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en:services:application_services:high_performance_computing:turbomole [2017/08/24 08:14]
vend
en:services:application_services:high_performance_computing:turbomole [2019/04/09 10:19]
tehlers
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 <​code>​ <​code>​
-#!/bin/sh +#!/bin/ksh 
-#BSUB -q mpi +#SBATCH ​-p medium 
-#BSUB -n 32 +#SBATCH ​-n 40 
-#BSUB -W 00:10+#SBATCH ​-10:00
  
 module purge module purge
 module load TURBOMOLE/​7.1.1 module load TURBOMOLE/​7.1.1
  
-NUMBER_OF_NODES=`echo ${LSB_HOSTS} | wc -w`+#NUMBER_OF_NODES=`echo ${LSB_HOSTS} | wc -w` 
 +NUMBER_OF_NODES=${SLURM_JOB_NUM_NODES}
  
 if (( $NUMBER_OF_NODES > 1 )); then if (( $NUMBER_OF_NODES > 1 )); then
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 fi </​code>​ fi </​code>​
 \\ \\
-It runs the MPI version of dscf in queue mpi using 32 processors for 10 minutes. Save it, for example as myjob.job, and submit it with:+It runs the MPI version of dscf in queue mpi using 40 processors for 10 minutes. Save it, for example as myjob.job, and submit it with:
  
 <​code>​ <​code>​
-bsub < myjob.job</​code>​+sbatch ​myjob.job</​code>​
 \\ \\
 In order to use the interactive setup tools for Turbomole you need to load the corresponding module in your session: In order to use the interactive setup tools for Turbomole you need to load the corresponding module in your session: