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标题: oniom计算正常结束chk文件打不开且转换不成fchk文件 [打印本页]

作者
Author: sqpc 时间: 2019-12-11 11:48
标题: oniom计算正常结束chk文件打不开且转换不成fchk文件
本帖最后由 sqpc 于 2019-12-11 11:51 编辑

log文件显示正常结束

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下面是formchk的错误

Warning:  fchk array MMPar ICorL element       8216 has value 4588746136097898375 set to -1.
Warning:  fchk array MMPar ICorL element       8217 has value 4581625098179392347 set to -1.
Warning:  fchk array MMPar ICorL element       8219 has value 4588755541497677963 set to -1.
Warning:  fchk array MMPar ICorL element       8221 has value 4589606774855495489 set to -1.
Warning:  fchk array MMPar ICorL element       8222 has value 4578459141804735867 set to -1.
Warning:  fchk array MMPar ICorL element       8224 has value 4589390298733576547 set to -1.
Warning:  fchk array MMPar ICorL element    25176 has value 2314885530818453546 set to -1.
Warning:  fchk array MMPar ICorL element    25177 has value 2314885530818453536 set to -1.
Out-of-memory error in routine LodDer (IEnd=    320899726 MxCore=    104857600)
Use %mem=307MW to provide the minimum amount of memory required to complete this step.
谢谢大家

作者
Author: DClean 时间: 2019-12-12 21:34
utility programs出问题可参照：
http://gaussian.com/utils/
设置环境变量GAUSS_MEMDEF=xxx即可

作者
Author: sobereva 时间: 2019-12-13 23:37
巨大体系的范德华表面静电势图的快速绘制方法
http://sobereva.com/481（http://bbs.keinsci.com/thread-13140-1-1.html）
看里头关于GAUSS_MEMDEF的说明

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