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测试一下用DLPNO-CCSD(T)计算但并行4核总是出现错误，输入文件如下：
-------------------------------------------------------------
! cc-pVTZ cc-pVTZ/C tightSCF dlpno-ccsd(t)
%pal nprocs 4 end
*xyz 0 1
H 0.0 0.0 0.0
H 0.0 0.0 0.9
*
-------------------------------------------------------------
错误提示为：
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[11912,1],0]
Exit code: 55
ORCA finished by error termination in MDCI
Calling Command: mpirun -np 4 /apps/chem/orca/4.0.1/orca_mdci_mpi test.mdciinp.tmp
[file orca_tools/qcmsg.cpp, line 432]:
.... aborting the run
--------------------------------------------------------------------------
但如果去掉pal4选项则可以顺利计算结束。若将方法改为 B3LYP cc-pVDZ TightSCF则用四核并行可以顺利结束。。
请问DLPNO-CCSD(T)方法并行计算需要注意什么呢？ 错误原因是什么呢？
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发表于 Post on 2018-8-28 11:06:58
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楼主 Author
发表于 Post on 2018-8-28 13:34:24