======================================================================================================= 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) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 4.5723989999999999 -4.5723989999999999 9.1447979999999998 9.1447979999999998 -4.5723989999999999 -4.5723989999999999 4.5723989999999999 9.1447979999999998 4.5723989999999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.200 11.200 11.200 99.594 80.406 80.406 In UNIT-cell, number of atoms: 2 3 total: 5 Inverse Matrix is: 1.5621683809433830E-002 7.8108419047169142E-002 4.6865051428301489E-002 -4.6865051428301489E-002 -1.5621683809433830E-002 7.8108419047169142E-002 7.8108419047169142E-002 -4.6865051428301489E-002 1.5621683809433830E-002 In SUPER-cell, number of atoms: 28 42 total: 70 POSCAR_STRCT atoms = 70 Accepted radius = 11 with 70 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps ['La', 'O'] elements: ['La', 'O'] counts: [28, 42] solid atom IDs: 1:70 liquid atom IDs: 71:140 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -32106.469600 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -25229.538000 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = -16328.056057 New scale = 0.985 ============================== Iteration 4 Current scale = 0.985 Pressure = -11032.119210 New scale = 0.98 ============================== Iteration 5 Current scale = 0.98 Pressure = -1323.724126 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.98 ============================== Iteration 1 Current scale = 0.98 Pressure = 11844.816890 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = -7263.740590 Step reduced to 0.005 New scale = 0.985 ============================== Iteration 3 Current scale = 0.985 Pressure = 6047.801746 Step reduced to 0.0025 New scale = 0.9874999999999999 ============================== Iteration 4 Current scale = 0.9874999999999999 Pressure = -2498.355670 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9874999999999999 ============================== Iteration 1 Current scale = 0.9874999999999999 Pressure = 20016.711110 New scale = 0.9974999999999999 ============================== Iteration 2 Current scale = 0.9974999999999999 Pressure = 1711.571854 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 24248.626500 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = 16438.689120 New scale = 1.0174999999999998 ============================== Iteration 3 Current scale = 1.0174999999999998 Pressure = 7139.521040 New scale = 1.0274999999999999 ============================== Iteration 4 Current scale = 1.0274999999999999 Pressure = -4939.724730 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7258.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7242.4466195145196 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0274999999999999 ============================== Iteration 1 Current scale = 1.0274999999999999 Pressure = -25556.079380 Step reduced to 0.005 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = -24637.503900 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = -12152.649090 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -13436.648490 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = -5751.556375 New scale = 1.0025000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6975.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6966.9261885203714 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0274999999999999 ============================== Iteration 1 Current scale = 1.0274999999999999 Pressure = -11313.377510 Step reduced to 0.005 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = -12072.983340 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = -12892.559700 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -4698.887519 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6987.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6986.8231341705505 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0025000000000004 ============================== Iteration 1 Current scale = 1.0025000000000004 Pressure = -1027.324651 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0025000000000004 ============================== Iteration 1 Current scale = 1.0025000000000004 Pressure = -4087.763809 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0025000000000004 ============================== Iteration 1 Current scale = 1.0025000000000004 Pressure = -7746.549180 Step reduced to 0.005 New scale = 0.9975000000000004 ============================== Iteration 2 Current scale = 0.9975000000000004 Pressure = 5976.236200 Step reduced to 0.0025 New scale = 1.0000000000000004 ============================== Iteration 3 Current scale = 1.0000000000000004 Pressure = -1232.707849 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = -579.710389 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = -4577.531590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = -657.402970 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1879.13 K Uncertainty = 5968.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1879.1342239999999 5974.1479760362836 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0274999999999999 ============================== Iteration 1 Current scale = 1.0274999999999999 Pressure = -2295.934240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0274999999999999 ============================== Iteration 1 Current scale = 1.0274999999999999 Pressure = -6415.025380 Step reduced to 0.005 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = -6360.706190 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = -1473.242820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = -2032.983989 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1947.66 K Uncertainty = 6351.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1947.6571839999999 6340.8697566734354 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 2 2 4 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 3995.065240 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 2 | 2 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1947.03 K Uncertainty = 7348.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1947.0281138000003 7333.4672235588096 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 2 2 4 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 5841.176930 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -12854.679390 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 1588.444634 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 1776.391637 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -728.318190 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2019.46 K Uncertainty = 275.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2020.1264131400912 275.95066530600866 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 2 2 4 2200 0 4 4 current fit 1 2020.1264131400912 275.95066530600866 possibilities: current fit 1 2019.3246504204335 275.47412886227357 possibilities: 500.00000000000000 2 0 2 1 2012.6772478482851 258.95812739586904 1000.0000000000000 2 0 2 1 1992.6307841124744 200.55603859435001 1000.0000000000000 2 0 2 1 1990.9272063174296 195.83177574273822 1500.0000000000000 2 0 2 1 1977.8470990522603 151.35189213226826 1500.0000000000000 2 0 2 1 1978.3714974489444 153.03588601898576 1750.0000000000000 8 0 8 1 1969.3170837979951 81.969282304493916 1750.0000000000000 6 2 8 1 1902.4033875000002 7413.9887287188621 1875.0000000000000 4 4 8 1 2047.7640497145378 384.67836364473544 1875.0000000000000 6 2 8 1 2009.6328654851000 120.59320761603223 2000.0000000000000 4 4 8 1 2070.7054406374114 361.31502838300281 2000.0000000000000 2 6 8 1 1900.8064143754825 62.687438722283659 2200.0000000000000 0 8 8 1 1929.0272559581936 62.670680136443430 750.00000000000000 4 0 4 1 1984.9855138412747 180.36430500243083 1250.0000000000000 4 0 4 1 1964.6663473641231 114.86008308220822 1625.0000000000000 4 0 4 1 1962.0043287046701 86.092411387128848 1812.5000000000000 3 1 4 1 2029.6678678505582 278.43013569356793 1937.5000000000000 2 2 4 1 1997.0313985913353 213.79347524806354 2100.0000000000000 1 3 4 1 1951.9648475474587 104.80205482196462 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = -4289.232030 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1978.29 K Uncertainty = 152.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1978.0202644961792 150.66685312840528 500 1 0 1 1000 1 0 1 1500 2 0 2 1750 4 0 4 1875 2 2 4 2000 2 2 4 2200 0 4 4 current fit 1 1978.0202644961792 150.66685312840528 possibilities: current fit 1 1978.4246984703752 152.65429605461881 possibilities: 500.00000000000000 2 0 2 1 1978.0359564899725 151.28737288509751 1000.0000000000000 2 0 2 1 1973.4606689835248 138.18611624852770 1000.0000000000000 2 0 2 1 1973.2886114664134 138.54284279588524 1500.0000000000000 4 0 4 1 1964.1995290342256 103.11710886730671 1500.0000000000000 4 0 4 1 1963.6107175126194 103.38602281632411 1750.0000000000000 8 0 8 1 1968.1085556538576 78.559445806686540 1750.0000000000000 6 2 8 1 1903.3226563475000 6939.9900968373577 1875.0000000000000 4 4 8 1 1965.5151850463546 164.35614260099348 1875.0000000000000 6 2 8 1 2002.6413214756572 103.58630222573561 2000.0000000000000 4 4 8 1 1997.9602867232406 161.91773708003353 2000.0000000000000 2 6 8 1 1903.0078519515159 57.949817468556745 2200.0000000000000 0 8 8 1 1930.4803037592164 60.521581778698142 750.00000000000000 4 0 4 1 1972.4135248881228 135.77666723547466 1250.0000000000000 4 0 4 1 1962.4898223343891 104.12221446965684 1625.0000000000000 4 0 4 1 1961.0533814715207 82.503398033075726 1812.5000000000000 3 1 4 1 1986.4046840466983 162.27171550277131 1937.5000000000000 2 2 4 1 1968.9554272530561 126.18823692755510 2100.0000000000000 1 3 4 1 1953.7433548715480 88.283707205523427 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = -512.010070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = -3877.087617 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1963.63 K Uncertainty = 103.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1963.0876495508999 101.94131657253763 500 1 0 1 1000 1 0 1 1500 4 0 4 1750 4 0 4 1875 2 2 4 2000 2 2 4 2200 0 4 4 current fit 1 1963.0876495508999 101.94131657253763 possibilities: current fit 1 1963.0811354410291 102.51891741547510 possibilities: 500.00000000000000 2 0 2 1 1963.8655114607479 103.71514829291114 1000.0000000000000 2 0 2 1 1963.2700904696896 101.46781650299775 1000.0000000000000 2 0 2 1 1963.1154672349753 101.59339577506096 1500.0000000000000 8 0 8 1 1957.4528069053549 82.653235923826614 1500.0000000000000 8 0 8 1 1958.1151416498626 82.804836910773147 1750.0000000000000 8 0 8 1 1966.5401857520833 74.403925592559077 1750.0000000000000 6 2 8 1 1893.5897486157505 502.56693402912157 1875.0000000000000 4 4 8 1 1944.7054629756137 98.006265756159593 1875.0000000000000 6 2 8 1 1995.9272020706383 87.144935016384096 2000.0000000000000 4 4 8 1 1978.4052139609205 98.695224425350560 2000.0000000000000 2 6 8 1 1905.8745159420446 53.471012867685211 2200.0000000000000 0 8 8 1 1932.1812437315366 58.036162434254749 750.00000000000000 4 0 4 1 1963.5764108175570 102.77006783744159 1250.0000000000000 4 0 4 1 1959.5020572699725 92.161214474145510 1625.0000000000000 4 0 4 1 1958.7361663405791 77.185617675656829 1812.5000000000000 3 1 4 1 1966.0044678875486 109.07968019494838 1937.5000000000000 2 2 4 1 1958.1630823284338 87.994659102512912 2100.0000000000000 1 3 4 1 1955.5816114674969 75.835345907525507 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 2000.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2000, 2000, 8 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1400 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = -1991.307233 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1500 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 137.298128 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1600 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = -2063.409677 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1700 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 360.226229 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 3 | 5 | 8 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1934.75 K Uncertainty = 66.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1934.9527197763250 66.280451593851495 500 1 0 1 1000 1 0 1 1500 4 0 4 1750 4 0 4 1875 2 2 4 2000 3 5 8 2200 0 4 4 current fit 1 1934.9527197763250 66.280451593851495 possibilities: current fit 1 1935.2267650720739 66.522307077824848 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 -8.177293 0.130202 1014.531742 17.919888 5420.516032 -0.00000313 down 2.970e-06 P1 (1) 1500/1 -8.080836 0.192033 1496.316125 18.263729 6879.971351 -0.00000395 down 3.790e-07 P1 (1) 1500/2 -8.077610 0.192435 1499.449970 18.271186 6300.280293 -0.00000400 down 2.990e-06 P1 (1) 1500/3 -8.085863 0.194779 1517.713575 18.222939 3925.968155 -0.00000279 down 5.680e-07 P1 (1) 1500/4 -8.082193 0.192099 1496.835835 18.124266 9199.569660 -0.00000365 down 1.230e-07 P1 (1) 1750/1 -8.032517 0.222848 1736.430375 18.520581 8911.087560 -0.00000127 down 1.790e-06 P1 (1) 1750/2 -8.030137 0.228592 1781.187285 18.631486 2878.680525 -0.00000369 down 1.530e-06 P1 (1) 1750/3 -8.033554 0.225733 1758.908265 18.548473 5591.684654 -0.00000493 down 1.530e-06 P1 (1) 1750/4 -8.033024 0.226781 1767.075175 18.656095 4665.100983 -0.00000342 down 6.110e-07 P1 (1) 1875/1 -7.999663 0.238724 1860.134825 18.819716 5476.838655 -0.00000399 down 4.740e-06 P1 (1) 1875/2 -8.003780 0.245045 1909.385590 18.701108 7706.260494 -0.00000236 down 1.380e-06 P1 (1) 1875/3 -7.982971 0.236420 1842.180695 19.218896 -5550.708094 -0.00000745 down 7.290e-06 P1 (1) 1875/4 -7.995459 0.241235 1879.704835 19.022895 -1298.630763 -0.00000450 down 2.940e-06 P1 (1) 2000/1 -7.932691 0.258952 2017.752830 20.062230 -5808.323484 -0.00000204 down 1.660e-05 P1 (1) 2000/2 -7.909875 0.258484 2014.103580 20.629502 -2763.702482 -0.00000611 down 3.070e-05 P1 (1) 2000/3 -7.955594 0.258630 2015.246680 19.520310 -4427.945111 -0.00000509 down 1.220e-06 P1 (1) 2000/4 -7.981135 0.256605 1999.461885 18.878688 2649.595298 -0.00000614 down 8.530e-07 P1 (1) 2000/5 -7.911525 0.255277 1989.115470 19.894738 2579.437892 0.00000094 up 1.790e-05 P1 (1) 2000/6 -7.965202 0.254104 1979.974935 19.451166 -6319.735532 -0.00000703 down 1.410e-06 P1 (1) 2000/7 -7.914476 0.257554 2006.863010 20.548426 -2706.754832 -0.00000188 down 2.310e-05 P1 (1) 2000/8 -7.932248 0.263735 2055.018120 19.970567 2421.418513 -0.00000316 down 1.600e-05 P1 (1) 2200/1 -7.888141 0.282433 2200.717190 20.612966 -2747.767125 -0.00000102 down 2.520e-05 P1 (1) 2200/2 -7.877976 0.284600 2217.603005 20.646305 -723.172087 0.00000070 up 1.040e-05 P1 (1) 2200/3 -7.893372 0.281453 2193.081115 20.276461 1970.093160 -0.00000173 down 1.020e-05 P1 (1) 2200/4 -7.915816 0.283308 2207.534720 19.743106 -3923.366937 -0.00000421 down 3.110e-06 P1 (1) 500/1 -8.278044 0.063084 491.548807 18.145217 -10740.758125 -0.00000827 down 1.150e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 3 | 5 | 8 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1935.11 K Uncertainty = 66.01 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/b7096221-8dba-41fb-a57c-09e33fc201aa/La2O3/Dir_lammps/cost_table.out Collected 76 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 26 Total log files (incl. subruns) = 76 Total wall time = 14:11:56 Total seconds = 51116 Total GPU hours = 14.20 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1935.1139156286988 STD_LMP = 66.01457228706133 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.97188571 PBE_energy_eV_per_atom = -7.95855523 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.92609100 PBE_energy_eV_per_atom = -7.91582116 DH_LMP_raw_PBE = 0.04579471 eV/atom DH_LMP_PBE = 0.04579471 eV/atom DH_PBE = 0.04273407 eV/atom Cp_solid_PBE = 2.02299807e-04 eV/atom/K Cp_liquid_PBE = 3.02655781e-04 eV/atom/K Cp_avg_PBE = 2.52477794e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.04273407 eV/atom MT_PBE = 1805.78254062 K