Why NWChem does multiple energy calculation when it should be only one?

Máximo Ramírez

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Nov 6, 2021, 11:09:39 AM11/6/21

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I'm using NWChem to make some energy calculation, but I noting something strange in the output:

I have running task pspw energy with file attached, but the output shows

== Energy Calculation ==

When it should be only one block per run. Note that all energy calculations reach the convergence.

Has anyone with some experience with NWChem knows how can be correct this?

I'm using NWChem 7.0.2

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Maximo

Eric Bylaska

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Nov 6, 2021, 11:21:44 AM11/6/21

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When starting from scratch, the calculation first runs a calculation at a lower cutoff energy, and then successively higher cutoff energies until the requested (or default cutoff) energy is reached. Typically this will result in three energy calculations.

When a movecs is already present, the code doesn’t run with lower cutoff energies.

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Máximo Ramírez

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Nov 6, 2021, 5:28:55 PM11/6/21

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Thanks Dear Bylaska,

In the same order, the second and third energy calculation shows:

Generated formatted_filename: ./perm/Al.vpp
Error reading psi - bad grid
nfft :                   24                   24                   24
ngrid:                   28                   28                   28
Error reading psi - bad grid
nfft :                   24                   24                   24
ngrid:                   28                   28                   28
Error reading psi - bad grid

Can this produce bad results?

Eric Bylaska

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Nov 6, 2021, 7:20:45 PM11/6/21

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No. It’s just letting you know the fft grid is being increased (as the cutoff energy is increasing).

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Edoardo Aprà

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Nov 6, 2021, 9:18:35 PM11/6/21

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Could you upload the output file?

Máximo Ramírez

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Nov 7, 2021, 9:48:03 AM11/7/21

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Yes, see it attached!

Al_fcc_energy.log

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