diff --git a/docs.it4i/software/chemistry/gaussian.md b/docs.it4i/software/chemistry/gaussian.md index 2847fc42c940cf5ae60dd979402de7cc00666be1..b196ac7c465c02beab8cb6f5ba35127ac9054efc 100644 --- a/docs.it4i/software/chemistry/gaussian.md +++ b/docs.it4i/software/chemistry/gaussian.md @@ -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 -with Gaussian binary module. +with Gaussian binary module. ```bash $ 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. ```bash @@ -126,7 +127,6 @@ In the input file Link0 header section, modify the %CPU keyword to 48 cores and %Mem=512GB ``` - ### Example Input File This example input file sets water molecule geometry optimization and vibrational frequencies computation