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ZIH
hpcsupport
hpc-compendium
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7f1d62d6
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7f1d62d6
authored
2 years ago
by
Martin Schroschk
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Make example collapsable
parent
54c794f3
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Automated merge from preview to main
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Check ws allocation
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doc.zih.tu-dresden.de/docs/software/nanoscale_simulations.md
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7f1d62d6
...
@@ -117,7 +117,7 @@ We have a general description about
...
@@ -117,7 +117,7 @@ We have a general description about
[
how to utilize workspaces for your I/O intensive jobs
](
../data_lifecycle/workspaces.md
)
.
[
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:
However hereafter we have an example on how that might look like for Gaussian:
!!!
example "Using
W
orkspaces with Gaussian"
???+
example "Using
w
orkspaces with Gaussian"
```
```
#!/bin/bash
#!/bin/bash
...
@@ -146,9 +146,11 @@ However hereafter we have an example on how that might look like for Gaussian:
...
@@ -146,9 +146,11 @@ However hereafter we have an example on how that might look like for Gaussian:
# Check allocation.
# Check allocation.
test -z "${GAUSS_SCRDIR}" && echo "Error: Cannot allocate workspace ${COMPUTE_DIR}" && exit 1
test -z "${GAUSS_SCRDIR}" && echo "Error: Cannot allocate workspace ${COMPUTE_DIR}" && exit 1
# Change to workspace directory and execute application
cd ${GAUSS_SCRDIR}
cd ${GAUSS_SCRDIR}
srun g16 < "${INPUTFILE}" > logfile.log
srun g16 < "${INPUTFILE}" > logfile.log
# Save result files into user home
# Compress results with bzip2 (which includes CRC32 Checksums)
# Compress results with bzip2 (which includes CRC32 Checksums)
bzip2 --compress --stdout -4 "${GAUSS_SRCDIR}" > ${HOME}/gaussian_job-${SLURM_JOB_ID}.bz2
bzip2 --compress --stdout -4 "${GAUSS_SRCDIR}" > ${HOME}/gaussian_job-${SLURM_JOB_ID}.bz2
RETURN_CODE=$?
RETURN_CODE=$?
...
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