This describes the use of ATAT which 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.

The user must make sure to be using one of their subdirectories on lustre, that is /mnt/lustre/users/<userid>/

One needs the following files:

1. maps.pbs

2. runstruct_qe

3. lat.in

4. qe.param

5. A directory named for example “Pseudo” containing the required pseudopotential files

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.

2. Choose appropriate walltime.

3. Choose queue, “smp” if one is using only one node, “normal” if one is using more.

4. Make sure to edit the name of the lustre directory used for the standard “error” and standard “output” files.

5. The modules are loaded. One would need the same modules if using an interactive job on a compute node.

6. Edit in your working directory, normally the same directory as in 4 above (the “pushd” line).

7. Edit in the same working directory in the pollmach command (ATAT seems to always to want to use one's home directory).

8. I've included the “touch stop” in order to stop maps just in case it does not stop itself when walltime is exceeded.

One needs to edit the file “runstruct_qe” appropriately:

1. The appropriate PseudoDIR (it could remain as one used for all jobs).

2. The appropriate choises for the QE setings of cutoffs and degauss. My choices here are quite arbitrary and not best for you to use except maybe for testing. 3. The parameter file name and directory, most likely in your working directory.

4. Note QE will run over all the specified nodes, while maps is likely to use one core of the first node chosen. The QE jobs appear to run sequentially, that is one at a time, and not simultaneously.