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Selecting the Correct Gaussian Module
Version | Cluster | |
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gaussian/16.AVX2.b01 | beartooth, teton | This module is compiled for AVX2 compatible nodes - which can only be used on the |
gaussian/16.AVX.b01 | teton | This module is compiled for AVX compatible nodes - which can be used across all nodes on Teton. |
gaussian/103 | teton | This module provides access to the Gaussian 09 Chemistry software. |
Read Advanced Vector Extensions for an introduction to the difference between AVX and AVX2.
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The amount of memory you require is a bit of a dark-art and will depend on your input files and number of cores requested, so this does take an element of experimenting and analysis.
The freqmem utility takes parameters for a frequency calculation and determines the amount of memory required to complete all steps in one pass for maximum efficiency. Use this to approximate memory requirements.
According to the Gaussian 16 Rev. C.01 Release Notes under the Parallel Perf. tab: The memory allocation section recommends setting
%mem
to half the total memory you allocate for your job. Or, in other words, once you've approximated your memory needs for gaussian, then within the batch script request twice as much.
Potential Issues
galloc: could not allocate memory.: Cannot allocate memory
If you get an error of the form:
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Then you need to increase the amount of memory you are requesting.
Either increase the mem-per-cpu
or mem values you are definining
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If the amount is over 120G we’d recommend moving from the teton
partition to the teton-cascade
which can provide up to 760G on some of the compute nodes.
Error: illegal instruction, illegal opcode - Check module and selected partition
If you get an error of the form below:
Code Block | language | py|
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Then you have likely loaded the AVX2 module but have not explicitly requested to use the Teton partition.
Add #SBATCH --partition=teton
or teton
to -cascade
to your slurm related script.
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