wiki.chpc.ac.za

User Tools

Site Tools

You are here: start » howto » atat
Trace: • tuxedo • atat • feko • 9000 • mpi • r • tau
howto:atat

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision 		Previous revision
howto:atat [2018/01/11 14:40]
alopis 		howto:atat [2021/12/09 16:42] (current)
Line 1: Line 1:
-====== Running ATAT (The Alloy-Theoretic Automated Toolkit)======+====== Running ATAT (The Alloy-Theoretic Automated Toolkit) ======
  
  
-This describes the use of ATAT which employs QE (Quantum Espresso 6.1.0).  Anton Lopis  11 Jan 2017+[[http://www.brown.edu/Departments/Engineering/Labs/avdw/atat/]] 
 + 
 + 
 +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).
Line 11: Line 14:
  
 ===== One needs the following files: ===== ===== One needs the following files: =====
- 
  
 1. maps.pbs 1. maps.pbs
Line 25: Line 27:
  
  
-One needs to edit the pbs submit script file maps.pbs appropriately:+===== One needs to edit the pbs submit script file maps.pbs appropriately: ===== 
 + 
 + 
 + 
 + 
  
 1.** Choose the number of nodes that QE will run most efficiently on for your size of QM problem**. In the listed example I have specified 2 nodes, however I have not checked, and perhaps only one node might have been more efficient. 1.** Choose the number of nodes that QE will run most efficiently on for your size of QM problem**. In the listed example I have specified 2 nodes, however I have not checked, and perhaps only one node might have been more efficient.
Line 45: Line 52:
  
  
-One needs to edit the file "runstruct_qe" appropriately:+===== One needs to edit the file "runstruct_qe" appropriately: ===== 
 + 
  
 1. The appropriate PseudoDIR (it could remain as one used for all jobs). 1. The appropriate PseudoDIR (it could remain as one used for all jobs).
Line 65: Line 74:
 #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
  
/app/dokuwiki/data/attic/howto/atat.1515674431.txt.gz · Last modified: 2021/12/09 16:42 (external edit)

Page Tools

Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 3.0 Unported
CC Attribution-Noncommercial-Share Alike 3.0 Unported Donate Powered by PHP Valid HTML5 Valid CSS Driven by DokuWiki