[ase-users] QM/MM Run Time Error

[Saber Naserifar]

Dear users,

I am using ASE package to run QM/MM calculations.
For QM part, I use Vasp with at least 16 processors . For the MM part, I am
using Lammps with only one processor. My calculations run for a while but
after sometime I get the following run time error from the Vasp part.

I was wondering if anyone had the same experience and what it might be due
to?

srun: error: Unable to resolve "hpc-92-06": Host name lookup failure
srun: error: fwd_tree_thread: can't find address for host hpc-92-06, check
slurm.conf
srun: error: Task launch for 6212735.1571 failed on node hpc-92-06: Can't
find an address, check slurm.conf
srun: error: Application launch failed: Can't find an address, check
slurm.conf
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
srun: error: Timed out waiting for job step to complete
...
...

*raise RuntimeError('Vasp exited with exit code: %d.  ' %
exitcode)RuntimeError: Vasp exited with exit code: 62464.*

Best,
Saber
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20190831/60ebe5a0/attachment.html>