======================================================================================================= 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: 6.6612054399999998 -5.7385298499999999 7.8760232399999985 1.8340784600000006 -8.5987530000000003 -7.8760232399999985 9.6786641600000003 5.7349131399999997 -2.5968082799999976 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.804 11.804 11.546 94.676 85.325 90.193 In UNIT-cell, number of atoms: 3 4 total: 7 Inverse Matrix is: 4.2237522378955811E-002 1.8939626404648361E-002 7.0661654751327269E-002 -4.4721183425502901E-002 -5.8525907977924556E-002 4.1869217775550069E-002 5.8660738555997995E-002 -5.8660747726270619E-002 -2.9256394503452285E-002 In SUPER-cell, number of atoms: 60 80 total: 140 POSCAR_STRCT atoms = 140 Accepted radius = 11 with 140 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps ['C', 'Al'] elements: ['C', 'Al'] counts: [60, 80] solid atom IDs: 1:140 liquid atom IDs: 141:280 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 = 11128.909950 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -28405.774900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -9099.083530 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 11128.975790 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 814.855988 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 24944.193100 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -15105.024400 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 3840.550620 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 61961.848900 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 42375.407900 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 17217.293500 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -4601.726010 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 13035.560650 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 1578.807000 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7584.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7608.3634717440327 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 54616.369700 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 27739.534930 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 5010.896130 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -25342.407210 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = -10321.371470 New scale = 1.0275000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7333.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7336.7670794584519 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 6999.794950 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -13819.967680 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -1187.119300 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/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 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1387.72 K Uncertainty = 7134.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1387.7171264999999 7134.8953471667874 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -1219.296890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -2617.535550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -1359.708667 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -6191.301600 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 3568.534255 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 10030.280700 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -15292.316810 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -7297.084540 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 8456.524940 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 5 Current scale = 1.0350000000000006 Pressure = 1606.600331 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 2909.321810 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/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 1250 | 1 | 0 | 1 1375 | 2 | 2 | 4 1500 | 2 | 2 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1448.16 K Uncertainty = 7000.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1448.1580200000001 6978.5163507985189 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 2 2 4 1500 2 2 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 5070.904466 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -22208.077110 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -5961.637460 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = -3693.864133 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 6603.372036 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -23564.654370 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -9476.061300 New scale = 1.027500000000001 ============================== Iteration 4 Current scale = 1.027500000000001 Pressure = 586.849710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.027500000000001 ============================== Iteration 1 Current scale = 1.027500000000001 Pressure = 2285.023380 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -7777.598790 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -3907.178059 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 2 | 2 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1437.53 K Uncertainty = 6887.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1437.5326795000001 6903.6165180775679 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2 2 4 1500 2 2 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -11291.105833 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 1207.932723 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 2 | 2 | 4 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1430.12 K Uncertainty = 6955.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1430.1188568719999 6976.9842476722160 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2 2 4 1500 2 2 4 1625 0 1 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 7301.640730 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -15323.105140 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -2381.658570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -9053.003583 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = 5448.049610 Step reduced to 0.0025 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -1013.299220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 849.039395 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 2 | 2 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1432.83 K Uncertainty = 79.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1432.8773698895327 79.314547717566228 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2 2 4 1500 2 2 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 current fit 1 1432.8773698895327 79.314547717566228 possibilities: current fit 1 1432.6420409268819 79.390703059429129 possibilities: 500.00000000000000 2 0 2 1 1432.6075440241218 78.484780950307055 1000.0000000000000 2 0 2 1 1434.1254569833463 73.483955940581012 1000.0000000000000 2 0 2 1 1434.0293360918749 73.597866836826782 1250.0000000000000 8 0 8 1 1446.0550514412562 57.028484837286570 1250.0000000000000 6 2 8 1 1380.6681931999999 2019.6846176591350 1375.0000000000000 4 4 8 1 1417.6352521911535 78.284749586747964 1375.0000000000000 6 2 8 1 1470.1030029566082 58.513180480017397 1500.0000000000000 4 4 8 1 1450.3748800619962 83.836379248088051 1500.0000000000000 2 6 8 1 1397.3823712458745 54.401230675855189 1625.0000000000000 0 8 8 1 1415.6562099437758 54.658210834977936 1625.0000000000000 2 6 8 1 1559.5331765355766 357.19993365218164 1750.0000000000000 0 2 2 1 1427.4473253697281 68.427629813856086 1750.0000000000000 0 2 2 1 1426.9827764914307 68.577577855244016 2000.0000000000000 0 2 2 1 1429.7064191794279 70.550419852927206 750.00000000000000 4 0 4 1 1433.4667380520418 73.744240727980113 1125.0000000000000 4 0 4 1 1438.0228832698517 62.115103147976264 1312.5000000000000 3 1 4 1 1434.3263123447948 74.478335395902775 1437.5000000000000 2 2 4 1 1434.0750488311617 71.448626620323168 1562.5000000000000 1 3 4 1 1428.1731364840800 70.370380975916817 1687.5000000000000 0 4 4 1 1419.5645604199121 55.967024286187026 1875.0000000000000 0 4 4 1 1425.4057105675051 59.903666208335210 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 2 MD duplicate(s) at 1750.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 2 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -682.413430 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 2 | 2 | 4 1625 | 0 | 4 | 4 1750 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1427.34 K Uncertainty = 68.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1427.9975626365083 68.834129575257336 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2 2 4 1500 2 2 4 1625 0 4 4 1750 0 2 2 2000 0 1 1 current fit 1 1427.9975626365083 68.834129575257336 possibilities: current fit 1 1427.3663530621516 68.369636102623460 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 -6.047983 0.129646 1006.577961 11.968421 154.888477 -0.00000049 down 4.530e-08 1250/1 -5.810850 0.161620 1254.825715 12.565821 2596.305396 -0.00000494 down 1.540e-06 1250/2 -5.839236 0.163448 1269.024545 12.438699 4017.139846 -0.00000454 down 1.820e-06 1250/3 -5.824007 0.161847 1256.588265 12.409885 2357.864945 -0.00000402 down 1.580e-06 1250/4 -5.798081 0.164139 1274.388905 12.607454 2873.789622 -0.00000476 down 1.610e-06 1375/1 -5.776296 0.176119 1367.395825 12.592075 3879.335410 -0.00000461 down 6.230e-07 1375/2 -5.777056 0.176632 1371.382545 12.711884 -484.842497 -0.00000271 down 3.750e-06 1375/3 -5.758071 0.177139 1375.319405 12.812436 5395.921130 -0.00000168 down 3.040e-06 1375/4 -5.726238 0.178022 1382.170940 12.943746 -4405.281941 -0.00000433 down 1.400e-06 1500/1 -5.720456 0.193796 1504.643605 12.911279 5380.621923 -0.00000213 down 5.220e-06 1500/2 -5.734511 0.195123 1514.946345 13.042342 -3445.577950 -0.00000236 down 1.810e-06 1500/3 -5.708326 0.194405 1509.376990 13.075244 978.280041 -0.00000221 down 5.670e-06 1500/4 -5.721095 0.193645 1503.471210 13.066935 -4818.153057 -0.00000583 down 7.070e-07 1625/1 -5.662428 0.208044 1615.265205 13.244307 -5942.435261 -0.00000253 down 7.180e-06 1625/2 -5.698743 0.210630 1635.348820 12.912048 4031.144072 -0.00000345 down 8.390e-06 1625/3 -5.656688 0.212167 1647.278780 13.293460 -1271.901262 -0.00000239 down 1.150e-05 1625/4 -5.675592 0.209261 1624.713975 13.135080 -1499.145334 -0.00000341 down 4.300e-06 1750/1 -5.619117 0.224792 1745.302085 13.530891 -8289.073741 -0.00000102 down 2.070e-05 1750/2 -5.634666 0.225973 1754.465355 13.291003 -1663.189510 -0.00000228 down 1.410e-05 2000/1 -5.571631 0.259793 2017.048830 13.491568 402.476039 -0.00000009 down 2.680e-05 500/1 -6.117905 0.064351 499.622831 11.794569 -723.370575 0.00000019 up 1.130e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 2 | 2 | 4 1625 | 0 | 4 | 4 1750 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1427.56 K Uncertainty = 68.39 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/cost_table.out Collected 75 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 75 Total wall time = 25:19:51 Total seconds = 91191 Total GPU hours = 25.33 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1427.555991983188 STD_LMP = 68.38998739137763 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.78465571 PBE_energy_eV_per_atom = -5.77526153 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.74024554 PBE_energy_eV_per_atom = -5.73102886 DH_LMP_raw_PBE = 0.04441018 eV/atom DH_LMP_PBE = 0.01023716 eV/atom DH_PBE = 0.01005965 eV/atom Cp_solid_PBE = 4.17359018e-04 eV/atom/K Cp_liquid_PBE = 3.11665463e-04 eV/atom/K Cp_avg_PBE = 3.64512241e-04 eV/atom/K DeltaT_PBE = 93.75 K DH_raw_PBE = 0.04423267 eV/atom MT_PBE = 1402.80255389 K