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 db2765935a86b3d1960c5cb4bfcbf2bde8cc5b06..e16ec8bdb5410014d8bfc1411087e50a4d50dfab 100644 --- a/doc.zih.tu-dresden.de/docs/software/nanoscale_simulations.md +++ b/doc.zih.tu-dresden.de/docs/software/nanoscale_simulations.md @@ -117,7 +117,7 @@ We have a general description about [how to utilize workspaces for your I/O intensive jobs](../data_lifecycle/workspaces.md). However hereafter we have an example on how that might look like for Gaussian: -!!! example "Using Workspaces with Gaussian" +???+ example "Using workspaces with Gaussian" ``` #!/bin/bash @@ -146,9 +146,11 @@ However hereafter we have an example on how that might look like for Gaussian: # Check allocation. test -z "${GAUSS_SCRDIR}" && echo "Error: Cannot allocate workspace ${COMPUTE_DIR}" && exit 1 + # Change to workspace directory and execute application cd ${GAUSS_SCRDIR} srun g16 < "${INPUTFILE}" > logfile.log + # Save result files into user home # Compress results with bzip2 (which includes CRC32 Checksums) bzip2 --compress --stdout -4 "${GAUSS_SRCDIR}" > ${HOME}/gaussian_job-${SLURM_JOB_ID}.bz2 RETURN_CODE=$?