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Commit 28c37ef0 authored by Branislav Jansik's avatar Branislav Jansik
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Update gaussian.md

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4 merge requests!368Update prace.md to document the change from qprace to qprod as the default...,!367Update prace.md to document the change from qprace to qprod as the default...,!366Update prace.md to document the change from qprace to qprod as the default...,!323extended-acls-storage-section
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...@@ -113,11 +113,12 @@ If multi node computation is intended, Include the **%UseSSH keyword**, as well. ...@@ -113,11 +113,12 @@ If multi node computation is intended, Include the **%UseSSH keyword**, as well.
``` ```
GPU accelerated caclulations on the **DGX-2** are supported GPU accelerated caclulations on the **DGX-2** are supported
with Gaussian binary module. with Gaussian binary module.
```bash ```bash
$ ml Gaussian/16_rev_c0-binary $ ml Gaussian/16_rev_c0-binary
``` ```
In the input file Link0 header section, modify the %CPU keyword to 48 cores and the %GPUCPU keyword to 16 GPU accelerators. Omit the Linda. In the input file Link0 header section, modify the %CPU keyword to 48 cores and the %GPUCPU keyword to 16 GPU accelerators. Omit the Linda.
```bash ```bash
...@@ -126,7 +127,6 @@ In the input file Link0 header section, modify the %CPU keyword to 48 cores and ...@@ -126,7 +127,6 @@ In the input file Link0 header section, modify the %CPU keyword to 48 cores and
%Mem=512GB %Mem=512GB
``` ```
### Example Input File ### Example Input File
This example input file sets water molecule geometry optimization and vibrational frequencies computation This example input file sets water molecule geometry optimization and vibrational frequencies computation
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