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.