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ADF: Difference between revisions
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(fix example module load cmd) |
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#SBATCH --output=adf_test-%j.log # output file | #SBATCH --output=adf_test-%j.log # output file | ||
module load adf/2019. | module unload openmpi | ||
module load adf/2019.305 | |||
ADF adf_test.inp | ADF adf_test.inp | ||
}} | }} | ||
| Line 236: | Line 237: | ||
#SBATCH --output=GO_H2O_%j.log # output file | #SBATCH --output=GO_H2O_%j.log # output file | ||
module unload openmpi | |||
module load adf/2019.305 | module load adf/2019.305 | ||
bash GO_H2O.run # run the shell script | bash GO_H2O.run # run the shell script | ||
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<!--T:28--> | <!--T:28--> | ||
The same procedure applies to BAND jobs, see band_test.inp and band_test.sh examples under | The same procedure applies to BAND jobs, see band_test.inp and band_test.sh examples under | ||
/home/jemmyhu/tests/test_ADF/2019.305/test_band | /home/jemmyhu/tests/test_ADF/2019.305/test_band/ | ||
==Running SCM-GUI== <!--T:30--> | ==Running SCM-GUI== <!--T:30--> | ||