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= Module = | = Module = | ||
You | You can access the MPI version of CFOUR by loading a [[Utiliser des modules/en|module]]. | ||
<source lang="bash"> | <source lang="bash"> | ||
module load | module load intel/2020.1.217 openmpi/4.0.3 cfour-mpi/2.1 | ||
</source> | </source> | ||
For the serial version, use: | |||
= | <source lang="bash"> | ||
module load intel/2020.1.217 cfour/2.1 | |||
</source> | |||
There is a mailing list as a forum for user experiences with the CFOUR program system. For how to subscribe and other information, see [http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.MailingList this page]. | There is a mailing list as a forum for user experiences with the CFOUR program system. For how to subscribe and other information, see [http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.MailingList this page]. | ||
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== Examples and job scripts == | == Examples and job scripts == | ||
<tabs> | |||
<tab name="INPUT"> | |||
{{File | |||
|name=INPUT | |||
|lang="txt" | |||
|contents= | |||
# | |||
# End of the Input file. | |||
}} | |||
</tab> | |||
<tab name="Serial job"> | |||
{{File | |||
|name=run_cfour_serial.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | |||
#SBATCH --ntasks=1 | |||
#SBATCH --mem-per-cpu=2500M # memory; default unit is megabytes. | |||
#SBATCH --time=0-00:30 # time (DD-HH:MM). | |||
# Load the module: | |||
echo "Starting run at: `date`" | |||
In the process of editing | |||
echo "Program finished with exit code $? at: `date`" | |||
}} | |||
</tab> | |||
<tab name="MPI job"> | |||
{{File | |||
|name=run_cfour_mpi.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | |||
# Load the module: | |||
echo "Starting run at: `date`" | |||
In the process of editing | |||
echo "Program finished with exit code $? at: `date`" | |||
}} | |||
</tab> | |||
</tabs> | |||
= Related links = <!--T:12--> | |||
== Mailing list == <!--T:13--> | |||