请教一下ORCA跨节点计算出错的问题

DoorBell

各位老师好！
在ORCA跨节点计算时总是出现以下错误提示：

1. Error: Cannot open input file Co4Cp4.int.tmp
   
2. 
   
3. ORCA finished by error termination in GTOInt
   
4. Calling Command: mpirun -np 80  /work/chem/Software/ORCA_411/orca_gtoint_mpi Co4Cp4.int.tmp Co4Cp4
   
5. [file orca_tools/qcmsg.cpp, line 458]:
   
6.   .... aborting the run

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1. --------------------------------------------------------------------------
   
2. Primary job  terminated normally, but 1 process returned
   
3. a non-zero exit code. Per user-direction, the job has been aborted.
   
4. --------------------------------------------------------------------------
   
5. --------------------------------------------------------------------------
   
6. mpirun detected that one or more processes exited with non-zero status, thus causing
   
7. the job to be terminated. The first process to do so was:
   
8. 
   
9.   Process name: [[22291,1],31]
   
10.   Exit code:    2
    
11. --------------------------------------------------------------------------
    
12. [file orca_tools/qcmsg.cpp, line 458]:
    
13.   .... aborting the run

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这是用于提交任务的脚本：

1. #!/bin/bash
   
2. #BSUB -q medium
   
3. #BSUB -n 80
   
4. #BSUB -e %J.err
   
5. #BSUB -o %J.out
   
6. #BSUB -R "span[ptile=40]"
   
7. hostfile=`echo $LSB_DJOB_HOSTFILE`
   
8. NP=`cat $hostfile | wc -l`
   
9. cd $LS_SUBCWD
   
10. echo -n "start time  " > time ; date >> time
    
11. 
    
12. #Setting OPENMPI paths here:
    
13. export PATH=/work/chem/Software/OpenMPI_313/bin:$PATH
    
14. export LD_LIBRARY_PATH=/work/chem/Software/OpenMPI_313/lib:$LD_LIBRARY_PATH
    
15. export LD_LIBRARY_PATH=/work/chem/Software/ORCA_411:$LD_LIBRARY_PATH
    
16. 
    
17. # Here giving the path to the ORCA binaries and giving communication protocol
    
18. export orcadir=/work/chem/Software/ORCA_411
    
19. export PATH=$orcadir:$PATH
    
20. 
    
21. #Start ORCA job. ORCA is started using full pathname (necessary for parallel execution). Output file is written directly to submit directory on frontnode.
    
22. #mpiexec.hydra -machinefile $LSB_DJOB_HOSTFILE -np $NP $orcadir/orca Co4Cp4.inp > Co4Cp4.out
    
23. $orcadir/orca Co4Cp4.inp > Co4Cp4.out

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ORCA是4.1.1，使用的OpenMPI是ORCA4.1.1对应的3.1.3，每个节点40核心。
不知道是哪里出现了问题，还请老师帮忙看一下，非常感谢！

Novice

我没有做过ORCA跨节点计算，用ORCA也不多，但是我看ORCA论坛4.1.1版的确有一些跨节点运算的错误（这个版本的主要错误），而4.1.2更新就修复了这类错误，如果你确认任务没有问题，那就把你的ORCA更新成4.1.2版试试吧。

DoorBell

Novice 发表于 2019-4-19 15:16
我没有做过ORCA跨节点计算，用ORCA也不多，但是我看ORCA论坛4.1.1版的确有一些跨节点运算的错误（这个版本 ...

果然安装4.1.2之后解决了，非常感谢！