you run this job on GPUs or is it reproducible on CPUs?
Could you please provide the output files OUTCAR and stdout?