diff --git a/examples/PACKAGES/extep/in.extep-bn b/examples/PACKAGES/extep/in.extep-bn index bb7ed0ea28..42a86f60ea 100644 --- a/examples/PACKAGES/extep/in.extep-bn +++ b/examples/PACKAGES/extep/in.extep-bn @@ -15,12 +15,11 @@ neigh_modify check yes # Potential pair_style extep -pair_coeff * * ../../../../potentials/BN.extep B N +pair_coeff * * BN.extep B N # Output thermo 10 thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz -thermo_modify line one format float %14.8g # Setup NPT MD run timestep 0.0001 # ps diff --git a/potentials/BN.extep b/potentials/BN.extep index 967a0895bf..ed7deec98a 100644 --- a/potentials/BN.extep +++ b/potentials/BN.extep @@ -1,4 +1,4 @@ -# DATE: 2017-11-28 CONTRIBUTOR: J.H. Los, J.M.H. Kroes CITATION: Los et al. Phys. Rev. B 96, 184108 (2017) +# UNITS: metal DATE: 2017-11-28 CONTRIBUTOR: J.H. Los, J.M.H. Kroes CITATION: Los et al. Phys. Rev. B 96, 184108 (2017) # B and N mixture, parameterized for ExTeP potential @@ -9,15 +9,15 @@ # other quantities are unitless # format of a single entry (one or more lines): -#I J K m, gamma*, lambda3, c, d, h, n, gamma, lambda2, B, R, D, lambda1, A -B B B 3 1.0 0.0 26617.3000 141.2000 -0.1300 1.1422470 0.01498959 2.5211820 2768.7363631 2.0 0.2 2.6857244 3376.3350735 -N N N 3 1.0 0.0 23.5000 3.7500 -0.4000 0.6650000 0.01925100 2.6272721 2563.5603417 2.0 0.2 2.8293093 2978.9527928 -B B N 3 1.0 0.0 26617.3000 141.2000 -0.1300 1.1422470 0.01498959 2.5211820 2768.7363631 2.0 0.2 2.6857244 3376.3350735 -N N B 3 1.0 0.0 23.5000 3.7500 -0.4000 0.6650000 0.01925100 2.6272721 2563.5603417 2.0 0.2 2.8293093 2978.9527928 -B N B 3 1.0 0.0 306.586555205 10. -0.7218 0.6576543657 0.0027024851 2.69335 2595.6860833266 2. 0.2 2.95 3330.0655849887 -B N N 3 1.0 0.0 306.586555205 10. -0.7218 0.6576543657 0.0027024851 2.69335 2595.6860833266 2. 0.2 2.95 3330.0655849887 -N B B 3 1.0 0.0 306.586555205 10. -0.7218 0.6576543657 0.0027024851 2.69335 2595.6860833266 2. 0.2 2.95 3330.0655849887 -N B N 3 1.0 0.0 306.586555205 10. -0.7218 0.6576543657 0.0027024851 2.69335 2595.6860833266 2. 0.2 2.95 3330.0655849887 +#I J K m, gamma*, lambda3, c, d, h, n, gamma, lambda2, B, R, D, lambda1, A +B B B 3 1.0 0.0 26617.3000 141.2000 -0.1300 1.1422470 0.01498959 2.5211820 2768.7363631 2.0 0.2 2.6857244 3376.3350735 +N N N 3 1.0 0.0 23.5000 3.7500 -0.4000 0.6650000 0.01925100 2.6272721 2563.5603417 2.0 0.2 2.8293093 2978.9527928 +B B N 3 1.0 0.0 26617.3000 141.2000 -0.1300 1.1422470 0.01498959 2.5211820 2768.7363631 2.0 0.2 2.6857244 3376.3350735 +N N B 3 1.0 0.0 23.5000 3.7500 -0.4000 0.6650000 0.01925100 2.6272721 2563.5603417 2.0 0.2 2.8293093 2978.9527928 +B N B 3 1.0 0.0 306.586555205 10. -0.7218 0.6576543657 0.0027024851 2.69335 2595.6860833266 2.0 0.2 2.95 3330.0655849887 +B N N 3 1.0 0.0 306.586555205 10. -0.7218 0.6576543657 0.0027024851 2.69335 2595.6860833266 2.0 0.2 2.95 3330.0655849887 +N B B 3 1.0 0.0 306.586555205 10. -0.7218 0.6576543657 0.0027024851 2.69335 2595.6860833266 2.0 0.2 2.95 3330.0655849887 +N B N 3 1.0 0.0 306.586555205 10. -0.7218 0.6576543657 0.0027024851 2.69335 2595.6860833266 2.0 0.2 2.95 3330.0655849887 # # 1.9925 Bicubic Splines Parameters # diff --git a/src/MANYBODY/pair_extep.cpp b/src/MANYBODY/pair_extep.cpp index d2f34cbf1e..7f6d266050 100644 --- a/src/MANYBODY/pair_extep.cpp +++ b/src/MANYBODY/pair_extep.cpp @@ -519,14 +519,9 @@ void PairExTeP::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "ExTeP", unit_convert_flag); + PotentialFileReader reader(lmp, file, "ExTeP"); char *line; - // transparently convert units for supported conversions - - int unit_convert = reader.get_unit_convert(); - double conversion_factor = utils::get_conversion_factor(utils::ENERGY,unit_convert); - while ((line = reader.next_line(17))) { try { ValueTokenizer values(line); @@ -584,10 +579,6 @@ void PairExTeP::read_file(char *file) params[nparams].powermint = int(params[nparams].powerm); - if (unit_convert) { - params[nparams].biga *= conversion_factor; - params[nparams].bigb *= conversion_factor; - } } catch (TokenizerException &e) { error->one(FLERR, e.what()); }