======================================================================================================= 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/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/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 = 2139.699068 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 = 10920.616910 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3331.943430 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -1680.226607 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 22901.472500 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 4542.104292 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6630.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6615.5795923918149 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 11361.291170 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 13579.298810 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 2359.082040 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/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 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10784.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10788.017739376317 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 12509.189380 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 9280.882610 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 8902.348560 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = -950.988370 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/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 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10872.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10874.228560429723 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 13487.867437 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -289.052638 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2102.876983 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6077.888160 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -4518.451995 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -137.224212 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1415.306766 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -3542.415066 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 3 | 1 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2179.62 K Uncertainty = 10426.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2179.6195114000002 10427.736126023070 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 2600.0000000000000 K 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1985.072678 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2110.262450 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 1 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 4086.951050 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 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 | 3 | 1 | 4 2200 | 0 | 1 | 1 2400 | 1 | 3 | 4 2600 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2145.51 K Uncertainty = 10709.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2145.5061763327999 10701.150799572513 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 0 1 1 2400 1 3 4 2600 0 1 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 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: 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -6732.201149 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 1438.646920 Converged! Now running full trajectory... Completed! ============================== 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -8650.255634 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -7284.737820 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 2455.506215 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -8758.597980 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 11629.285850 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 6258.093499 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = 4030.065580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 13917.038950 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 1499.385125 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -3866.181040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -5950.773344 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -1026.290360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 4535.889070 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 1 | 3 | 4 2400 | 1 | 3 | 4 2600 | 2 | 2 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2205.31 K Uncertainty = 10236.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2205.3054933000003 10207.709026035429 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 1 3 4 2400 1 3 4 2600 2 2 4 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 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 = 1543.362100 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 = -5230.893150 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 2438.112900 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 = 3951.305268 Converged! Now running full trajectory... Completed! ============================== 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2669.978290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3105.859454 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 6261.985665 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 1425.103510 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/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 13 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 | 3 | 1 | 4 2200 | 1 | 3 | 4 2400 | 1 | 3 | 4 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2271.25 K Uncertainty = 221.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2269.6216143807965 219.03239086496635 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 1 3 4 2400 1 3 4 2600 2 2 4 2800 0 4 4 current fit 1 2269.6216143807965 219.03239086496635 possibilities: current fit 1 2269.6050080229215 220.81960591235736 possibilities: 500.00000000000000 2 0 2 1 2270.0330348020061 219.37227491143398 1000.0000000000000 2 0 2 1 2265.7617928039799 203.52117575671770 1000.0000000000000 2 0 2 1 2265.6305363602801 204.17806075825655 1500.0000000000000 2 0 2 1 2262.5237972726254 185.90405957392588 1500.0000000000000 2 0 2 1 2264.0821277710065 186.75645990298790 1750.0000000000000 2 0 2 1 2266.9453967186596 182.35842052125273 1750.0000000000000 2 0 2 1 2267.5467325801073 182.24762502390985 1875.0000000000000 8 0 8 1 2282.5581564468985 141.08816624568462 1875.0000000000000 7 1 8 1 2276.3665269955577 240.72575150475282 2000.0000000000000 6 2 8 1 2278.5997795010362 201.15587790722518 2000.0000000000000 5 3 8 1 2263.4283690544435 311.47144351074058 2200.0000000000000 2 6 8 1 2188.1922607043161 167.17257607318911 2200.0000000000000 4 4 8 1 2334.3110773645644 247.93278384701077 2400.0000000000000 2 6 8 1 2219.5479418450032 148.93706862130460 2400.0000000000000 3 5 8 1 2308.9406663379264 249.77336637794767 2600.0000000000000 4 4 8 1 2276.0239577791999 635.88838176399997 2600.0000000000000 2 6 8 1 2194.3374083089197 117.05723307905430 2800.0000000000000 0 8 8 1 2207.2254866661142 119.05845530966330 750.00000000000000 4 0 4 1 2263.3781687345622 200.35363656094873 1250.0000000000000 4 0 4 1 2257.7698338153646 166.98644295974586 1625.0000000000000 4 0 4 1 2262.9202494511264 145.86370304486653 1812.5000000000000 4 0 4 1 2275.2523225279938 140.67715085015814 1937.5000000000000 3 1 4 1 2274.9564715328538 216.26574023461822 2100.0000000000000 2 2 4 1 2249.0426516366974 223.67290324097357 2300.0000000000000 1 3 4 1 2204.0101049802124 150.88974843398182 2500.0000000000000 1 3 4 1 2231.7415818258569 152.64851999626541 2700.0000000000000 1 3 4 1 2252.7744132436196 169.76342867960224 === 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -3635.012920 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 13 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 | 3 | 1 | 4 2200 | 1 | 3 | 4 2400 | 1 | 3 | 4 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2266.53 K Uncertainty = 181.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2266.8351596713146 181.83674750394010 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 0 2 1875 4 0 4 2000 3 1 4 2200 1 3 4 2400 1 3 4 2600 2 2 4 2800 0 4 4 current fit 1 2266.8351596713146 181.83674750394010 possibilities: current fit 1 2267.0823440830923 182.38461634338682 possibilities: 500.00000000000000 2 0 2 1 2267.9632740307302 182.16718341934543 1000.0000000000000 2 0 2 1 2265.4543608687800 176.99058518487149 1000.0000000000000 2 0 2 1 2265.4650626430825 175.64180508178998 1500.0000000000000 2 0 2 1 2263.8764720054364 165.46463801030532 1500.0000000000000 2 0 2 1 2263.0200738072435 165.46792541954494 1750.0000000000000 4 0 4 1 2268.9496105275612 151.00407909833822 1750.0000000000000 4 0 4 1 2268.2919176717655 149.88545423811536 1875.0000000000000 8 0 8 1 2281.5649216244133 133.54416884912263 1875.0000000000000 7 1 8 1 2268.3666191902744 201.32285494271579 2000.0000000000000 6 2 8 1 2273.7167385725338 173.25575175377358 2000.0000000000000 5 3 8 1 2243.3661729980076 222.93652814643582 2200.0000000000000 2 6 8 1 2195.5070998446790 144.07819834313474 2200.0000000000000 4 4 8 1 2319.7518389505631 193.45962961998111 2400.0000000000000 2 6 8 1 2226.7541413801850 132.81001523654834 2400.0000000000000 3 5 8 1 2298.0915847931246 190.78869308845947 2600.0000000000000 4 4 8 1 2372.7902454779187 322.70022768157469 2600.0000000000000 2 6 8 1 2202.1936043391947 110.36185761596349 2800.0000000000000 0 8 8 1 2215.3851670417625 112.17091600237818 750.00000000000000 4 0 4 1 2264.4281282212214 175.22328112475165 1250.0000000000000 4 0 4 1 2261.2325522159285 156.25931427851225 1625.0000000000000 4 0 4 1 2264.7851640660160 138.87108307669237 1812.5000000000000 4 0 4 1 2274.7820240819733 133.43227071702793 1937.5000000000000 3 1 4 1 2269.2807902662116 184.19686892400233 2100.0000000000000 2 2 4 1 2242.5622879286384 177.02201429606728 2300.0000000000000 1 3 4 1 2211.2349363721801 133.41162508901661 2500.0000000000000 1 3 4 1 2239.9466199845583 138.41255093454743 2700.0000000000000 1 3 4 1 2260.5491335515080 153.16350668179652 === 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: 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, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 8 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1400 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 1141.728710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1500 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 811.575040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1600 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 6446.268101 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 5300.250770 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = -6603.493343 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 4 Current scale = 1.0600000000000003 Pressure = 1272.830440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1700 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -1067.693940 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 33 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 17 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 | 3 | 1 | 4 2200 | 1 | 3 | 4 2400 | 1 | 3 | 4 2600 | 2 | 6 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2201.70 K Uncertainty = 110.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2201.9886457269899 110.82630410992483 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 0 2 1875 4 0 4 2000 3 1 4 2200 1 3 4 2400 1 3 4 2600 2 6 8 2800 0 4 4 current fit 1 2201.9886457269899 110.82630410992483 possibilities: current fit 1 2201.8995969958214 109.66933963917488 possibilities: 500.00000000000000 2 0 2 1 2201.7359097701615 109.81004753528572 1000.0000000000000 2 0 2 1 2202.0059196937086 109.67887520475718 1000.0000000000000 2 0 2 1 2202.0303252527610 109.28846364006695 1500.0000000000000 2 0 2 1 2203.7244828190369 107.69873693273216 1500.0000000000000 2 0 2 1 2203.8443248954536 107.71993490913283 1750.0000000000000 4 0 4 1 2211.6821318713714 101.70600635498077 1750.0000000000000 4 0 4 1 2212.6785441287639 101.59716322926752 1875.0000000000000 8 0 8 1 2229.9522492022111 93.014825042983006 1875.0000000000000 7 1 8 1 2187.1967820321202 107.65870929737505 2000.0000000000000 6 2 8 1 2206.1151685200271 100.16090854207197 2000.0000000000000 5 3 8 1 2161.5283085110550 110.01870516345090 2200.0000000000000 2 6 8 1 2159.3840455009504 101.30220481229441 2200.0000000000000 4 4 8 1 2242.4390440501938 100.54834655119846 2400.0000000000000 2 6 8 1 2192.6330061644180 101.68786630628352 2400.0000000000000 2 6 8 1 2193.0430231083651 101.35039103429260 2600.0000000000000 4 12 16 1 2212.3104878759582 109.20230484121251 2600.0000000000000 2 14 16 1 2168.4430084839018 87.736614064286528 2800.0000000000000 0 8 8 1 2189.5292849232642 97.436803418175160 750.00000000000000 4 0 4 1 2202.6367556379496 110.09069156530495 1250.0000000000000 4 0 4 1 2203.0439204611271 106.90758531666489 1625.0000000000000 4 0 4 1 2212.4762473999613 99.923003214575644 1812.5000000000000 4 0 4 1 2224.5755432790857 94.882645944496858 1937.5000000000000 3 1 4 1 2196.3674601712878 103.59787159672126 2100.0000000000000 2 2 4 1 2181.5422568886011 103.20511664144861 2300.0000000000000 1 3 4 1 2178.1750821226392 99.897343998566512 2500.0000000000000 1 3 4 1 2202.0054216470721 106.18274048665646 2700.0000000000000 0 4 4 1 2185.7503000003426 96.335071625200712 === 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 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, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -5917.946388 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -7709.113292 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -2608.704510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -4834.784139 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 17 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 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 1 | 3 | 4 2400 | 1 | 3 | 4 2600 | 2 | 6 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2212.57 K Uncertainty = 101.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2212.4689124497777 101.34961381119543 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 4 0 4 2000 3 1 4 2200 1 3 4 2400 1 3 4 2600 2 6 8 2800 0 4 4 current fit 1 2212.4689124497777 101.34961381119543 possibilities: current fit 1 2212.4205313067991 101.41705075293132 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 -7.324611 0.127995 999.130118 19.354608 3798.206449 -0.00000087 down 6.070e-08 P1 (1) 1500/1 -7.174258 0.189529 1479.468900 20.019146 5187.655662 -0.00000072 down 1.480e-07 P1 (1) 1750/1 -7.130640 0.223349 1743.473410 20.849466 2434.536251 -0.00000164 down 5.550e-07 P1 (1) 1750/2 -7.137279 0.223743 1746.545275 20.594460 146.695917 0.00000079 up 1.690e-07 P1 (1) 1750/3 -7.123426 0.225247 1758.287920 20.730566 -2101.399604 -0.00000315 down 9.790e-07 P1 (1) 1750/4 -7.128105 0.217604 1698.624700 20.806431 -2247.649392 0.00000003 up 1.450e-07 P1 (1) 1875/1 -7.100323 0.234791 1832.783265 21.165432 -7632.148763 0.00000160 up 1.560e-07 P1 (1) 1875/2 -7.096735 0.234782 1832.717125 21.252907 1173.757204 0.00000124 up 3.180e-07 P1 (1) 1875/3 -7.109149 0.241280 1883.441885 21.380223 -1186.016642 -0.00000128 down 2.670e-08 P1 (1) 1875/4 -7.109186 0.237962 1857.539900 21.076558 -2190.202345 0.00000107 up 1.290e-06 P1 (1) 2000/1 -7.058750 0.256902 2005.383610 21.663903 1795.913271 0.00000174 up 6.220e-07 P1 (1) 2000/2 -7.041173 0.256025 1998.538315 21.580955 4246.019533 0.00000446 up 7.180e-07 P1 (1) 2000/3 -7.072382 0.261725 2043.033380 21.597666 -284.708067 -0.00000027 down 4.450e-06 P1 (1) 2000/4 -7.059298 0.254037 1983.023240 21.895969 -1414.095375 -0.00000104 down 6.020e-08 P1 (1) 2200/1 -7.048303 0.280769 2191.688680 21.812664 3195.396179 0.00000418 up 4.600e-06 P1 (1) 2200/2 -7.030172 0.277691 2167.666405 22.277644 2711.944068 -0.00000545 down 2.500e-06 P1 (1) 2200/3 -6.991869 0.282604 2206.014205 22.453985 5128.765353 0.00000112 up 3.210e-06 P1 (1) 2200/4 -7.031227 0.277231 2164.070730 21.872631 -3810.668077 -0.00000779 down 3.700e-06 P1 (1) 2400/1 -6.920771 0.306154 2389.846235 22.943934 9528.331112 0.00000770 up 2.190e-05 P1 (1) 2400/2 -7.016453 0.301746 2355.438980 21.915935 1501.947090 -0.00000293 down 1.960e-06 P1 (1) 2400/3 -7.017099 0.310123 2420.831290 22.030543 2720.590130 -0.00000432 down 3.450e-06 P1 (1) 2400/4 -7.000052 0.303501 2369.138945 22.237802 -1976.373165 -0.00000080 down 3.940e-06 P1 (1) 2600/1 -6.907748 0.326670 2549.994975 22.971279 5421.426048 0.00000520 up 1.800e-05 P1 (1) 2600/2 -6.946256 0.332138 2592.683580 22.955099 2642.622514 0.00000113 up 2.480e-06 P1 (1) 2600/3 -6.917872 0.336702 2628.307050 22.608074 4117.245989 0.00000114 up 2.370e-06 P1 (1) 2600/4 -6.910913 0.330393 2579.055225 22.656997 10324.811680 0.00000007 up 2.080e-05 P1 (1) 2600/5 -6.911822 0.328069 2560.917980 22.767594 6765.255867 -0.00000201 down 1.000e-05 P1 (1) 2600/6 -6.900240 0.327507 2556.532095 23.026130 13559.797325 0.00000138 up 1.350e-05 P1 (1) 2600/7 -6.878899 0.334622 2612.068860 24.040354 1951.002318 -0.00000249 down 3.860e-05 P1 (1) 2600/8 -6.919543 0.333161 2600.663020 23.531390 10293.771554 0.00000463 up 7.450e-06 P1 (1) 2800/1 -6.883857 0.360406 2813.340545 22.927379 12500.780749 -0.00000394 down 6.990e-06 P1 (1) 2800/2 -6.890629 0.357526 2790.859670 22.809181 8031.983497 0.00000347 up 1.130e-05 P1 (1) 2800/3 -6.879516 0.357754 2792.638050 22.367597 5438.545589 0.00001013 up 9.970e-06 P1 (1) 2800/4 -6.870626 0.362045 2826.131765 23.453105 10121.411675 -0.00000070 down 1.860e-05 P1 (1) 500/1 -7.387182 0.064310 502.009826 19.325082 803.166306 -0.00000055 down 7.590e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 17 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 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 1 | 3 | 4 2400 | 1 | 3 | 4 2600 | 2 | 6 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2212.08 K Uncertainty = 101.41 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/cost_table.out Collected 94 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 35 Total log files (incl. subruns) = 94 Total wall time = 35:32:20 Total seconds = 127940 Total GPU hours = 35.54 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2212.079522765143 STD_LMP = 101.41035644840285 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.98155137 PBE_energy_eV_per_atom = -6.99455745 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.92666189 PBE_energy_eV_per_atom = -6.94082785 DH_LMP_raw_PBE = 0.05488947 eV/atom DH_LMP_PBE = 0.05488947 eV/atom DH_PBE = 0.05372960 eV/atom Cp_solid_PBE = 2.11232718e-04 eV/atom/K Cp_liquid_PBE = 2.57205707e-04 eV/atom/K Cp_avg_PBE = 2.34219212e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.05372960 eV/atom MT_PBE = 2165.33569796 K