ORCA结构优化自动退出运行

severus

问题描述：使用ORCA做基态结构优化时每次只是算了一个cycle就自动退出运行了

输入文件：
! B3LYP/G D3 ma-def2-TZVP def2/J RIJCOSX opt noautostart miniprint nopop
%maxcore 8192
%pal nprocs 6 end


输出文件提示：
ORCA finished by error termination in SCF
Calling Command: mpirun -np 6  /home/xy/orca_4_1_2/orca_scf_mpi ./xray_dimer.gbw b ./xray_dimer
[file orca_tools/qcmsg.cpp, line 458]:
  .... aborting the run

同时terminal显示：
Signal: Segmentation fault (11)
Signal code:  (128)
Failing at address: (nil)
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 3 with PID 0 on node Ada exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[file orca_tools/qcmsg.cpp, line 458]:
  .... aborting the run


感觉是mpi的问题，希望各位老师能够帮忙看一下

biogon

MPI没搞好

sobereva

maxcore根本就没必要给那么大。给这么大除非你当前机子有64GB内存而且基本空闲
本来DFT优化就耗不了多大内存