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doku:gaussian09 [2022/01/26 10:15] – ↷ Page moved from admin:gaussian09 to doku:gaussian09 goldenberg | doku:gaussian09 [2024/07/11 09:15] (current) – [VSC-3: submission of Gaussian jobs] grokyta | ||
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The compiliation procedure discussed in this [[http:// | The compiliation procedure discussed in this [[http:// | ||
- | < | + | **Note:** |
- | In order to use Gaussian the user has to be <html> < | + | In order to use Gaussian the user has to be **<color #ed1c24>member of the Gaussian user group.</color>** Please, __**[[doku: |
- | ===== VSC-3: | + | ===== submission of Gaussian jobs ===== |
- | Sample submit script | + | Sample submit script for slurm, g09_job.sh: |
< | < | ||
#!/bin/bash | #!/bin/bash | ||
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< | < | ||
- | ===== .bashrc entry for Gaussian Rev A.02 ===== | ||
- | |||
- | == VSC-2: == | ||
- | < | ||
- | # for Gaussian Rev A.02: | ||
- | export g09root=/ | ||
- | export GAUSS_SCRDIR="/ | ||
- | |||
- | . $g09root/ | ||
- | </ | ||
- | ===== .bashrc entry for Gaussian Rev C.01 ===== | ||
- | |||
- | |||
- | == VSC-1: == | ||
- | < | ||
- | # for Gaussian Rev C.01: | ||
- | export g09root=/ | ||
- | export GAUSS_SCRDIR=/ | ||
- | |||
- | . $g09root/ | ||
- | </ | ||
- | |||
- | == VSC-2:== | ||
- | For Gaussian Rev C.01 (pgi compiler): | ||
- | < | ||
- | export g09root=/ | ||
- | export GAUSS_SCRDIR="/ | ||
- | |||
- | . $g09root/ | ||
- | </ | ||
- | For Gaussian Rev C.01 (intel compiler): | ||
- | < | ||
- | export g09root=/ | ||
- | export GAUSS_SCRDIR="/ | ||
- | |||
- | . $g09root/ | ||
- | </ | ||
- | |||
- | ===== .bashrc entry for Gaussian Rev D.01 ===== | ||
- | |||
- | == VSC-2:== | ||
- | < | ||
- | # for Gaussian Rev D.01: | ||
- | export g09root=/ | ||
- | export GAUSS_SCRDIR=/ | ||
- | . $g09root/ | ||
- | </ | ||
- | ==== Benchmarks for Gaussian 09 on VSC-2 ==== | ||
- | [[doku: | ||
===== Gaussian 09 Revision C.01 Release Notes ===== | ===== Gaussian 09 Revision C.01 Release Notes ===== |