求助:结构优化时报错forrtl: severe (32): invalid logical unit number,

skl

我用VASP做结构优化的时候报错

根据论坛的帖子更换了mpi2015，还是不行，而且在计算节点top观察内存占用，每个线程都一直是0.1，请问这是什么原因呢


提交脚本：

1. 
   
2. #!/bin/bash
   
3. #SBATCH -n 32
   
4. #SBATCH -p standard
   
5. #SBATCH -N 1
   
6. 
   
7. ulimit -s unlimited
   
8. 
   
9. # 打印任务信息
   
10. echo "Starting job $SLURM_JOB_ID at " `date`
    
11. echo "SLURM_SUBMIT_DIR is $SLURM_SUBMIT_DIR"
    
12. echo "Running on nodes: $SLURM_NODELIST"
    
13. 
    
14. # 执行任务
    
15. ## 载入vasp
    
16. source /home/sunkailei/soft/soft-hpc/profile.d/mpi_intelmpi-5.0.2.044.sh intel64
    
17. 
    
18. echo `which mpiexec`
    
19. mpirun vasp_std > vasp.out 2>vasp.err
    
20. echo `which mpiexec`
    
21. # 任务结束
    
22. echo "Job $SLURM_JOB_ID done at " `date`
    

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提交结果：

1. Starting job 381 at  Fri Sep 8 21:39:01 CST 2023
   
2. SLURM_SUBMIT_DIR is /home/sunkailei/vasp/Sm-Fe
   
3. Running on nodes: cn9
   
4. /home/sunkailei/soft/soft-hpc/mpi/intelmpi/5.0.2.044/intel64/bin/mpiexec
   
5. /home/sunkailei/soft/soft-hpc/mpi/intelmpi/5.0.2.044/intel64/bin/mpiexec
   
6. Job 381 done at  Fri Sep 8 21:46:08 CST 2023
   

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