======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.144488000000001 0.0000000000000000 9.1620240000000006 0.0000000000000000 11.643280000000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.144 9.162 11.643 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 2 2 8 total: 14 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.5886451240543907E-002 0.0000000000000000 0.10914618865875050 -0.0000000000000000 -9.8575699434017769E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 8 8 8 32 total: 56 POSCAR_STRCT atoms = 56 Accepted radius = 11 with 56 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps ['Cs', 'Ti', 'Al', 'O'] elements: ['Cs', 'Ti', 'Al', 'O'] counts: [8, 8, 8, 32] solid atom IDs: 1:56 liquid atom IDs: 57:112 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 = -793.544243 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 6187.166657 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -8601.569670 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1218.490440 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 15158.738580 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 417.223177 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 10951.996760 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 8593.934851 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 1006.751550 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/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 = 7253.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7270.2810538274534 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -1197.243135 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/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 = 6964.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6950.8388646956446 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 208.692271 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6707.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6697.3965328135700 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -1229.415620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -7397.997246 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 1352.586770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -1651.421674 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -1955.424936 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3781.621150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2970.004456 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1998.81 K Uncertainty = 5514.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1998.8081856290000 5520.7179191105824 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 === Find next job to run === 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 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -4532.191204 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2206.90 K Uncertainty = 6958.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2206.8975602000000 6951.5656841559994 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 1 0 1 === Find next job to run === 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: 1 MD duplicate(s) at 2400.0000000000000 K 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -4503.562100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 96.610224 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 7022.203600 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 6086.854520 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = -7996.226148 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 4 Current scale = 1.0500000000000003 Pressure = -5930.759168 New scale = 1.0450000000000004 ============================== Iteration 5 Current scale = 1.0450000000000004 Pressure = -66.296773 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -6065.593530 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 605.415300 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 15 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 4 | 0 | 4 2400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 15145.03 K Uncertainty = 5483.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 15145.034140587459 5482.0478145367297 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 4 0 4 2400 1 0 1 === Find next job to run === 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: 1 MD duplicate(s) at 2600.0000000000000 K 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 2600, 2600, 1 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 6833.083960 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -2483.852026 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 3 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 4 | 0 | 4 2400 | 1 | 0 | 1 2600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2601.70 K Uncertainty = 7788.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2601.6962800319998 7794.2645796377465 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 4 0 4 2400 1 0 1 2600 0 1 1 === Find next job to run === 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K 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 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -7674.364020 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 3481.344150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 108.637205 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 7039.229370 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 2404.087890 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 1832.598740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 1251.530109 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -2060.740570 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 8 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 4 | 0 | 4 2400 | 2 | 2 | 4 2600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2292.69 K Uncertainty = 8334.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2292.6921619520003 8338.6925547113169 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 4 0 4 2400 2 2 4 2600 0 4 4 current fit 1 2292.6921619520003 8338.6925547113169 possibilities: current fit 1 2292.6921619520003 8333.5885951789005 possibilities: 500.00000000000000 2 0 2 1 2292.6921619520003 8266.1286347983005 1000.0000000000000 2 0 2 1 2311.8679582944901 6881.8489479811669 1000.0000000000000 2 0 2 1 2311.8679582944901 6893.6176349619609 1500.0000000000000 2 0 2 1 2298.4167785128366 6775.3342710020579 1500.0000000000000 2 0 2 1 2298.4167785128366 6756.8573276632533 1750.0000000000000 2 0 2 1 2293.4683871417537 6723.9736383119598 1750.0000000000000 2 0 2 1 2293.4683871417537 6725.9286893888438 1875.0000000000000 8 0 8 1 2299.1086457368829 5480.6321372972907 1875.0000000000000 6 2 8 1 2254.2020911000000 9034.5284010350770 2000.0000000000000 4 4 8 1 2253.7228005679999 8670.1846374397173 2000.0000000000000 6 2 8 1 2316.8312210108029 5874.1172313847601 2200.0000000000000 8 0 8 1 2369.5042265320130 6579.4849811407166 2200.0000000000000 4 4 8 1 2182.0735554600001 8069.4210381650782 2400.0000000000000 4 4 8 1 2328.0828523005998 8238.5140743375086 2400.0000000000000 4 4 8 1 2328.0828523005998 8272.8995165652741 2600.0000000000000 0 8 8 1 2285.9862861678030 129.95589271303481 750.00000000000000 4 0 4 1 2310.1427672770255 6540.8893478358550 1250.0000000000000 4 0 4 1 2289.9213884915489 5801.6468896686183 1625.0000000000000 4 0 4 1 2299.0319346679298 5335.6869670689812 1812.5000000000000 4 0 4 1 2309.8117337057201 5369.0921533686587 1937.5000000000000 3 1 4 1 2274.8875035228739 7071.8671926776015 2100.0000000000000 3 1 4 1 2298.8064688184504 6902.7234968580597 2300.0000000000000 3 1 4 1 2356.0117039861361 6972.4250965656847 2500.0000000000000 1 3 4 1 2293.1851671458599 1619.4795274763253 === Find next job to run === 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2600.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 8 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1400 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 976.044936 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1500 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 2313.169120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1600 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -773.284428 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1700 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -6527.210220 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 1108.293887 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 10 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 4 | 0 | 4 2400 | 2 | 2 | 4 2600 | 2 | 6 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2356.56 K Uncertainty = 8418.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2356.5634332300001 8425.2447993055830 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 4 0 4 2400 2 2 4 2600 2 6 8 === Find next job to run === 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 1 MD duplicate(s) at 2800.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 3755.237350 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 11 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 4 | 0 | 4 2400 | 2 | 2 | 4 2600 | 2 | 6 | 8 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2357.49 K Uncertainty = 9110.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2357.4861351196000 9107.8801187862628 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 4 0 4 2400 2 2 4 2600 2 6 8 2800 0 1 1 === Find next job to run === 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 9294.628248 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = 1746.052007 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -3467.150459 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 720.648979 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 14 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 4 | 0 | 4 2400 | 2 | 2 | 4 2600 | 2 | 6 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2371.63 K Uncertainty = 176.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2369.6616184044374 175.53133859770591 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 4 0 4 2400 2 2 4 2600 2 6 8 2800 0 4 4 current fit 1 2369.6616184044374 175.53133859770591 possibilities: current fit 1 2370.4486926693139 175.46186029767370 possibilities: 500.00000000000000 2 0 2 1 2370.6443438800920 176.52156797248651 1000.0000000000000 2 0 2 1 2368.5937541070793 172.27503992416061 1000.0000000000000 2 0 2 1 2369.1703032204805 172.97382396862420 1500.0000000000000 2 0 2 1 2367.5631686978290 162.28789377915902 1500.0000000000000 2 0 2 1 2367.8355675716653 162.92466869223099 1750.0000000000000 2 0 2 1 2368.8737587836504 158.84605046040423 1750.0000000000000 2 0 2 1 2369.0974150556658 158.19309699297108 1875.0000000000000 8 0 8 1 2376.3913953636838 129.87598453353203 1875.0000000000000 6 2 8 1 2263.3569580228004 8034.7632444653500 2000.0000000000000 4 4 8 1 2380.9752894043745 331.00804798338618 2000.0000000000000 6 2 8 1 2387.8802949488850 129.32240432092365 2200.0000000000000 8 0 8 1 2430.8981161120646 154.17722346370664 2200.0000000000000 4 4 8 1 2236.5141646651318 165.68187757575640 2400.0000000000000 4 4 8 1 2376.6363091106250 163.66418168917593 2400.0000000000000 5 3 8 1 2460.1549900598134 248.26575789349607 2600.0000000000000 4 12 16 1 2331.1682532028944 118.70853524165548 2600.0000000000000 4 12 16 1 2331.1668152128377 118.90533781718395 2800.0000000000000 0 8 8 1 2315.1990054986250 109.52971932997410 750.00000000000000 4 0 4 1 2368.9156800307551 171.98760466775136 1250.0000000000000 4 0 4 1 2364.9566954085353 154.09144320448598 1625.0000000000000 4 0 4 1 2365.5205801758116 138.19211844566169 1812.5000000000000 4 0 4 1 2372.0045579362040 131.90533515862631 1937.5000000000000 3 1 4 1 2371.1149533050038 203.12776065145272 2100.0000000000000 3 1 4 1 2377.5048538318561 168.56689377660902 2300.0000000000000 3 1 4 1 2418.4631731261934 186.92207876523037 2500.0000000000000 1 3 4 1 2331.0867585862006 130.02967067409796 2700.0000000000000 0 4 4 1 2308.3846097690043 108.83433776360168 === Find next job to run === 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 2 MD duplicate(s) at 1750.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 1750, 1750, 2 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 4043.881760 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 33 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 4 | 0 | 4 2400 | 2 | 2 | 4 2600 | 2 | 6 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2368.61 K Uncertainty = 159.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2369.6404693072950 157.81522671885637 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 0 2 1875 4 0 4 2000 2 2 4 2200 4 0 4 2400 2 2 4 2600 2 6 8 2800 0 4 4 current fit 1 2369.6404693072950 157.81522671885637 possibilities: current fit 1 2368.5251748526184 157.74329102342639 possibilities: 500.00000000000000 2 0 2 1 2369.7705135488277 158.20843353162110 1000.0000000000000 2 0 2 1 2368.2093938243306 156.85760244121036 1000.0000000000000 2 0 2 1 2368.0865855986208 156.02144104419381 1500.0000000000000 2 0 2 1 2367.1547447618887 150.46081995322220 1500.0000000000000 2 0 2 1 2367.2067523522364 150.45091940318704 1750.0000000000000 4 0 4 1 2368.7090639886869 139.91655498902935 1750.0000000000000 4 0 4 1 2367.6543333429536 138.64503790010869 1875.0000000000000 8 0 8 1 2375.2998852699939 125.43637353921891 1875.0000000000000 6 2 8 1 2259.9410859059999 706.79387465270179 2000.0000000000000 4 4 8 1 2353.5681116492219 243.09226059583409 2000.0000000000000 6 2 8 1 2388.4821400559022 125.76531066071331 2200.0000000000000 8 0 8 1 2426.7922484820911 142.78746723950493 2200.0000000000000 4 4 8 1 2244.3000411541320 143.64696972285918 2400.0000000000000 4 4 8 1 2376.2179450308604 148.32029601028700 2400.0000000000000 5 3 8 1 2445.5266547695796 200.36955350192900 2600.0000000000000 4 12 16 1 2335.9265738819863 112.73176388381717 2600.0000000000000 4 12 16 1 2335.5973655282937 113.18697154679158 2800.0000000000000 0 8 8 1 2319.1916038558743 106.11679447081261 750.00000000000000 4 0 4 1 2368.1764302977090 156.82755753678904 1250.0000000000000 4 0 4 1 2365.4566597954827 146.74716977695817 1625.0000000000000 4 0 4 1 2365.8799776156729 133.15000522933369 1812.5000000000000 4 0 4 1 2372.0815235186938 127.19375586286822 1937.5000000000000 3 1 4 1 2364.1537806053998 179.49766277620574 2100.0000000000000 3 1 4 1 2373.3896151143458 151.82605817445435 2300.0000000000000 3 1 4 1 2411.1004791881878 164.13379695702832 2500.0000000000000 1 3 4 1 2334.6267554696306 123.08032357502343 2700.0000000000000 0 4 4 1 2312.3530460304432 105.48658213402254 === Find next job to run === 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2700.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2700, 2700, 4 Adaptive temp step = 100 2700 Start running job (temp, id) 2700 1000 ... Using closest available scale or default: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -817.029752 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2700 1100 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -2233.690189 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2700 1200 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -1957.381177 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2700 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -3510.910150 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 37 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 4 | 0 | 4 2400 | 2 | 2 | 4 2600 | 2 | 6 | 8 2700 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2312.34 K Uncertainty = 105.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2312.5160881279080 105.05337331780984 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 0 2 1875 4 0 4 2000 2 2 4 2200 4 0 4 2400 2 2 4 2600 2 6 8 2700 0 4 4 2800 0 4 4 current fit 1 2312.5160881279080 105.05337331780984 possibilities: current fit 1 2312.4577618285684 105.13230288241382 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 -7.326091 0.129622 1011.835229 19.513392 4157.867756 -0.00000018 down 1.810e-08 P1 (1) 1500/1 -7.175956 0.190775 1489.196720 20.041707 4646.261184 -0.00000049 down 1.060e-06 P1 (1) 1750/1 -7.136998 0.221961 1732.635045 21.723512 -5584.054128 -0.00000707 down 1.900e-06 P1 (1) 1750/2 -7.131198 0.226571 1768.617800 21.388724 3039.239088 -0.00000060 down 1.390e-06 P1 (1) 1875/1 -7.114317 0.243823 1903.292815 20.834566 2807.691344 -0.00000503 down 5.440e-07 P1 (1) 1875/2 -7.109630 0.242784 1895.182770 21.229520 4843.933730 -0.00000314 down 5.870e-07 P1 (1) 1875/3 -7.085661 0.231775 1809.246415 21.593616 -2108.068695 0.00000073 up 5.940e-07 P1 (1) 1875/4 -7.133498 0.239905 1872.703950 21.279016 1575.194279 -0.00000269 down 9.190e-07 P1 (1) 2000/1 -7.079812 0.250160 1952.758765 21.536115 -295.403875 -0.00000022 down 3.440e-06 P1 (1) 2000/2 -7.053431 0.253432 1978.295225 21.694527 -734.752450 0.00000135 up 3.520e-09 P1 (1) 2000/3 -7.092101 0.253039 1975.232535 20.952633 4403.618749 0.00000040 up 3.490e-08 P1 (1) 2000/4 -7.079395 0.254237 1984.586135 21.634794 9153.277025 -0.00000328 down 3.310e-06 P1 (1) 2200/1 -7.019564 0.281696 2198.929255 21.740240 4594.689274 -0.00000530 down 1.200e-06 P1 (1) 2200/2 -7.056711 0.277364 2165.113360 21.234781 -3363.461028 0.00000015 up 1.610e-06 P1 (1) 2200/3 -7.026600 0.285079 2225.338170 21.931239 1170.152428 0.00000212 up 4.200e-08 P1 (1) 2200/4 -7.016166 0.285171 2226.056280 21.963642 -1741.887536 -0.00000432 down 1.620e-06 P1 (1) 2400/1 -7.029793 0.310363 2422.702075 22.090848 2925.285619 -0.00000012 down 1.790e-06 P1 (1) 2400/2 -6.990964 0.309787 2418.211005 22.204180 55.333980 0.00000131 up 3.480e-06 P1 (1) 2400/3 -7.002112 0.305168 2382.154610 21.590316 2146.491613 -0.00000309 down 6.890e-07 P1 (1) 2400/4 -6.991605 0.315065 2459.410390 22.718923 4223.389427 -0.00000006 down 1.180e-05 P1 (1) 2600/1 -6.933209 0.324535 2533.333055 23.382925 8720.501094 0.00000014 up 1.120e-05 P1 (1) 2600/2 -6.906147 0.328010 2560.458530 22.794564 5859.173665 -0.00000017 down 1.110e-05 P1 (1) 2600/3 -6.934473 0.334059 2607.676885 22.929055 168.787809 0.00000120 up 7.590e-06 P1 (1) 2600/4 -6.896365 0.326443 2548.225660 22.555982 8667.978639 0.00000920 up 2.530e-05 P1 (1) 2600/5 -6.906272 0.328336 2563.000080 22.903995 2263.723121 -0.00000098 down 2.750e-06 P1 (1) 2600/6 -6.975206 0.332165 2592.889865 23.043385 3297.367293 -0.00000424 down 2.470e-06 P1 (1) 2600/7 -6.943552 0.336072 2623.385650 22.232926 9582.595005 0.00000014 up 3.350e-06 P1 (1) 2600/8 -6.911223 0.328590 2564.988130 23.246858 4956.967427 0.00000220 up 6.290e-06 P1 (1) 2700/1 -6.908709 0.349290 2726.572210 22.852155 6363.696052 -0.00000441 down 2.190e-05 P1 (1) 2700/2 -6.865898 0.343522 2681.545080 23.114293 5828.423842 0.00000735 up 1.180e-05 P1 (1) 2700/3 -6.873125 0.338085 2639.099165 23.358680 5320.713596 -0.00000003 down 4.460e-06 P1 (1) 2700/4 -6.901426 0.346630 2705.804440 23.360950 256.005421 -0.00000277 down 1.280e-05 P1 (1) 2800/1 -6.842387 0.350227 2733.886295 23.405378 9861.010072 0.00000754 up 3.500e-05 P1 (1) 2800/2 -6.833763 0.352059 2748.180850 23.365310 2555.808461 0.00000444 up 2.410e-05 P1 (1) 2800/3 -6.852964 0.357510 2790.736075 23.266937 10907.027498 0.00000681 up 1.480e-05 P1 (1) 2800/4 -6.871536 0.360094 2810.903610 23.605179 13490.943635 -0.00000454 down 1.520e-05 P1 (1) 500/1 -7.386753 0.063515 495.799578 19.351925 533.847784 0.00000001 up 8.770e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 37 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 4 | 0 | 4 2400 | 2 | 2 | 4 2600 | 2 | 6 | 8 2700 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2313.30 K Uncertainty = 105.11 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/592e5886-af98-427d-9b5b-7900096e7dc5/Cs2Ti2Al2O8/Dir_lammps/cost_table.out Collected 90 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 37 Total log files (incl. subruns) = 90 Total wall time = 3:28:28 Total seconds = 12508 Total GPU hours = 3.47 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 2313.298760827456 STD_LMP = 105.1072205672551 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.97249440 PBE_energy_eV_per_atom = -6.98312219 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.91579873 PBE_energy_eV_per_atom = -6.92831721 DH_LMP_raw_PBE = 0.05669567 eV/atom DH_LMP_PBE = 0.03070907 eV/atom DH_PBE = 0.02881838 eV/atom Cp_solid_PBE = 2.20387498e-04 eV/atom/K Cp_liquid_PBE = 2.99344438e-04 eV/atom/K Cp_avg_PBE = 2.59865968e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.05480498 eV/atom MT_PBE = 2170.87419735 K