I-Pi + CP2K Calculation Hangs

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Will Borrelli

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Oct 4, 2024, 12:46:21 AM10/4/24

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Hi All,

I am trying to run i-Pi with CP2K as a driver. I would like to do MTS RPC molecular dynamics with a more expensive DFT functional for every 5th step and a cheaper functional in between.

The first CP2K calculation starts and I don't get any errors however the calculation does not progress past the initialization stage. I have let it run for several hours and it does not progress. I have attached my input.xml, CP2K input files, SLURM job submission script, and an image of the last line of the CP2K output.

Best,

Will

electron_fully_periodic.inp

sub_par.sh

efp_long.inp

cp2k_output.png

efp_short.inp

input.xml

Venkat Kapil

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Oct 7, 2024, 1:57:44 PM10/7/24

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Hi will,

I think the issue could be

   mpiexec cp2k.psmp -i efp_short.inp -o efp_short.out     
echo "Running long..."
    mpiexec cp2k.psmp -i efp_long.inp -o efp_long.out 

that mpiexec cp2k.psmp -i efp_short.inp -o efp_short.out runs in the foreground. Hence, mpiexec cp2k.psmp -i efp_long.inp -o efp_long.out will run only when the previous command terminates.

You can run the first one in the background:

mpiexec cp2k.psmp -i efp_short.inp -o efp_short.out &
echo "Running long..."
mpiexec cp2k.psmp -i efp_long.inp -o efp_long.out