标题: ORCA报错orca_startup_mpi.exe ended prematurely and may have crashed [打印本页] 作者Author: moziyuan 时间: 2025-9-27 13:51 标题: ORCA报错orca_startup_mpi.exe ended prematurely and may have crashed 计算一个复合物中两者的相互作用，单点计算关键词如下
! wB97M-V def2-QZVP def2/J def2-QZVPP/C RIJCOSX strongSCF noautostart miniprint
%maxcore 6000
%pal nprocs 16 end
%cpcm
smd true
SMDsolvent "water"
end
* xyz 0 1
结果是两个单体可以完成计算，但复合物会报错如下，请问这是什么原因导致的，如何解决？
Diagonalization of the overlap matrix:
job aborted:
[ranks] message
[0-15] process exited without calling finalize
---- error analysis -----
[0-15] on DESKTOP-8N54BS0
C:\mzy\ORCA_6.1.0\orca_startup_mpi.exe ended prematurely and may have crashed. exit code 0xc0000094
---- error analysis -----
ORCA finished by error termination in Startup
Calling Command: mpiexec -np 16 C:\mzy\ORCA_6.1.0\orca_startup_mpi.exe HCP4_TC0_AB.int.tmp HCP4_TC0_AB
[file orca_tools/qcmsg.cpp, line 394]:
.... aborting the run