cc_staff
653
edits
GAMESS-US: Difference between revisions
Jump to navigation
Jump to search
→Memory
(→Memory) |
(→Memory) |
||
| Line 83: | Line 83: | ||
This is a two-step process: | This is a two-step process: | ||
First one needs to request memory for the job via the Slurm submission | |||
script. Using <code>--mem-per-cpu=4000M</code> is a reasonable value, | script. Using <code>--mem-per-cpu=4000M</code> is a reasonable value, | ||
as it's compatible with the memory to CPU core ratio on the base nodes. | as it's compatible with the memory to CPU core ratio on the base nodes. | ||
Reqesting more than that will either cause the jobs to wait for being | Reqesting more than that will either cause the jobs to wait for being | ||
started on a large-memory node or being charged for CPUs it didn't | started on a large-memory node or being charged for CPUs it didn't | ||
actually used. | actually used. | ||
Next, in the <code>$SYSTEM group</code> of the input file one needs to define | |||
the <code>MWORDS</code> and <code>MEMDDI</code> options. This will tell | the <code>MWORDS</code> and <code>MEMDDI</code> options. This will tell | ||
GAMESS how much memory it is allowed to use. | GAMESS how much memory it is allowed to use. | ||
| Line 97: | Line 97: | ||
to 1024*1024 words), where a word is defined as 64 bits. | to 1024*1024 words), where a word is defined as 64 bits. | ||
<code>MEMDDI</code> is the grand total memory needed for the distributed | <code>MEMDDI</code> is the grand total memory needed for the distributed | ||
data interface (DDI) storage, given in units of 1,000,000 words. | data interface (DDI) storage, given in units of 1,000,000 words. | ||
The memory required on each processor core for a run using p CPU-cores | The memory required on each processor core for a run using p CPU-cores | ||
is therefore MEMDDI/p + MWORDS. Please refer to the <code>$SYSTEM group</code> | is therefore MEMDDI/p + MWORDS. Please refer to the <code>$SYSTEM group</code> | ||
section in the GAMESS documentation<ref name="gamess-input" />. | section in the GAMESS documentation<ref name="gamess-input" />. | ||