Loading examples/latte/data.sucrose.lmp 0 → 100644 +63 −0 Original line number Diff line number Diff line LAMMPS Description 45 atoms 3 atom types 0.0000000000000000 17.202999999999999 xlo xhi 0.0000000000000000 18.009000000000000 ylo yhi 0.0000000000000000 21.643000000000001 zlo zhi Masses 1 15.9994 2 12.01 3 1.0079 Atoms 1 1 1 0.0 8.62700 8.66700 12.48600 2 1 1 0.0 9.11200 9.11800 10.27300 3 1 1 0.0 8.45700 11.33100 10.49000 4 1 1 0.0 11.72600 8.36500 10.66700 5 1 1 0.0 8.06500 8.99400 7.93600 6 1 2 0.0 9.62800 9.07200 11.59100 7 1 3 0.0 9.90900 10.08300 11.89200 8 1 2 0.0 9.07000 10.40400 9.64000 9 1 1 0.0 6.14600 11.61000 8.00500 10 1 1 0.0 11.07200 10.13000 8.37600 11 1 1 0.0 6.10200 10.00900 11.62100 12 1 2 0.0 8.14000 10.29100 8.45100 13 1 3 0.0 8.49000 10.91200 7.62300 14 1 1 0.0 7.41500 7.08400 14.43400 15 1 2 0.0 10.75100 8.07000 11.65100 16 1 3 0.0 11.24000 8.11800 12.63400 17 1 2 0.0 7.09000 11.63400 10.17000 18 1 3 0.0 7.06900 12.69800 9.91100 19 1 2 0.0 7.97200 7.44200 12.14000 20 1 3 0.0 7.54700 7.58300 11.13800 21 1 1 0.0 11.24900 5.73000 11.78600 22 1 2 0.0 10.26800 6.65900 11.37300 23 1 3 0.0 10.12300 6.53400 10.29200 24 1 2 0.0 6.78400 10.79500 8.95500 25 1 3 0.0 6.12100 9.95500 9.19600 26 1 2 0.0 10.47500 10.88300 9.39800 27 1 3 0.0 10.49500 11.92100 9.06900 28 1 3 0.0 11.09100 10.82000 10.30900 29 1 2 0.0 8.99100 6.32000 12.11700 30 1 3 0.0 9.23100 6.01100 13.14400 31 1 2 0.0 6.86600 7.25300 13.14500 32 1 3 0.0 6.17700 8.10100 13.15700 33 1 3 0.0 6.28900 6.35300 12.94300 34 1 2 0.0 6.24000 11.39400 11.39300 35 1 3 0.0 6.66500 11.86500 12.28300 36 1 3 0.0 5.23100 11.78100 11.26000 37 1 1 0.0 8.34300 5.24100 11.48000 38 1 3 0.0 12.00100 9.28600 10.78200 39 1 3 0.0 12.06300 5.97500 11.33000 40 1 3 0.0 6.99600 9.67600 11.79700 41 1 3 0.0 7.93700 7.87600 14.60900 42 1 3 0.0 10.95500 9.19800 8.60700 43 1 3 0.0 5.94400 11.05900 7.24100 44 1 3 0.0 7.94900 8.39500 8.68400 45 1 3 0.0 8.96400 4.50300 11.48800 examples/latte/in.latte.sucrose +1 −1 Original line number Diff line number Diff line Loading @@ -4,7 +4,7 @@ units metal atom_style full atom_modify sort 0 0.0 # turn off sorting of the coordinates read_data data.sucrose_non_opt.lmp read_data data.sucrose.lmp # replicate system if requested Loading examples/latte/latte.in +3 −2 Original line number Diff line number Diff line LATTE INPUT FILE ================ #This input file resumes the content of MDcontroller and TBparam/control.in #The parser will only read it if it's present inside the running folder. #The parser will only read it is present inside the running folder. #In case this file is not present Latte will read the two files as original. #The order of the kewords is not important in this file. #The order of the keywords is not important in this file. #To get a full description of these keywords please see: ## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf Loading @@ -12,6 +12,7 @@ CONTROL{ xControl= 1 BASISTYPE= NONORTHO COORDSFILE= "./coords.dat" PARAMPATH= "/home/user/LATTE/TBparam" KBT= 0.0 ENTROPYKIND= 1 PPOTON= 1 Loading Loading
examples/latte/data.sucrose.lmp 0 → 100644 +63 −0 Original line number Diff line number Diff line LAMMPS Description 45 atoms 3 atom types 0.0000000000000000 17.202999999999999 xlo xhi 0.0000000000000000 18.009000000000000 ylo yhi 0.0000000000000000 21.643000000000001 zlo zhi Masses 1 15.9994 2 12.01 3 1.0079 Atoms 1 1 1 0.0 8.62700 8.66700 12.48600 2 1 1 0.0 9.11200 9.11800 10.27300 3 1 1 0.0 8.45700 11.33100 10.49000 4 1 1 0.0 11.72600 8.36500 10.66700 5 1 1 0.0 8.06500 8.99400 7.93600 6 1 2 0.0 9.62800 9.07200 11.59100 7 1 3 0.0 9.90900 10.08300 11.89200 8 1 2 0.0 9.07000 10.40400 9.64000 9 1 1 0.0 6.14600 11.61000 8.00500 10 1 1 0.0 11.07200 10.13000 8.37600 11 1 1 0.0 6.10200 10.00900 11.62100 12 1 2 0.0 8.14000 10.29100 8.45100 13 1 3 0.0 8.49000 10.91200 7.62300 14 1 1 0.0 7.41500 7.08400 14.43400 15 1 2 0.0 10.75100 8.07000 11.65100 16 1 3 0.0 11.24000 8.11800 12.63400 17 1 2 0.0 7.09000 11.63400 10.17000 18 1 3 0.0 7.06900 12.69800 9.91100 19 1 2 0.0 7.97200 7.44200 12.14000 20 1 3 0.0 7.54700 7.58300 11.13800 21 1 1 0.0 11.24900 5.73000 11.78600 22 1 2 0.0 10.26800 6.65900 11.37300 23 1 3 0.0 10.12300 6.53400 10.29200 24 1 2 0.0 6.78400 10.79500 8.95500 25 1 3 0.0 6.12100 9.95500 9.19600 26 1 2 0.0 10.47500 10.88300 9.39800 27 1 3 0.0 10.49500 11.92100 9.06900 28 1 3 0.0 11.09100 10.82000 10.30900 29 1 2 0.0 8.99100 6.32000 12.11700 30 1 3 0.0 9.23100 6.01100 13.14400 31 1 2 0.0 6.86600 7.25300 13.14500 32 1 3 0.0 6.17700 8.10100 13.15700 33 1 3 0.0 6.28900 6.35300 12.94300 34 1 2 0.0 6.24000 11.39400 11.39300 35 1 3 0.0 6.66500 11.86500 12.28300 36 1 3 0.0 5.23100 11.78100 11.26000 37 1 1 0.0 8.34300 5.24100 11.48000 38 1 3 0.0 12.00100 9.28600 10.78200 39 1 3 0.0 12.06300 5.97500 11.33000 40 1 3 0.0 6.99600 9.67600 11.79700 41 1 3 0.0 7.93700 7.87600 14.60900 42 1 3 0.0 10.95500 9.19800 8.60700 43 1 3 0.0 5.94400 11.05900 7.24100 44 1 3 0.0 7.94900 8.39500 8.68400 45 1 3 0.0 8.96400 4.50300 11.48800
examples/latte/in.latte.sucrose +1 −1 Original line number Diff line number Diff line Loading @@ -4,7 +4,7 @@ units metal atom_style full atom_modify sort 0 0.0 # turn off sorting of the coordinates read_data data.sucrose_non_opt.lmp read_data data.sucrose.lmp # replicate system if requested Loading
examples/latte/latte.in +3 −2 Original line number Diff line number Diff line LATTE INPUT FILE ================ #This input file resumes the content of MDcontroller and TBparam/control.in #The parser will only read it if it's present inside the running folder. #The parser will only read it is present inside the running folder. #In case this file is not present Latte will read the two files as original. #The order of the kewords is not important in this file. #The order of the keywords is not important in this file. #To get a full description of these keywords please see: ## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf Loading @@ -12,6 +12,7 @@ CONTROL{ xControl= 1 BASISTYPE= NONORTHO COORDSFILE= "./coords.dat" PARAMPATH= "/home/user/LATTE/TBparam" KBT= 0.0 ENTROPYKIND= 1 PPOTON= 1 Loading
