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Graham uses the Slurm scheduler; for details about submitting jobs, see [[Running jobs]]. | Graham uses the Slurm scheduler; for details about submitting jobs, see [[Running jobs]]. | ||
==== | ====Example scripts for a adf job ==== <!--T:16--> | ||
This H2O_adf.sh script is for a whole-node job. | This H2O_adf.sh script is for a whole-node job. | ||
</translate> | </translate> | ||
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|lang="text" | |lang="text" | ||
|contents=#!/bin/sh | |contents=#!/bin/sh | ||
# This is a shell script for AMS2020 | # This is a shell script for AMS2020 | ||
# You should use '$AMSBIN/ams' instead of '$ADFBIN/adf' | # You should use '$AMSBIN/ams' instead of '$ADFBIN/adf' | ||
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EndEngine | EndEngine | ||
eor | eor | ||
}} | }} | ||
<translate> | <translate> | ||
==== | ====Example scripts for a band job==== <!--T:20--> | ||
</translate> | </translate> | ||
{{File | {{File | ||
|name= | |name=SnO_EFG_band.run | ||
|lang="bash" | |lang="bash" | ||
|contents=#!/bin/sh | |contents=#!/bin/sh | ||
# The calculation of the electric field gradient is invoked by the EFG key block | # The calculation of the electric field gradient is invoked by the EFG key block | ||
# Since Sn is quite an heavy atom we use the scalar relativistic option. | # Since Sn is quite an heavy atom we use the scalar relativistic option. | ||
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Task SinglePoint | Task SinglePoint | ||
System | System | ||
FractionalCoords True | FractionalCoords True | ||
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Engine Band | Engine Band | ||
Title SnO EFG | Title SnO EFG | ||
NumericalQuality Basic ! Only for speed | |||
NumericalQuality Basic ! Only for speed | Tails bas=1e-8 ! Only for reproducibility with nr. of cores | ||
Tails bas=1e-8 ! Only for reproducibility with nr. of cores | |||
! useful for Moessbauer spectroscopy: density and coulomb pot. at nuclei | ! useful for Moessbauer spectroscopy: density and coulomb pot. at nuclei | ||
PropertiesAtNuclei | PropertiesAtNuclei | ||
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</translate> | </translate> | ||
{{File | {{File | ||
|name= | |name=SnO_EFG_band.sh | ||
|lang="bash" | |lang="bash" | ||
|contents= | |contents= | ||
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#SBATCH --mem-per-cpu=3G # memory; 3G per cpu in this example | #SBATCH --mem-per-cpu=3G # memory; 3G per cpu in this example | ||
#SBATCH --time=00-10:00 # time (DD-HH:MM) | #SBATCH --time=00-10:00 # time (DD-HH:MM) | ||
#SBATCH --output= | #SBATCH --output=SnO_EFG_band-%j.log | ||
module unload openmpi | module unload openmpi | ||
module load ams/2020.102 | module load ams/2020.102 | ||
bash | bash SnO_EFG_band.run # run the input file | ||
}} | }} | ||
<translate> | <translate> | ||
===Notes=== <!--T:26--> | ===Notes=== <!--T:26--> | ||
# The input for AMS is different from ADF, the previous | # The input for AMS is different from ADF, the previous ADF input file will not run for the new AMS. Some examples can be found in /opt/software/ams/2020.102/examples/ | ||
# Except the output .log file, other files are all in a subdirectory AMS_JOBNAME.results. If AMS_JOBNAME is not defined in the input .run file, the default name is ams.results | # Except the output .log file, other files are all saved in a subdirectory AMS_JOBNAME.results. If AMS_JOBNAME is not defined in the input .run file, the default name is ams.results | ||
# The restart file name is ams.rkf instead of the TAPLE13 in previous | # The restart file name is ams.rkf instead of the TAPLE13 in previous ADF versions. | ||
For more information, please check [https://www.scm.com/support/ SCM Support] | For more usage information, please check the manuals in [https://www.scm.com/support/ SCM Support] | ||
==Running AMS-GUI== <!--T:30--> | ==Running AMS-GUI== <!--T:30--> | ||