[server@localhosttest1]$ orca t.inp>t.out
/home/app/orca610/bin/orca_startup_mpi:error while loading shared libraries: libmpi.so.40: cannot open shared objectfile: No such file or directory
/home/app/orca610/bin/orca_startup_mpi:error while loading shared libraries: libmpi.so.40: cannot open shared objectfile: No such file or directory
/home/app/orca610/bin/orca_startup_mpi:error while loading shared libraries: libmpi.so.40: cannot open shared objectfile: No such file or directory
......
--------------------------------------------------------------------------
Primary job terminatednormally, but 1 process returned
a non-zero exitcode. Per user-direction, the job has been aborted.
[size=13.3333px]--------------------------------------------------------------------------
[size=13.3333px]/home/app/orca610/bin/orca_startup_mpi: error while loading shared libraries: libmpi.so.40: cannot open shared object file: No such file or directory
[size=13.3333px][file orca_tools/qcmsg.cpp, line 394]:
.... aborting the run
查了很多关于“Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted.”帖子，
起初以为是mpi版本的问题，所以将4.1.8版本的mpi换成4.1.6，但是在提交测试作业依然出现同样的报错；另外也有说是任务内存设置过大的问题，尝试将内存和核数降低（%maxcore 1000 %pal nprocs 4 end）也无法解决问题；
束手无策的情况下将整条信息复制到google中搜索解决办法，AI倒是提供了一个解决办法，添加环境变量：
export LD_LIBRARY_PATH="/path/to/mpi/lib:$LD_LIBRARY_PATH"
于是我尝试在.bashrc中#openmpi相关的环境变量中添加如下两行环境变量：
复制原有的两行环境变量
export PATH=/home/app/openmpi416/bin:$PATH
export LD_LIBRARY_PATH=/home/app/openmpi416/bin:$LD_LIBRARY_PATH
并将其中的bin文件夹改成lib
export PATH=/home/app/openmpi416/lib:$PATH
export LD_LIBRARY_PATH=/home/app/openmpi416/lib:$LD_LIBRARY_PATH
最终的#openmpi环境变量如下：
），跟大家分享经验：
好的，感谢社长，还是自己太马虎了。