diff --git a/docs.it4i/software/chemistry/gaussian.md b/docs.it4i/software/chemistry/gaussian.md index 29988760f069dc1f5313368dfdf579cd091690fe..dfc7d2e6acd7087d353c70b53e21750d3df698c7 100644 --- a/docs.it4i/software/chemistry/gaussian.md +++ b/docs.it4i/software/chemistry/gaussian.md @@ -94,9 +94,15 @@ $ echo $GAUSS_WDEF If a different amount of Linda workers is required, unset or modify the GAUSS_WDEF environment variable accordingly. -### GPU Accelerated Execution (Single Node/Multi Node) +### GPU-Accelerated Execution (Single Node/Multi Node) -On Barbora supercomputer, the GPU acceleration may be combined with the Linda parallelization. +#### Karolina + +At this time, GPU-accelereated execution on Karolina is not available, since Gaussian 16 does not support NVIDIA A100 GPUs. + +#### Barbora + +On Barbora, the GPU acceleration may be combined with the Linda parallelization. Load Linda-enabled binary module: ```bash @@ -121,8 +127,9 @@ If multi-node computation is intended, include the `%UseSSH` keyword, as well. T %UseSSH ``` -GPU accelerated calculations on the **DGX-2** are supported -with Gaussian binary module +#### DGX-2 + +GPU accelerated calculations on the **DGX-2** are supported with Gaussian binary module ```bash $ ml Gaussian/16_rev_c0-binary