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标题: ORCA 双杂化泛函计算 MP2 部分出错 [打印本页]

作者
Author: indec 时间: 2018-12-30 01:35
标题: ORCA 双杂化泛函计算 MP2 部分出错
Sob 老师，最近在根据大体系弱相互作用计算的解决之道一文使用 ORCA 软件和双杂化泛函进行弱作用分析计算；输入文件如下：!RI-PWPB95 D3BJ RIJK def2-TZVP def2/JK def2-TZVP/C grid4 tightSCF
%maxcore 4000

%pal nprocs 32
end

*xyz 0 1

坐标已省略，100+ 原子，（C、N、S、O、H）
*

out 文件里，ORCA SCF 部分能够顺利收敛
            *                   SUCCESS                      *
            *          SCF CONVERGED AFTER  18 CYCLES       *

但是 MP2 部分就会持续报错

Dimension of the orbital-basis       ... 4455
Dimension of the aux-basis          ... 11045
Transformation of internal/external MOs... 0- 449 to  450-4454
Number Format for Storage             ... Double (8 Byte)
Integral mode                         ... Direct
[file orca_tools/Tool-CI/qccitrafo2.cpp, line 11019, Process 6]: Error (ORCA/RI-TRAFO): Not enough memory in RI-Trafo (need 1741.35601043701 MB)

[file orca_tools/Tool-CI/qccitrafo2.cpp, line 11019, Process 7]: Error (ORCA/RI-TRAFO): Not enough memory in RI-Trafo (need 1741.35601043701 MB)

[file orca_tools/Tool-CI/qccitrafo2.cpp, line 11019, Process 8]: Error (ORCA/RI-TRAFO): Not enough memory in RI-Trafo (need 1741.35601043701 MB)

-------------------------------------------------------
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: [[56096,1],5]
  Exit code: 12
--------------------------------------------------------------------------

ORCA finished by error termination in MP2
Calling Command: mpirun -np 32  /share/apps/ORCA/4.0.1/orca_mp2_mpi
[file orca_tools/qcmsg.cpp, line 432]:

作者
Author: sobereva 时间: 2018-12-30 04:24
核数给少点，内存给大点

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