VASP控制运行内存问题

种花家的蓝兔 · 发表于 Post on 2022-9-15 21:28:44

请问各位前辈老师，VASP能不能和高斯一样，在计算过程中控制运行内存的大小啊，或者说，VASP默认的运行内存怎么看呢？VASP新手，请老师们指教

含光君 · 发表于 Post on 2022-9-15 21:39:42

MAXMEM关键词
见vaspwiki https://www.vasp.at/wiki/index.php/MAXMEM

种花家的蓝兔 · 发表于 Post on 2022-9-15 21:43:23

含光君发表于 2022-9-15 21:39
MAXMEM关键词
见vaspwiki https://www.vasp.at/wiki/index.php/MAXMEM

好的好的，感谢您

wmy · 发表于 Post on 2022-9-18 11:24:56

含光君发表于 2022-9-15 21:39
MAXMEM关键词
见vaspwiki https://www.vasp.at/wiki/index.php/MAXMEM

As of VASP.6 the default value of MAXMEM is set to 90 percent of the available memory per MPI rank. If more than one compute node is used, the minimum of all nodes is used. The available memory in RAM is estimated by searching the file "/proc/meminfo" for the entry "MemAvailable:". Note that "/proc/meminfo" is present on any Linux system and stored in RAM. In case that the file cannot be found, MAXMEM is set to 2800
请问下为什么实际计算中会超过这个这个内存然后导致进程死亡呢

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[VASP] VASP控制运行内存问题

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