并行效率问题

[Jiewang11]

Details

在LSF超算系统上，对135原子体系进行结构优化计算
下面的附件处无法使用，暂时无法上传具体文件
调用了24核。48核，72核分别进行计算，但是计算速度都约是20秒/电子步
尝试使用kapr参数，但是基本没有多少提速效果。
难道对于这样的体系，使用24核计算就已经达到了计算的上限速度了吗？

部分计算参数如下

System variables

calculation relax
symmetry 0
kspacing 0.14 # unit in 1/bohr
precision double # or single
kpar 2
vdw_method d3_0
dft_functional PBE
basis_type lcao

超算提交脚本如下
#!/bin/bash
#BSUB -J abacus_test2
#BSUB -q mpi
#BSUB -n 24
#BSUB -o job.out
#BSUB -e job.err

加载环境

#source /share/home/xswu/wangjie/abacus/abacus_load.sh
export OMP_NUM_THREADS=1
export MKL_NUM_THREADS=1
export OPENBLAS_NUM_THREADS=1

并行运行

mpirun abacus > log

这里mpirun abacus > log不能使用mpirun -np 24 abacus > log,否则就会报错
prterun was unable to find the specified executable file, and therefore did not launch the job. This error was first reported for process rank 24; it may have occurred for other processes as well. NOTE: A common cause for this error is misspelling a prterun command line parameter option (remember that prterun interprets the first unrecognized command line token as the executable). Node: c60n11 Executable: /share/home/xswu/wangjie/abacus/abacus-develop-LTS/bin/abacus

Task list for Issue attackers (only for developers)

• Reproduce the performance issue on a similar system or environment.
• Identify the specific section of the code causing the performance issue.
• Investigate the issue and determine the root cause.
• Research best practices and potential solutions for the identified performance issue.
• Implement the chosen solution to address the performance issue.
• Test the implemented solution to ensure it improves performance without introducing new issues.
• Optimize the solution if necessary, considering trade-offs between performance and other factors (e.g., code complexity, readability, maintainability).
• Review and incorporate any relevant feedback from users or developers.
• Merge the improved solution into the main codebase and notify the issue reporter.