diff --git a/docs.it4i/software/chemistry/gaussian.md b/docs.it4i/software/chemistry/gaussian.md index 70ba4e478e555c20062ff3627c1915571225daa1..a6b951708571b4149865b42dfc18969b8a540a86 100644 --- a/docs.it4i/software/chemistry/gaussian.md +++ b/docs.it4i/software/chemistry/gaussian.md @@ -27,20 +27,21 @@ uid=1000(user) gid=1000(user) groups=1000(user),1234(open-0-0),7310(gaussian) ## Installed Version -Gaussian is available on Karolina, Barbora, and DGX-2 systems in the latest version Gaussian 16 rev. c0 and versions 09-a02, a09-d01. +The following versions of Gaussian is available on Karolina, Barbora, and DGX-2 systems. -| Module | CPU support | GPU support | Parallelization | Note | Barbora | DGX-2 | Karolina | +| Module | CPU support | GPU support | Parallelization | Note | Barbora | DGX-2 | Karolina | |--------------------------------------|-------------|--------------|-----------------|---------------------|---------|-------| -------- | -| Gaussian/09-a02 | AVX2 | No | SMP + Linda | IT4I compiled | Yes | No | Yes | -| Gaussian/09-d01 | AVX2 | No | SMP + Linda | IT4I compiled | Yes | No | Yes | +| Gaussian/09-a02 | AVX2 | No | SMP + Linda | IT4I compiled | Yes | No | No | +| Gaussian/09-d01 | AVX2 | No | SMP + Linda | IT4I compiled | Yes | No | No | | Gaussian/16_rev_c0-binary | AVX2 | Yes | SMP | Binary distribution | Yes | Yes | No | | Gaussian/16_rev_c0-binary-Linda | AVX2 | Yes | SMP + Linda | Binary distribution | Yes | No | No | | Gaussian/16_rev_c0-CascadeLake | AVX-512 | No | SMP | IT4I compiled | Yes | No | No | | Gaussian/16_rev_c0-CascadeLake-Linda | AVX-512 | No | SMP + Linda | IT4I compiled | Yes | No | No | | Gaussian/16_rev_c0-GPU-Linda | AVX2 | Yes | SMP + Linda | IT4I compiled | Yes | No | No | | Gaussian/16_rev_c0-GPU | AVX2 | Yes | SMP | IT4I compiled | No | Yes | No | -| Gaussian/16_rev_c0-Linda | AVX2 | No | SMP + Linda | IT4I compiled | No | No | Yes | -| Gaussian/16_rev_c0 | AVX2 | No | SMP + Linda | IT4I compiled | No | No | Yes | +| Gaussian/16_rev_c0-Linda | AVX2 | No | SMP + Linda | IT4I compiled | No | No | No | +| Gaussian/16_rev_c0 | AVX2 | No | SMP + Linda | IT4I compiled | No | No | No | +| Gaussian/16_rev_c2 | AVX2 | Yes | SMP + Linda | IT4I compiled | No | No | Yes | Speedup may be observed on Barbora and DGX-2 systems when using the `CascadeLake` and `GPU` modules compared to the `binary` module. @@ -101,7 +102,7 @@ the GAUSS_WDEF environment variable accordingly. #### Karolina -Karolina is equipped with NVIDIA A100 GPUs and the Ampere architecture requires new CUDA and compiler versions which are not currently supported by Gaussian 16. As a result, GPU-accelerated execution on Karolina is currently **not available**. +Karolina is equipped with NVIDIA A100 GPUs and the Ampere architecture requires new CUDA and compiler versions which are supported by the module `Gaussian/16_rev_c2`. #### Barbora