export ASE_CP2K_COMMAND="ssh your-compute-host.com \"mpirun -np 2 /path/to/cp2k_shell.popt\""
When I run a simple calculation on H2O with ASE, i get this error:
AssertionError /home/hasan99/.local/lib/python3.7/site-packages/ase/calculators/cp2k.py:486: RuntimeWarning: CP2K-shell not ready, sending SIGTERM. warn("CP2K-shell not ready, sending SIGTERM.", RuntimeWarning)
Any thoughts?
Thank you,
Hasan.
mpirun -np 2 -mca btl ^openib cp2k_shell.popt
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b76cb734-0ac5-47f8-b10f-dee1a6aeac50%40googlegroups.com.
/path/to/cp2k_shell.popt
with the actual path to that executable on your machine:export ASE_CP2K_COMMAND="mpirun -np 2 /path/to/cp2k_shell.popt"
python
>>> from ase.calculators.cp2k import CP2K >>> from ase.build import molecule >>> calc = CP2K() >>> atoms = molecule('H2O', calculator=calc) >>> atoms.center(vacuum=2.0) >>> print(atoms.get_potential_energy())
export ASE_CP2K_COMMAND="mpirun -np 2 -mca btl ^openib /path/to/cp2k_shell.popt"
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e7abf45f-22c8-40d7-9bba-c5787ab5a688%40googlegroups.com.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e7abf45f-22c8-40d7-9bba-c5787ab5a688%40googlegroups.com.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/84ddc2bc-c096-40ce-8944-a666fb4cf229%40googlegroups.com.
Hi,
This looks like you're giving a path to a module file, not the cp2k executable. If you open that module file in a text editor it should tell you the actual path to the executable.
-T
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/7e071fb1-7f52-49fa-b859-446a2540bbbd%40googlegroups.com.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/17654d4e-b5ab-4cc0-bde5-32d7bc0c710f%40googlegroups.com.