标题: 用orca算单点能时报错 [打印本页] 作者Author: sxj-111 时间: 2024-5-26 00:13 标题: 用orca算单点能时报错 老师好，我在用orca计算单点能时出现了以下报错：
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Pair Pair Term precalculation with
RI-(ij|mn) and (im|jn) transformation
ON THE FLY
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IBatch 1 (of 1) ...
ORCA finished by error termination in MDCI
Calling Command: mpirun -np 16 /home_gkx/users/nsgkx_xll/soft/orca_5_0_3_linux_x86-64_shared_openmpi411/orca_mdci_mpi ts28a.mdciinp.tmp ts28a
[file orca_tools/qcmsg.cpp, line 465]:
.... aborting the run
考虑了内存问题，但我是在超算上提交的任务且体系较小，算其他体系都能正常结束。请老师指点一二，以下是输入和输出文件：