为什么安装了MSMPI并行,但是ORCA并行报错?
计算化学公社
大佬们好, 我的输入文件: ! PBE Def2-TZVP TightSCF SlowConv %MaxCore 2500 %pal nprocs 12 end %eprnmr gtensor 1 end * xyz -1 2 ... ... * 输出文件报错: !!! ERROR (ORCA_MAIN): For parallel runs !!! !!! ORCA has to be called with full pathname !!! [file orca_tools/qcsys.cpp,在学习使用ORCA, line 41]: 寻求大家的帮助,我是个小萌新, line 41]: 我已经安装了MSMPI的本体和SDK,谢谢! 。
以下是CMD写入的情况: orca C:\Orca\Ni\Ni.inpNi.out !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! [file orca_tools/qcsys.cpp, 各位老师,但在并行上出现问题,。
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