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请问大神能不能指点迷津？@sobereva
计算节点内存128G，orca输入文件inp为
! B3LYP D3 def2-TZVP def2/J RIJCOSX Opt Freq tightSCF grid4 gridx4 autostart miniprint
%maxcore 10240
%pal nprocs 32 end
报错信息如下
-------------------------------------------------------------------------------
ORCA SCF HESSIAN
-------------------------------------------------------------------------------
Hessian of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type ... RKS
Hartree-Fock exchange scaling ... 0.200
Number of operators ... 1
Number of atoms ... 74
Basis set dimensions ... 1644
Integral neglect threshold ... 2.5e-11
Integral primitive cutoff ... 2.5e-12
Setting up DFT Hessian calculations ...
Electron density on the grid ... found on disk
Electron density on the final grid ... found on disk
XC-Kernel on the grid ... found on disk
Building xc-kernel on the final grid ... done ( 0.2 sec)
-------------------------------------------------------
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: [[32027,1],23]
Exit code: 64
--------------------------------------------------------------------------
ORCA finished by error termination in SCF Hessian
Calling Command: mpirun -np 32 /home/bin/orca_4_1_2_linux_x86-64_openmpi215/orca_scfhess_mpi 4n1.scfhess.inp 4n1
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run
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发表于 Post on 2020-5-20 10:03:31
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楼主 Author
发表于 Post on 2020-5-20 22:43:04
后来试了试numfreq，算是能算，太慢了。