标题: 计算COHP时遇到OOM_Kill报错 [打印本页] 作者Author: Drizzy 时间: 2026-3-25 18:51 标题: 计算COHP时遇到OOM_Kill报错 我的WAVECAR大小为40.4GB，lobsterout和log文件如下
lobsterout
LOBSTER v5.1.1 (g++ 9.3.0)
Copyright (C) 2024 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen.
All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, P. C. Mueller, M. Pauls, L. Sann, D. Schnieders, A. L. Tchougreeff, and R. Dronskowski
starting on host ce0104.para.bscc on 2026-03-25 at 11:35:20 CST using 1 thread
detecting used PAW program... VASP
initializing PW system...
slurm-8293540.out
LOBSTER v5.1.1 (g++ 9.3.0)
Copyright (C) 2024 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen.
All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, P. C. Mueller, M. Pauls, L. Sann, D. Schnieders, A. L. Tchougreeff, and R. Dronskowski
starting on host ce0104.para.bscc on 2026-03-25 at 11:35:20 CST using 1 thread
detecting used PAW program... VASP
initializing PW system.../var/spool/slurm/d/job8293540/slurm_script: line 6: 533258 Killed lobster-5.1.1 xxx
slurmstepd: error: Detected 1 oom_kill event in StepId=8293540.batch. Some of the step tasks have been OOM Killed.