Queueing system

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear ATAT developers and users,

I have the problems when I use queueing systems to speed up the CE calculations. I got some errors and the DFT calculation hasn’t executed. I also test to run my job in single-core systems, then the job calculation runs smoothly.

Here is the [queue_script] I use
################# excutation ################################
maps -2d &
pollmach /opt/atat/bin/runstruct_vasp mpirun -machinefile $TMPDIR/machines -n $NSLOTS

I attach some error messages may be related to the issues.

[test.exxx]
Finding best structure…
done!
chl: Command not found.
cpp: Command not found.
Finding best cluster expansion…
done!
[1] + Done ( $commandtorun "$node" < /dev/null; echo Done running in $PWD on $node )
Finding best structure…
done!
chl: Command not found.
cpp: Command not found.
Finding best cluster expansion…
done!
[1] + Done ( $commandtorun "$node" < /dev/null; echo Done running in $PWD on $node )
Finding best structure…
done!
chl: Command not found.
cpp: Command not found.
Finding best cluster expansion…
done!
[1] + Done ( $commandtorun "$node" < /dev/null; echo Done running in $PWD on $node )
[1] + Done maps -2d

[vasp.out.static]
running on 72 total cores
distrk: each k-point on 72 cores, 1 groups
distr: one band on 1 cores, 72 groups
using from now: INCAR
vasp.5.3.5 31Mar14 (build Jun 22 2015 12:56:06) complex

ERROR: there must be 1 or 3 items on line 2 of POSCAR

I appreciate any advice or suggestions to solve my problems.

Thanks in advance.

2

Dear admin,

Thank you so much for your reply.

This problem related to our cluster execution, so my labmate change some commands in the queue scripts for me to implement the VASP calculation.

I really appreciate your support.

3

I’d need your ~/.machines.rc file (paste it in, not attach).
Did you edit it to reflect you cluster’s configuration?