From 5d3c21e45b4bd361bc59cb2436971b259846532e Mon Sep 17 00:00:00 2001 From: "Rebecca K. Lindsey" Date: Thu, 30 May 2024 13:58:16 -0400 Subject: [PATCH] Hot fix: Add published parameter file Add new N parameter file to serial_interface/tests/forcefields. This edit will not impact any code functionality. --- ...params.Nitrogen-reshock.2+3+4b.Tersoff.txt | 4168 +++++++++++++++++ 1 file changed, 4168 insertions(+) create mode 100644 serial_interface/tests/force_fields/published_params.Nitrogen-reshock.2+3+4b.Tersoff.txt diff --git a/serial_interface/tests/force_fields/published_params.Nitrogen-reshock.2+3+4b.Tersoff.txt b/serial_interface/tests/force_fields/published_params.Nitrogen-reshock.2+3+4b.Tersoff.txt new file mode 100644 index 0000000..b4f933f --- /dev/null +++ b/serial_interface/tests/force_fields/published_params.Nitrogen-reshock.2+3+4b.Tersoff.txt @@ -0,0 +1,4168 @@ +! Date 2022-01-19 +! +! Number of variables = 492 +! Number of equations = 180576 +! DLARS code for LASSO used +! DLARS alpha = 1e-07 +! DLARS run: srun -N 8 -n 288 /p/lustre1/rlindsey/ChIMES_Nitrogen-210909/generate_models-DFTBref/al_2+3b-allPBE-AL-211227-no12k/chimes4b_svn/contrib/dlars/src/dlars A.txt b.txt dim.txt --lambda=1e-07 --split_files --algorithm=lasso --weights=weights_comb.dat --normalize=y >& dlars.log + +! RMS force error = 19.75605177845506 +! max abs variable = 2449.939243192 +! number of fitting vars = 426 +! Bayesian Information Criterion = 1082638.7610398368 +! Using weighting file: weights_comb.dat +! +USECOUL: false +FITCOUL: false +USEPOVR: false +FITPOVR: false +USE3BCH: true +USE4BCH: true + +PAIRTYP: CHEBYSHEV 25 10 4 -1 1 + +ATOM TYPES: 1 + +# TYPEIDX # # ATM_TYP # # ATMCHRG # # ATMMASS # +0 N 0 14.0067 + +ATOM PAIRS: 1 + +# PAIRIDX # # ATM_TY1 # # ATM_TY1 # # S_MINIM # # S_MAXIM # # S_DELTA # # CHBDIST # # MORSE_LAMBDA # + 0 N N 0.86 8 0.01 MORSE 1.09 + +FCUT TYPE: TERSOFF 0.75 + +PAIR CHEBYSHEV PENALTY DIST: 0.02 +PAIR CHEBYSHEV PENALTY SCALING: 1000000.0 + +SPECIAL 3B S_MAXIM: SPECIFIC 1 +NNNNNN NN NN NN 5.00000 5.00000 5.00000 + +SPECIAL 4B S_MAXIM: SPECIFIC 1 +NNNNNNNNNNNN NN NN NN NN NN NN 4.00000 4.00000 4.00000 4.00000 4.00000 4.00000 + +ATOM PAIR TRIPLETS: 1 +ATOM PAIR QUADRUPLETS: 1 + +PAIR CHEBYSHEV PARAMS + +PAIRTYPE PARAMS: 0 N N + +0 5.996430550912 +1 29.54580811746 +2 51.53248192891 +3 37.24744813326 +4 6.941026086886 +5 -2.116983064254 +6 0.9862800702374 +7 0.4693509840587 +8 -0.01412435553242 +9 0.9457580337491 +10 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