HSE calculations stops with BUG report
Posted: Mon Jan 30, 2023 11:36 am
I am running an HSE calculations. Some of the calculations stopped with the following report:
I have not yet investigated in more detail what may have caused this. The only thing that I DO know is that other calculations (including calculations with the exact same setup but a k-point mesh of 7x7x1 and 8x8x1 instead of 6x6x1 DID run). I know that there have been issues with VASP on the cluster that I am using, but I believe that they are related to the use of vasp on the high memory nodes. I attach the input.
Code: vasp.6.3.0 20Jan22 (build Dec 15 2022 23:39:30) complex
toolchain used for compilation: foss-2021a
Executed on: 1 node, 32 out of 128 cpu and 256 GiB of memory in total (so 1/4 for use)
I would be grateful if someone could check whether this has to do with the particular compile or with the input.
Thank you and best regards,
Katharina
Code: Select all
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: mkpoints_full.F at line: 1170 |
| |
| internal error in SET_INDPW_FULL: insufficient memory (see wave.F |
| safeguard) 541 540 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
FFT: planning ... GRID
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: mkpoints_full.F at line: 1170 |
| |
| internal error in SET_INDPW_FULL: insufficient memory (see wave.F |
| safeguard) 541 540 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
Code: vasp.6.3.0 20Jan22 (build Dec 15 2022 23:39:30) complex
toolchain used for compilation: foss-2021a
Executed on: 1 node, 32 out of 128 cpu and 256 GiB of memory in total (so 1/4 for use)
I would be grateful if someone could check whether this has to do with the particular compile or with the input.
Thank you and best regards,
Katharina