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标题: 求助：集群跨节点并行ORCA4.1.2失败 [打印本页]

作者
Author: LJF 时间: 2019-8-17 22:45
标题: 求助：集群跨节点并行ORCA4.1.2失败
本帖最后由 LJF 于 2019-8-18 19:03 编辑

ORCA4.1.2，在集群上运行，一个节点只有双核，所以希望在多个节点上跑，但每次都会有如下报错。求教。

--------------
SCF ITERATIONS
--------------
ITER    Energy       Delta-E       Max-DP    RMS-DP    [F,P]    Damp
            ***  Starting incremental Fock matrix formation  ***
[file orca_scf/scffck.cpp, line 402, Process 2]: Error (ORCA_SCF): failed to store the Coulomb matrix

[file orca_scf/scffck.cpp, line 402, Process 3]: Error (ORCA_SCF): failed to store the Coulomb matrix

ORCA finished by error termination in SCF
Calling Command: mpirun -np 4  /nfs-share/home/orca412/orca_scf_mpi /nfs-share/home/orcajobs/test0/test0.gbw b /nfs-share/home/orcajobs/test0/test0
[file orca_tools/qcmsg.cpp, line 458]:
  .... aborting the run

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