======================================================================================================= 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: -9.1347508400000006 -2.0000000000000000E-008 5.6524885400000002 4.5673733800000003 -7.9109247399999996 5.6524885400000002 4.5673774600000003 7.9109247599999994 5.6524885400000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.742 10.742 10.742 94.858 94.858 94.858 In UNIT-cell, number of atoms: 3 total: 3 Inverse Matrix is: -7.2981373914153422E-002 3.6490687095457573E-002 3.6490686818695849E-002 1.8819797623176993E-008 -6.3203745483864163E-002 6.3203726664066540E-002 5.8971076363001931E-002 5.8971076363001945E-002 5.8971076363001945E-002 In SUPER-cell, number of atoms: 72 total: 72 POSCAR_STRCT atoms = 72 Accepted radius = 11 with 72 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps ['Ti'] elements: ['Ti'] counts: [72] 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 = 2672.792907 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 = 32314.313800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3536.920711 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 = 22773.414600 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -2511.721477 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 8303.442060 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -13831.948770 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -4497.240436 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/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 = 7274.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7258.5721695914526 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -7080.196547 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 5332.701640 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -1556.642045 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/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 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7278.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7272.7351996229254 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -6810.130021 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 3664.020330 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/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 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7009.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7007.1890228255388 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 5865.166280 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -15948.866800 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -6191.163188 New scale = 1.0175000000000005 ============================== Iteration 4 Current scale = 1.0175000000000005 Pressure = 5865.164550 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 5 Current scale = 1.0200000000000005 Pressure = 43.086562 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 190.974645 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -2325.483339 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 581.940297 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -5796.332040 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 6909.603560 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 1148.547026 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1343.038809 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1640.85 K Uncertainty = 114.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1641.5802104105840 114.67518055484295 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 1 4 1750 0 4 4 2000 0 1 1 === Find next job to run === 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -5051.436681 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 7909.462390 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = 633.594956 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 2877.861408 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 3129.612123 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/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 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1617.78 K Uncertainty = 6845.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1617.7836255000000 6837.9708700596848 500 1 0 1 1000 1 0 1 1500 3 1 4 1625 3 1 4 1750 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 10649.325880 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -14434.098200 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = -2295.767942 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1610.28 K Uncertainty = 6840.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1610.2806863764999 6857.0106028540877 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 3 1 4 1625 3 1 4 1750 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 4169.782091 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/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 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1611.67 K Uncertainty = 6174.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1611.6728203690000 6159.5516714424139 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 3 1 4 1625 3 1 4 1750 0 4 4 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 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 2501.490280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 4366.570747 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 2375.465884 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1597.92 K Uncertainty = 6789.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1597.9165935000001 6797.6176347280998 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 3 1 4 1500 3 1 4 1625 3 1 4 1750 0 4 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: 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 1625.0000000000000 K next job: 4 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -464.993061 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 524.650403 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -1106.136244 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 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1592.70 K Uncertainty = 5038.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1592.6987426199039 5004.2045303078748 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 3 1 4 1750 0 4 4 2000 0 1 1 current fit 1 1592.6987426199039 5004.2045303078748 possibilities: current fit 1 1592.6987426199039 5033.0445506075484 possibilities: 500.00000000000000 2 0 2 1 1592.6987426199039 4819.0167941991513 1000.0000000000000 2 0 2 1 1591.9843421872001 4494.9528271745721 1000.0000000000000 2 0 2 1 1591.9843421872001 4500.6548512060017 1250.0000000000000 8 0 8 1 1694.4453645445094 252.07844502019194 1250.0000000000000 7 1 8 1 1576.3682745200001 6419.3907576189285 1375.0000000000000 6 2 8 1 1579.4000945297450 5153.6296731085386 1375.0000000000000 7 1 8 1 1725.4140463078786 305.63027067286828 1500.0000000000000 6 2 8 1 1598.0820043643300 4864.6307652892947 1500.0000000000000 6 2 8 1 1598.0820043643300 4845.2766254741628 1625.0000000000000 6 2 8 1 1635.1963429394082 5265.4329017703740 1625.0000000000000 3 5 8 1 1557.8218943398315 80.349823147093588 1750.0000000000000 0 8 8 1 1575.8469502548089 70.285282656967595 1750.0000000000000 3 5 8 1 1682.8510710000000 6372.0468470784554 2000.0000000000000 0 2 2 1 1686.0323615684226 265.09000469840788 750.00000000000000 4 0 4 1 1594.7352400092250 992.42337109527523 1125.0000000000000 4 0 4 1 1709.3077235530457 299.33722662698068 1312.5000000000000 3 1 4 1 1575.6872506537998 5405.2629185436890 1437.5000000000000 3 1 4 1 1586.2086820548200 4952.1799904078807 1562.5000000000000 3 1 4 1 1612.1576323251202 5030.4474163197983 1687.5000000000000 1 3 4 1 1632.2245278196526 155.58477412600735 1875.0000000000000 0 4 4 1 1588.4714679808749 73.834536095797091 === 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 2 MD duplicate(s) at 2000.0000000000000 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 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 2000, 2000, 2 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2797.591354 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1686.62 K Uncertainty = 266.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1686.7857120100218 266.48966571289924 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 3 1 4 1750 0 4 4 2000 0 2 2 current fit 1 1686.7857120100218 266.48966571289924 possibilities: current fit 1 1685.4891107632684 263.58210855276536 possibilities: 500.00000000000000 2 0 2 1 1679.9550884285081 249.22850474776143 1000.0000000000000 2 0 2 1 1662.4502005612608 200.72724650105863 1000.0000000000000 2 0 2 1 1660.2109064935851 197.32365546714126 1250.0000000000000 8 0 8 1 1633.8699094067856 116.37536778585603 1250.0000000000000 7 1 8 1 1570.6084006604322 5060.8131815348779 1375.0000000000000 6 2 8 1 1773.5094611372313 494.56758376420424 1375.0000000000000 7 1 8 1 1643.8055450743398 117.90865516986281 1500.0000000000000 6 2 8 1 1696.9860765328294 260.12628109737068 1500.0000000000000 6 2 8 1 1695.7659610898334 258.52372208973190 1625.0000000000000 6 2 8 1 1627.8766767683626 4222.6581302634822 1625.0000000000000 3 5 8 1 1551.9263547002629 68.925854114425448 1750.0000000000000 0 8 8 1 1572.2821057276199 65.317694911566193 1750.0000000000000 3 5 8 1 1654.9302854580001 6230.4315628056538 2000.0000000000000 0 4 4 1 1605.1845860551962 88.490619550087644 750.00000000000000 4 0 4 1 1653.6849565621906 178.77890986518511 1125.0000000000000 4 0 4 1 1634.7450532633436 127.82092031831523 1312.5000000000000 3 1 4 1 1565.4334900057797 4370.7129308554950 1437.5000000000000 3 1 4 1 1695.9946263282347 283.87316747919544 1562.5000000000000 3 1 4 1 1761.7968078346348 388.41117229009024 1687.5000000000000 1 3 4 1 1603.4211925297875 93.378386448299764 1875.0000000000000 0 4 4 1 1584.5486608778215 68.334483936565974 === 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 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 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -3404.501420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -929.922110 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1605.14 K Uncertainty = 88.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1605.1003548098799 88.694350136426081 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 3 1 4 1750 0 4 4 2000 0 4 4 current fit 1 1605.1003548098799 88.694350136426081 possibilities: current fit 1 1605.6056378507167 89.084915730881718 possibilities: 500.00000000000000 2 0 2 1 1605.2612460364678 88.620401307909177 1000.0000000000000 2 0 2 1 1604.5014733179123 87.026717713251045 1000.0000000000000 2 0 2 1 1605.3314373846601 87.260400568769569 1250.0000000000000 8 0 8 1 1606.9532957320582 76.465274145856512 1250.0000000000000 7 1 8 1 1612.7751025367481 150.76109780989745 1375.0000000000000 6 2 8 1 1600.3269175603220 98.515829757692515 1375.0000000000000 7 1 8 1 1615.4710184003893 74.076944470635524 1500.0000000000000 6 2 8 1 1614.0587740429164 84.054321710620798 1500.0000000000000 6 2 8 1 1614.4190606631439 84.424976805216090 1625.0000000000000 6 2 8 1 1652.3757351766064 102.71543442099230 1625.0000000000000 3 5 8 1 1546.7814572641673 60.929037430870210 1750.0000000000000 0 8 8 1 1568.1987201231386 60.294531625710448 1750.0000000000000 3 5 8 1 1755.2596900663523 287.62374990584431 2000.0000000000000 0 8 8 1 1585.5130814002719 65.790148674944334 750.00000000000000 4 0 4 1 1604.2283138199466 86.675829357776792 1125.0000000000000 4 0 4 1 1604.8455402480836 80.877780510078949 1312.5000000000000 3 1 4 1 1601.7123898801465 116.02573688559922 1437.5000000000000 3 1 4 1 1604.4858100105205 88.149006871134162 1562.5000000000000 3 1 4 1 1629.5765515112107 86.865246866438653 1687.5000000000000 1 3 4 1 1588.1886124452892 69.405573087969600 1875.0000000000000 0 4 4 1 1579.1788876100459 63.172092910600874 === 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 8 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 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 8 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1400 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 3040.130120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1500 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1989.903437 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1600 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 4126.011410 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps ['Ti'] elements: ['Ti'] counts: [72] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/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 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 6 | 6 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1581.03 K Uncertainty = 68.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1581.1230896508969 68.643476329134288 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 3 1 4 1750 0 6 6 2000 0 4 4 current fit 1 1581.1230896508969 68.643476329134288 possibilities: current fit 1 1581.3251750952079 68.718314338488696 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 -7.723059 0.129253 1006.936454 17.653540 386.101049 -0.00000092 down 3.240e-07 1250/1 -7.691076 0.161901 1261.276945 17.765182 2697.634844 -0.00000023 down 3.180e-07 1250/2 -7.689383 0.158220 1232.603245 17.738381 3572.594082 0.00000003 up 2.110e-07 1250/3 -7.690319 0.159439 1242.098240 17.715069 5768.647975 -0.00000094 down 2.950e-07 1250/4 -7.692400 0.161508 1258.218550 17.699240 5790.426535 -0.00000269 down 4.380e-07 1375/1 -7.674780 0.178606 1391.418990 17.782626 5449.932835 -0.00000321 down 3.850e-07 1375/2 -7.675982 0.180662 1407.436325 17.811670 1982.788294 -0.00000169 down 8.440e-07 1375/3 -7.649683 0.175246 1365.240615 17.885276 2708.695755 -0.00000413 down 4.930e-06 1375/4 -7.669853 0.174412 1358.743290 17.788827 5911.235135 -0.00000038 down 8.230e-07 1500/1 -7.656381 0.193537 1507.740065 17.831377 5951.403545 -0.00000127 down 3.290e-07 1500/2 -7.557490 0.194866 1518.092485 18.295083 -2726.647305 0.00000061 up 4.800e-05 1500/3 -7.650048 0.191096 1488.720040 17.895104 3468.181038 -0.00000199 down 2.540e-06 1500/4 -7.654564 0.193542 1507.775340 17.872338 4187.196695 -0.00000651 down 2.480e-07 1625/1 -7.633964 0.208953 1627.837050 17.989096 2909.865020 -0.00000177 down 7.310e-07 1625/2 -7.535837 0.209978 1635.822335 18.391202 -1858.021433 -0.00000153 down 4.450e-05 1625/3 -7.632650 0.205458 1600.608320 17.917931 7158.633390 -0.00000057 down 3.880e-07 1625/4 -7.633637 0.208391 1623.457455 17.959144 4673.889721 -0.00000538 down 5.410e-07 1750/1 -7.507678 0.224147 1746.205165 18.434895 2082.105860 0.00000158 up 6.630e-05 1750/2 -7.505723 0.227874 1775.237575 18.428375 752.090580 0.00000086 up 8.550e-05 1750/3 -7.505426 0.224824 1751.477080 18.473116 -1283.544818 0.00000222 up 5.540e-05 1750/4 -7.505886 0.222889 1736.400660 18.501067 -1904.966704 0.00000249 up 5.830e-05 1750/5 -7.507263 0.223501 1741.169725 18.511921 -2953.214343 0.00000142 up 4.470e-05 1750/6 -7.513211 0.225386 1755.855220 18.451770 -1479.236895 0.00000190 up 4.910e-05 2000/1 -7.463100 0.256420 1997.625430 18.668287 -661.576126 0.00000190 up 5.200e-05 2000/2 -7.467827 0.256422 1997.636245 18.661750 -687.129314 -0.00000092 down 7.740e-05 2000/3 -7.467057 0.257544 2006.376885 18.661449 -1507.150198 -0.00000050 down 8.290e-05 2000/4 -7.467756 0.258152 2011.118750 18.676555 -3279.399807 0.00000084 up 7.440e-05 500/1 -7.817479 0.063818 497.166730 17.196065 187.074036 0.00000010 up 2.590e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/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 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 6 | 6 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1581.38 K Uncertainty = 68.46 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/766664ea-0b25-414b-b6c5-15f937bd9262/Ti3/Dir_lammps/cost_table.out Collected 73 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 28 Total log files (incl. subruns) = 73 Total wall time = 35:03:42 Total seconds = 126222 Total GPU hours = 35.06 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 1581.3833608731984 STD_LMP = 68.46059024671682 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.66302553 PBE_energy_eV_per_atom = -7.60035694 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.58642569 PBE_energy_eV_per_atom = -7.51795568 DH_LMP_raw_PBE = 0.07659984 eV/atom DH_LMP_PBE = 0.05914665 eV/atom DH_PBE = 0.06494807 eV/atom Cp_solid_PBE = 1.63046111e-04 eV/atom/K Cp_liquid_PBE = 2.90736912e-04 eV/atom/K Cp_avg_PBE = 2.26891512e-04 eV/atom/K DeltaT_PBE = 76.92 K DH_raw_PBE = 0.08240126 eV/atom MT_PBE = 1736.49392430 K