==================================================================================================== Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ==================================================================================================== *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -13.937018130000002 -8.0465439600000011 11.379528449999999 0.0000000000000000 10.728723280000001 7.5863522999999997 1.9999999878450581E-008 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.937 13.937 13.140 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 8.9170417096516561E-011 -4.1425657576223684E-002 6.2138486364335520E-002 6.3053024055549190E-011 5.8584732062514348E-002 4.3938557237711062E-002 -7.1751359628890718E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 72 total: 72 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps ['Sn'] elements: ['Sn'] counts: [72] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -11450.850250 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -8580.319479 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = -5105.830183 New scale = 0.985 ============================== Iteration 4 Current scale = 0.985 Pressure = -1357.002618 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = 4574.057299 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = 12384.884450 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 4129.210340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 10130.092040 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = 2608.695460 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2285.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2284.3678793043564 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 250.0 K 250, 250, 1 Adaptive temp step = 100 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -4292.248850 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2088.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2090.8921700063293 250 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1258.286138 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 251.55 K Uncertainty = 1287.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 251.55363769000002 1286.1678089652232 250 1 0 1 375 0 1 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 Start running job (temp, id) 250 1100 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -4286.524220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -4437.681370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -4422.228140 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1942.479790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1738.811673 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -2575.880211 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 3 | 1 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 260.00 K Uncertainty = 66.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 260.05135104650259 66.318522481495108 250 3 1 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 1 MD duplicate(s) at 50.000000000000000 K 250, 250, 4 Adaptive temp step = 100 375, 375, 4 Adaptive temp step = 100 50, 50, 1 Adaptive temp step = 100 Start running job (temp, id) 50 1000 ... Using closest available scale or default: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = 7202.905550 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 2044.050738 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 1 | 0 | 1 250 | 3 | 1 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 266.25 K Uncertainty = 43.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 266.21404329052143 44.212121872262401 50 1 0 1 250 3 1 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K 50, 50, 4 Adaptive temp step = 100 Start running job (temp, id) 50 1100 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 2003.243015 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 50 1200 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 1989.328927 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 50 1300 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 2012.023913 Converged! Now running full trajectory... Completed! ============================== 250, 250, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 375, 375, 4 Adaptive temp step = 100 50, 50, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 3 | 1 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 267.95 K Uncertainty = 40.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 267.92205498305498 40.415663465204489 50 4 0 4 250 3 1 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 267.92205498305498 40.415663465204489 possibilities: current fit 0 267.92205498305498 40.415663465204489 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 312.50000000000000 K next job: 8 MD duplicate(s) at 250.00000000000000 K 50, 50, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 375, 375, 4 Adaptive temp step = 100 312, 312, 4 Adaptive temp step = 100 Start running job (temp, id) 312 1000 ... Using closest available scale or default: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1905.367340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1100 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -2110.771860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1200 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1307.988520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1300 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1542.108390 Converged! Now running full trajectory... Completed! ============================== 250, 250, 8 Adaptive temp step = 100 Start running job (temp, id) 250 1400 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -3284.458173 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1500 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -2797.160450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1600 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -3701.760670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1700 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -3498.077130 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 5 | 3 | 8 312 | 2 | 2 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 280.86 K Uncertainty = 70.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 281.17707841454296 71.096083322795579 50 4 0 4 250 5 3 8 312 2 2 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 281.17707841454296 71.096083322795579 possibilities: current fit 1 281.39802740610719 71.162273042373911 possibilities: 50.000000000000000 8 0 8 1 279.18557064329116 61.307680464485010 250.00000000000000 10 6 16 1 306.56866438350448 123.75702714477788 250.00000000000000 12 4 16 1 300.11205706414165 40.276672187553800 312.00000000000000 4 4 8 1 324.27527750082800 174.22854369889751 312.00000000000000 2 6 8 1 253.75457752206097 36.011453073166088 375.00000000000000 0 8 8 1 262.75636915107810 33.339540099536094 375.00000000000000 2 6 8 1 380.33764074977091 266.24895831576777 500.00000000000000 0 2 2 1 270.90070531649968 46.105171155540376 500.00000000000000 0 2 2 1 270.75741003521523 46.148719559859543 1000.0000000000000 0 2 2 1 272.55097407988416 47.989840569594605 1000.0000000000000 0 2 2 1 272.49047411063867 48.096907571030194 1500.0000000000000 0 2 2 1 272.60089227232942 48.538987790809763 1500.0000000000000 0 2 2 1 272.45701622423502 48.719322744376633 2000.0000000000000 0 2 2 1 273.09914363820553 48.917051749029433 150.00000000000000 3 1 4 1 343.19561556762523 219.72809982452912 281.00000000000000 2 2 4 1 305.35138597515635 140.50216969871599 343.50000000000000 1 3 4 1 267.76741191912851 46.908187109564473 437.50000000000000 0 4 4 1 265.89238575601166 33.523144920889500 750.00000000000000 0 4 4 1 269.40308021631188 35.633477989702385 1250.0000000000000 0 4 4 1 270.28671323476897 37.084573709071819 1750.0000000000000 0 4 4 1 270.65903890714986 37.854698107513990 === Find next job to run === next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 312.00000000000000 K next job: 4 MD duplicate(s) at 312.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 2 MD duplicate(s) at 500.00000000000000 K 50, 50, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 312, 312, 4 Adaptive temp step = 100 312, 312, 4 Adaptive temp step = 100 375, 375, 4 Adaptive temp step = 100 500, 500, 2 Adaptive temp step = 100 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -1175.677180 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 5 | 3 | 8 312 | 2 | 2 | 4 375 | 0 | 4 | 4 500 | 0 | 2 | 2 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 271.04 K Uncertainty = 45.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 270.65588674193981 45.652273319639008 50 4 0 4 250 5 3 8 312 2 2 4 375 0 4 4 500 0 2 2 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 270.65588674193981 45.652273319639008 possibilities: current fit 1 270.80511384977677 46.086277829590450 possibilities: 50.000000000000000 8 0 8 1 271.88071438377875 43.870964456202373 250.00000000000000 10 6 16 1 276.44285903325277 39.450612745561365 250.00000000000000 12 4 16 1 294.44225620566243 30.418100317019551 312.00000000000000 4 4 8 1 278.89961197880257 50.928927874083122 312.00000000000000 2 6 8 1 254.53702296260948 33.747318960721159 375.00000000000000 0 8 8 1 263.18656302200458 31.395441775511987 375.00000000000000 2 6 8 1 338.98130802457644 213.26408256835887 500.00000000000000 0 4 4 1 267.57221937031557 36.408629455251429 500.00000000000000 0 4 4 1 267.42400102145854 36.411173256478683 1000.0000000000000 0 2 2 1 269.28258546444363 40.736801208781500 1000.0000000000000 0 2 2 1 269.27475592978652 40.776095611869756 1500.0000000000000 0 2 2 1 269.45976991692783 41.116266311232039 1500.0000000000000 0 2 2 1 269.71608438742606 41.093426737536838 2000.0000000000000 0 2 2 1 269.66912999700463 41.265049770776734 150.00000000000000 3 1 4 1 308.19548119341022 181.07604705731944 281.00000000000000 2 2 4 1 272.92572583344048 42.756628682161129 343.50000000000000 1 3 4 1 266.25458323751928 41.376670626432187 437.50000000000000 0 4 4 1 266.20811957899264 31.689400879034554 750.00000000000000 0 4 4 1 268.92369233790561 33.593461962202483 1250.0000000000000 0 4 4 1 269.69925161258885 34.879070193167479 1750.0000000000000 0 4 4 1 269.86540099986127 35.371197470161682 === Find next job to run === next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 312.00000000000000 K next job: 4 MD duplicate(s) at 312.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 2 MD duplicate(s) at 1000.0000000000000 K 50, 50, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 312, 312, 4 Adaptive temp step = 100 312, 312, 4 Adaptive temp step = 100 375, 375, 4 Adaptive temp step = 100 1000, 1000, 2 Adaptive temp step = 100 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = 3409.532251 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 5 | 3 | 8 312 | 2 | 2 | 4 375 | 0 | 4 | 4 500 | 0 | 2 | 2 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 269.31 K Uncertainty = 40.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 269.49267202459936 40.689414207926511 50 4 0 4 250 5 3 8 312 2 2 4 375 0 4 4 500 0 2 2 1000 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 269.49267202459936 40.689414207926511 possibilities: current fit 1 269.54661437513835 40.889622588205576 possibilities: 50.000000000000000 8 0 8 1 269.93368644192270 39.037513211618517 250.00000000000000 10 6 16 1 274.08093241078012 32.804179384848865 250.00000000000000 12 4 16 1 292.65350173756394 27.507425905718058 312.00000000000000 4 4 8 1 276.54534452253910 42.444511972385676 312.00000000000000 2 6 8 1 255.38827910834300 32.427894112215448 375.00000000000000 0 8 8 1 263.91676366769298 30.106583877259794 375.00000000000000 2 6 8 1 283.61493961960537 61.663864817125834 500.00000000000000 0 4 4 1 267.92015231527506 34.546982150174195 500.00000000000000 0 4 4 1 268.03822920023413 34.591812441766592 1000.0000000000000 0 4 4 1 269.30012535761534 35.783539023484693 1000.0000000000000 0 4 4 1 269.20758353646920 35.737817607625765 1500.0000000000000 0 2 2 1 269.34430213924759 38.173340551982960 1500.0000000000000 0 2 2 1 269.51473284391363 38.212074816494514 2000.0000000000000 0 2 2 1 269.34208174038713 38.201038168226326 150.00000000000000 3 1 4 1 284.42170189706434 144.76689255045306 281.00000000000000 2 2 4 1 271.69290006794438 37.541843974052448 343.50000000000000 1 3 4 1 266.78353720200658 38.591691388914704 437.50000000000000 0 4 4 1 266.70860351124554 30.283172995734223 750.00000000000000 0 4 4 1 269.34852156330703 32.463868101149870 1250.0000000000000 0 4 4 1 269.61200709903267 33.351535192890573 1750.0000000000000 0 4 4 1 269.91698599186213 33.692555966919578 === Find next job to run === next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 312.00000000000000 K next job: 4 MD duplicate(s) at 312.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 50, 50, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 312, 312, 4 Adaptive temp step = 100 312, 312, 4 Adaptive temp step = 100 375, 375, 4 Adaptive temp step = 100 500, 500, 4 Adaptive temp step = 100 Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -2140.695561 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -3113.947634 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 5 | 3 | 8 312 | 2 | 2 | 4 375 | 0 | 4 | 4 500 | 0 | 4 | 4 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 267.92 K Uncertainty = 34.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 267.88214192698928 34.421154351023674 50 4 0 4 250 5 3 8 312 2 2 4 375 0 4 4 500 0 4 4 1000 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 267.88214192698928 34.421154351023674 possibilities: current fit 1 267.92104564418918 34.557523929732533 possibilities: 50.000000000000000 8 0 8 1 268.60875840706888 33.558043437247427 250.00000000000000 10 6 16 1 271.07221032642553 25.671450185717141 250.00000000000000 12 4 16 1 289.06336900224863 22.442846671689580 312.00000000000000 4 4 8 1 274.65120767641224 35.030120624647431 312.00000000000000 2 6 8 1 256.96552509470166 29.371307188193260 375.00000000000000 0 8 8 1 264.46590100092436 27.839325106318444 375.00000000000000 2 6 8 1 276.28090630397452 45.247603414280221 500.00000000000000 0 8 8 1 268.02186686017177 28.435077538311113 500.00000000000000 0 8 8 1 267.89038330836217 28.543290587203057 1000.0000000000000 0 4 4 1 268.72698403141288 31.722077242925906 1000.0000000000000 0 4 4 1 268.65109161807339 31.778421751692303 1500.0000000000000 0 2 2 1 268.26734003755280 33.295906055925059 1500.0000000000000 0 2 2 1 268.44383720928977 33.055638427872211 2000.0000000000000 0 2 2 1 268.13395825361084 33.560025259990439 150.00000000000000 3 1 4 1 246.53124091807760 47.322827015572329 281.00000000000000 2 2 4 1 270.40589878270401 31.370555197447743 343.50000000000000 1 3 4 1 267.02268839777571 34.562773613920918 437.50000000000000 0 4 4 1 266.99031983748159 27.886670331979811 750.00000000000000 0 4 4 1 268.88030885208138 29.407118656280058 1250.0000000000000 0 4 4 1 269.22033009848440 30.136318238072480 1750.0000000000000 0 4 4 1 269.27417023002846 30.574397926336921 === Find next job to run === next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 312.00000000000000 K next job: 4 MD duplicate(s) at 312.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 8 MD duplicate(s) at 375.00000000000000 K 50, 50, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 250, 250, 4 Adaptive temp step = 100 312, 312, 4 Adaptive temp step = 100 312, 312, 4 Adaptive temp step = 100 375, 375, 4 Adaptive temp step = 100 375, 375, 8 Adaptive temp step = 100 Start running job (temp, id) 375 1400 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -4521.433174 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1500 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -3694.455997 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1600 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -3575.986356 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1700 ... Using scale from current temperature folder: 0.985 ============================== Iteration 1 Current scale = 0.985 Pressure = -2678.049300 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 21 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 5 | 3 | 8 312 | 2 | 2 | 4 375 | 0 | 8 | 8 500 | 0 | 4 | 4 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 264.60 K Uncertainty = 27.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 264.59534561878951 27.696555467997253 50 4 0 4 250 5 3 8 312 2 2 4 375 0 8 8 500 0 4 4 1000 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 264.59534561878951 27.696555467997253 possibilities: current fit 1 264.72009439255095 27.543729300764092 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ --- 1000/1 -3.772903 0.128718 1002.766587 32.445941 1849.415956 -0.00000584 down 1.050e-04 1000/2 -3.777295 0.128683 1002.493789 32.346624 1290.763380 -0.00000588 down 1.060e-04 1500/1 -3.702412 0.192420 1499.035010 34.928110 650.076468 0.00000014 up 1.730e-04 2000/1 -3.648460 0.256080 1994.974820 37.265218 987.476154 0.00000090 up 2.570e-04 250/1 -3.901578 0.032028 249.512315 32.846967 -1004.316096 -0.00000084 down 3.640e-07 250/2 -3.898787 0.032124 250.261231 32.929523 924.621751 -0.00000003 down 5.200e-06 250/3 -3.900186 0.032461 252.888700 32.714524 943.033353 -0.00000073 down 1.810e-06 250/4 -3.899777 0.032639 254.275313 32.805260 1703.172220 -0.00000054 down 1.900e-06 250/5 -3.898271 0.032711 254.831486 32.781732 144.059869 -0.00000026 down 9.850e-07 250/6 -3.896366 0.031879 248.349492 32.507957 972.526513 0.00000003 up 4.270e-06 250/7 -3.900228 0.032349 252.015974 33.245947 239.943200 -0.00000027 down 2.360e-06 250/8 -3.900736 0.032625 254.160462 32.915099 941.710024 -0.00000062 down 3.380e-06 312/1 -3.891122 0.039694 309.235188 33.234316 487.981792 -0.00000049 down 4.970e-06 312/2 -3.889207 0.040818 317.991937 32.981615 -825.376778 0.00000011 up 2.870e-06 312/3 -3.882573 0.040500 315.513686 32.903571 -2741.857698 0.00000085 up 3.010e-06 312/4 -3.887466 0.039484 307.601008 32.927296 -559.745813 0.00000011 up 2.790e-06 375/1 -3.872093 0.048806 380.222678 32.604261 1259.892794 0.00000172 up 8.230e-06 375/2 -3.868851 0.048301 376.286892 32.950042 -3324.684976 0.00000187 up 1.060e-05 375/3 -3.871310 0.047294 368.440087 33.013103 -3733.250255 0.00000023 up 4.290e-06 375/4 -3.866767 0.047899 373.152639 32.843298 -3376.740513 0.00000169 up 9.100e-06 375/5 -3.871328 0.048330 376.509778 33.300195 -4411.758250 0.00000098 up 6.100e-06 375/6 -3.866178 0.048027 374.151656 32.226930 -1783.809476 0.00000118 up 8.360e-06 375/7 -3.872200 0.048784 380.047433 32.731603 -2558.968589 0.00000072 up 5.970e-06 375/8 -3.867364 0.047843 372.718986 33.117329 -4280.733285 0.00000171 up 9.410e-06 50/1 -3.988184 0.006378 49.687660 35.848992 -496.403409 -0.00000001 down 1.200e-08 50/2 -3.988176 0.006368 49.605962 35.857996 -482.693948 -0.00000003 down 1.190e-08 50/3 -3.988193 0.006406 49.903127 35.860406 -477.170136 -0.00000002 down 1.480e-08 50/4 -3.988200 0.006414 49.970630 35.861543 -485.560412 -0.00000004 down 1.580e-08 500/1 -3.841526 0.063819 497.175498 32.128395 -45.237505 0.00000172 up 1.170e-05 500/2 -3.839321 0.065093 507.104917 30.822918 -1724.404306 0.00000051 up 3.220e-05 500/3 -3.845798 0.063713 496.354287 32.689771 -1318.996801 0.00000196 up 1.920e-05 500/4 -3.842358 0.063792 496.969647 32.354752 1018.688890 0.00000159 up 2.210e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 21 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 5 | 3 | 8 312 | 2 | 2 | 4 375 | 0 | 8 | 8 500 | 0 | 4 | 4 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 264.56 K Uncertainty = 27.71 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/37afd425-9119-4885-aa68-089ffb7a825e/Sn2/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 32 Total log files (incl. subruns) = 70 Total wall time = 12:01:41 Total seconds = 43301 Total GPU hours = 12.03 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 264.5606261640409 STD_LMP = 27.713770626908577 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.90038606 PBE_energy_eV_per_atom = -3.71001482 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.89882644 PBE_energy_eV_per_atom = -3.70869278 DH_LMP_raw_PBE = 0.00155962 eV/atom DH_LMP_PBE = 0.00155962 eV/atom DH_PBE = 0.00132205 eV/atom Cp_solid_PBE = 3.88099372e-04 eV/atom/K Cp_liquid_PBE = 1.58523482e-04 eV/atom/K Cp_avg_PBE = 2.73311427e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.00132205 eV/atom MT_PBE = 224.26073718 K