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howto:atat [2018/01/11 14:45]
alopis [One needs the following files:] 		howto:atat [2021/12/09 16:42] (current)
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 +[[http://www.brown.edu/Departments/Engineering/Labs/avdw/atat/]]
  
-This describes the use of ATAT which employs QE (Quantum Espresso 6.1.0).  Anton Lopis  11 Jan 2017+ 
 +This describes the use of ATAT on Lengau and employs QE (Quantum Espresso 6.1.0).  Anton Lopis  11 Jan 2017
  
 Please find the files at   **/apps/chpc/chem/ATAT/3.36/CHPC_Running** including pbs submission/bash script and input files (see below as well). Please find the files at   **/apps/chpc/chem/ATAT/3.36/CHPC_Running** including pbs submission/bash script and input files (see below as well).
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-====== One needs the following files: ====== +===== One needs the following files: =====
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 1. maps.pbs 1. maps.pbs
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-====== One needs to edit the pbs submit script file maps.pbs appropriately: ======+===== One needs to edit the pbs submit script file maps.pbs appropriately: ===== 
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 #PBS -m be #PBS -m be
 #PBS -M none #PBS -M none
-#PBS -o /mnt/lustre/users/alopis/ATAT_testing/out  +#PBS -o /mnt/lustre/users/alopis/ATAT_testing.out  
-#PBS -e /mnt/lustre/users/alopis/ATAT_testing/error+#PBS -e /mnt/lustre/users/alopis/ATAT_testing.error
 #PBS #PBS
  
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