Add more printed digits to CP2K forces files

minnervva / torchdetscan

This is a tool for finding non-deterministic functions in your pytorch code.

https://github.com/minnervva/torchdetscan

MIT License

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Add more printed digits to CP2K forces files #25

Closed mtaillefumier closed 7 months ago

mtaillefumier commented 7 months ago

The .for files generated by cp2k only print 10 digits instead of the full values. It gives a lower bound to the error on the forces that might not be low enough when we train NN with these input files. (error propagation)

Locate where these files are created and change the print format to 15 digits or more.
Add an option in cp2k input files parser to set the length to high precision when needed. Leave the default value to 10 digits

mtaillefumier commented 7 months ago

Already implemented in cp2k. Adding NDIGITS 15 to the subsection PRINT of the section FORCE_EVAL does what we are searching for.

mtaillefumier commented 7 months ago

https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html#CP2K_INPUT.FORCE_EVAL.PRINT.FORCES.NDIGITS

example H2O-128

/gpfs/alpine2/chm202/proj-shared/codes/cp2k/benchmarks/QS

    363      2      H          -0.016063149692     0.008567206816    -0.016993778549
    364      2      H           0.017162943275    -0.004265567161    -0.002761728215
    365      2      H           0.007925037112    -0.008465462995    -0.038706223608
    366      2      H           0.004027379190    -0.024753723497     0.002303167672
    367      2      H          -0.018946534809    -0.030324622557    -0.007261233915