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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。
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SCF ITERATIONS
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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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