diff --git a/doc.zih.tu-dresden.de/docs/software/nanoscale_simulations.md b/doc.zih.tu-dresden.de/docs/software/nanoscale_simulations.md index d34fa04fa4e52277f6f1540a835450c878874f58..8775f51cf0e5303768712c1270ee218b189c6160 100644 --- a/doc.zih.tu-dresden.de/docs/software/nanoscale_simulations.md +++ b/doc.zih.tu-dresden.de/docs/software/nanoscale_simulations.md @@ -64,6 +64,8 @@ please look at the [GAMESS home page](https://www.msg.chem.iastate.edu/gamess/in GAMESS is available as [modules](modules.md) within the classic environment. Available packages can be listed and loaded with the following commands: +_The module environments /hiera, /scs5, /classic and /ml originated from the taurus system are momentarily under construction. The script will be updated after completion of the redesign accordingly_ + ```console marie@login$ module load modenv/classic [...] @@ -89,8 +91,8 @@ For runs with [Slurm](../jobs_and_resources/slurm.md), please use a script like module load modenv/classic module load gamess -rungms.slurm cTT_M_025.inp /scratch/ws/0/marie-gamess -# the third parameter is the location of your scratch directory +rungms.slurm cTT_M_025.inp /data/horse/ws/0/marie-gamess +# the third parameter is the location of your horse directory ``` *GAMESS should be cited as:* "General Atomic and Molecular Electronic Structure System", @@ -122,7 +124,6 @@ However hereafter we have an example on how that might look like for Gaussian: ``` #!/bin/bash - #SBATCH --partition=haswell #SBATCH --time=96:00:00 #SBATCH --nodes=1 #SBATCH --ntasks=1