VASP 6.2.0 -- HSE06 Out of Memory Bug
Posted: Sun Jul 24, 2022 1:50 am
When running an HSE06 calc using vasp 6.2.0 (vasp/6.2.0-openmpi-4.0.5-intel-19.0.5.281-cuda-11.2.1) I received the following bug error:
If I increase the number of cores requested (and thus also the total memory) the HSE06 calculation runs successfully. However both the OUTCAR file and the seff job report show that very little memory was used when the job completes successfully. For example, the following was shown at the end of a successful HSE06 run after requesting 8 nodes with 27 cores each at 3GB per node.
total amount of memory used by VASP MPI-rank0 39449. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 706. kBytes
fftplans : 448. kBytes
grid : 470. kBytes
one-center: 15. kBytes
HF : 64. kBytes
nonlr-proj: 2844. kBytes
wavefun : 331. kBytes
fock_wrk : 4571. kBytes
I have attached the relevant job files for this bug, including the OUTCAR for the successful run.
Code: Select all
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| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: mkpoints_full.F at line: 1161 |
| |
| internal error in SET_INDPW_FULL: insufficient memory (see wave.F |
| safeguard) 189 188 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
total amount of memory used by VASP MPI-rank0 39449. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 706. kBytes
fftplans : 448. kBytes
grid : 470. kBytes
one-center: 15. kBytes
HF : 64. kBytes
nonlr-proj: 2844. kBytes
wavefun : 331. kBytes
fock_wrk : 4571. kBytes
I have attached the relevant job files for this bug, including the OUTCAR for the successful run.