Closed mtaillefumier closed 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.
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
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)