gamess做能量分解加赝势后不出能量分解的部分

ytdx

请各位老师指导

sobereva

末尾有报错，MEMDDI不够
DDI array 1 will require 281 MWords more.
Therefore, increase MEMDDI by at least 2 MWords.

This job may still require additional DDI arrays,
so execution of EXETYP=CHECK is recommended.

    THIS CALCULATION IS RUNNING WITH MWORDS=   80, MEMDDI=     200, AND P=    4
MEMORY USAGE PER CPU IS 8*(MWORDS + MEMDDI/P)/1024 =    1.0 GBYTES.

MINIMAL REQUIREMENT FOR THIS RUN IS MWORDS=    8, MEMDDI=     283.
FOR P=    4, THE MEMORY USAGE PER CPU(CORE) WOULD BE    0.6 GBYTES.

把memddi再增加一些再试。
传这样较大输出文件时请先压缩，以节省服务器空间，且降低下载耗时

ytdx

sobereva 发表于 2017-3-21 19:04
末尾有报错，MEMDDI不够
DDI array 1 will require 281 MWords more.
Therefore, increase MEMDDI by at  ...

谢谢老师，问题已解决。