/soft/apps/Chem/QuantumEspresso/espresso-5.1.1/bin下) 临时文件 目前默认的都是在数据所在目录下。 例子文件 可参照:/soft/apps/Chem/QuantumEspresso/espresso-5.1.1/test_Era 软件使用手册 目录:/soft/apps/Chem/QuantumEspresso/espresso-5.1.1/UserManual...
⏹平台：x86_64 ⏹CPMD目录信息 软件安装在/soft/apps/Chem/CPMD/3.17.1下 设置环境变量 ⏹.bashrc文件尾部加上：module unload mpi module load mpi/impi/4.1.3.049 module unload compiler module load compiler/intel/composer_xe_2013_sp1.0.080 export PATH=/soft/apps/Chem/CPMD/3.17.1:$PATH...
NWChem manual at https://github.com/nwchemgit/nwchem/wiki For further details see manual section: No section for this category [0] ARMCI Error: 0:sym_movecs_adapt: negative proj: Abort(-1) on node 0 (rank 0 in comm 496): application called MPI_Abort(comm=0x84000002, -1) - ...
more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_...
gov/docs/nwchem/nwchem.html 上面有NWCHEM5.1最新版的user manual 哈 大家多多交流，共同进步！
Type help to access the on-line reference manual. The gnuplot FAQ is available from <http://www.gnuplot.info/faq/> Send comments and requests for help to <gnuplot-info@lists.sourceforge.net> Send bugs, suggestions and mods to <gnuplot-bugs@lists.sourceforge.net> Terminal type set to '...
路径:/soft/apps/Chem/CPMD/3.17.1/manual.pdf 补充说明 1.用其他编译器、MPI编译的其他版本放在/soft/apps/Chem/CPMD/3.17.1/OtherBIN下,经 测试性能最好的还是/soft/apps/Chem/CPMD/3.17.1/cpmd.x; 2.3.17.1与之前的老版本对输入数据的格式要求有所区别,部分老的测试算例需经修改才能 ...