======================================================================================================= 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: -5.1365851399999993 -7.2642264000000001 5.9312104000000003 -2.5682911000000002 7.2642264000000001 7.4140189700000008 -9.4170705600000009 2.4214088000000000 -4.4484137700000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.693 10.693 10.693 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.1296182136481799E-002 -1.4748655139693921E-002 -7.9642580990363629E-002 -6.6744690891778147E-002 6.4658895009979220E-002 1.8771965410296007E-002 5.1090768734678479E-002 6.6417999486375140E-002 -4.5981692255089981E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps ['Mg', 'O'] elements: ['Mg', 'O'] counts: [66, 66] 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 = 38778.863300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -1211.378145 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 29261.035500 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -6246.748720 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 11254.709480 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = 2119.102916 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 34860.740800 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -2052.882592 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 28085.070600 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -2882.723920 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/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 = 6621.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.1037520155933 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: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 35176.851600 New scale = 1.0475 ============================== Iteration 2 Current scale = 1.0475 Pressure = 8404.165454 New scale = 1.0575 ============================== Iteration 3 Current scale = 1.0575 Pressure = -15434.064660 Step reduced to 0.005 New scale = 1.0525000000000002 ============================== Iteration 4 Current scale = 1.0525000000000002 Pressure = -5413.934760 New scale = 1.0475000000000003 ============================== Iteration 5 Current scale = 1.0475000000000003 Pressure = 8404.208146 Step reduced to 0.0025 New scale = 1.0500000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9715.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9732.5296800250871 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 66410.529900 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 44062.276120 New scale = 1.0700000000000003 ============================== Iteration 3 Current scale = 1.0700000000000003 Pressure = 22574.113900 New scale = 1.0800000000000003 ============================== Iteration 4 Current scale = 1.0800000000000003 Pressure = 1602.264685 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12757.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12798.925167534226 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = 85401.220500 New scale = 1.0900000000000003 ============================== Iteration 2 Current scale = 1.0900000000000003 Pressure = 98534.418760 New scale = 1.1000000000000003 ============================== Iteration 3 Current scale = 1.1000000000000003 Pressure = 65415.324900 New scale = 1.1100000000000003 ============================== Iteration 4 Current scale = 1.1100000000000003 Pressure = 55836.445700 New scale = 1.1200000000000003 ============================== Iteration 5 Current scale = 1.1200000000000003 Pressure = 42191.903700 New scale = 1.1300000000000003 Now running full trajectory... /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps ['Mg', 'O'] elements: ['Mg', 'O'] counts: [66, 66] 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/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12774.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12741.079288294686 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = 95737.113900 New scale = 1.0900000000000003 ============================== Iteration 2 Current scale = 1.0900000000000003 Pressure = 81295.626840 New scale = 1.1000000000000003 ============================== Iteration 3 Current scale = 1.1000000000000003 Pressure = 75890.263300 New scale = 1.1100000000000003 ============================== Iteration 4 Current scale = 1.1100000000000003 Pressure = 54509.335300 New scale = 1.1200000000000003 ============================== Iteration 5 Current scale = 1.1200000000000003 Pressure = 47080.532500 New scale = 1.1300000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17729.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17721.533553801561 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.1300000000000003 ============================== Iteration 1 Current scale = 1.1300000000000003 Pressure = 12679.250250 New scale = 1.1400000000000003 ============================== Iteration 2 Current scale = 1.1400000000000003 Pressure = 9459.722580 New scale = 1.15 ============================== Iteration 3 Current scale = 1.15 Pressure = 3440.555310 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17727.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17739.683315483460 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = 5970.407470 New scale = 1.0900000000000003 ============================== Iteration 2 Current scale = 1.0900000000000003 Pressure = -5226.281740 Step reduced to 0.005 New scale = 1.0850000000000004 ============================== Iteration 3 Current scale = 1.0850000000000004 Pressure = 7746.683986 Step reduced to 0.0025 New scale = 1.0875000000000004 ============================== Iteration 4 Current scale = 1.0875000000000004 Pressure = 2169.806950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0875000000000004 ============================== Iteration 1 Current scale = 1.0875000000000004 Pressure = 343.058870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0875000000000004 ============================== Iteration 1 Current scale = 1.0875000000000004 Pressure = 4008.762630 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.15 ============================== Iteration 1 Current scale = 1.15 Pressure = 2054.472110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.15 ============================== Iteration 1 Current scale = 1.15 Pressure = 9488.603470 New scale = 1.15 ============================== Iteration 2 Current scale = 1.15 Pressure = 8849.295930 New scale = 1.15 ============================== Iteration 3 Current scale = 1.15 Pressure = 7752.970800 New scale = 1.15 ============================== Iteration 4 Current scale = 1.15 Pressure = 1746.716200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.15 ============================== Iteration 1 Current scale = 1.15 Pressure = 7622.770370 New scale = 1.15 ============================== Iteration 2 Current scale = 1.15 Pressure = 19169.395600 New scale = 1.15 ============================== Iteration 3 Current scale = 1.15 Pressure = 3470.064710 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps ['Mg', 'O'] elements: ['Mg', 'O'] counts: [66, 66] 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/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 1 | 0 | 1 3600 | 3 | 1 | 4 4000 | 0 | 3 | 3 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3655.48 K Uncertainty = 14786.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3655.4843488635006 14769.590288873949 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 3 1 4 4000 0 3 3 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0875000000000004 ============================== Iteration 1 Current scale = 1.0875000000000004 Pressure = -20626.329200 Step reduced to 0.005 New scale = 1.0825000000000005 ============================== Iteration 2 Current scale = 1.0825000000000005 Pressure = -11536.376410 New scale = 1.0775000000000006 ============================== Iteration 3 Current scale = 1.0775000000000006 Pressure = -4722.095610 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.15 ============================== Iteration 1 Current scale = 1.15 Pressure = 6062.388788 New scale = 1.15 ============================== Iteration 2 Current scale = 1.15 Pressure = 10782.750700 New scale = 1.15 ============================== Iteration 3 Current scale = 1.15 Pressure = 12453.133264 New scale = 1.15 ============================== Iteration 4 Current scale = 1.15 Pressure = -830.177490 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 1 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3668.54 K Uncertainty = 182.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3668.7352048099447 184.61378388385759 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 3 1 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0775000000000006 ============================== Iteration 1 Current scale = 1.0775000000000006 Pressure = -3998.416568 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0775000000000006 ============================== Iteration 1 Current scale = 1.0775000000000006 Pressure = -11716.173350 Step reduced to 0.005 New scale = 1.0725000000000007 ============================== Iteration 2 Current scale = 1.0725000000000007 Pressure = -630.506890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = 5219.751680 New scale = 1.0825000000000007 ============================== Iteration 2 Current scale = 1.0825000000000007 Pressure = -16562.657929 Step reduced to 0.005 New scale = 1.0775000000000008 ============================== Iteration 3 Current scale = 1.0775000000000008 Pressure = -2477.154865 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3680.10 K Uncertainty = 114.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3679.8402967887878 113.60121083284673 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 4 4 4400 0 1 1 current fit 1 3679.8402967887878 113.60121083284673 possibilities: current fit 0 3679.8402967887878 113.60121083284673 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 -5.846778 0.129091 1002.488761 10.121702 1032.492010 -0.00000003 down 1.020e-08 1500/1 -5.772977 0.194825 1512.959250 10.407097 233.587104 0.00000034 up 6.750e-08 2000/1 -5.693333 0.262013 2034.724845 10.738802 -1453.455090 -0.00000018 down 1.600e-07 2800/1 -5.532342 0.356891 2771.530010 11.410412 -1183.868961 0.00000356 up 2.280e-08 3200/1 -5.437271 0.412828 3205.920170 11.879912 -1543.932399 -0.00000181 down 3.670e-08 3200/2 -5.437960 0.413218 3208.946325 11.883963 -2367.309802 -0.00000195 down 5.770e-08 3200/3 -5.429676 0.402439 3125.239655 11.849961 2490.323868 0.00000278 up 1.320e-07 3200/4 -5.432806 0.409573 3180.642150 11.900132 -1124.701595 -0.00000230 down 2.440e-07 3600/1 -5.308612 0.455789 3539.541165 12.400697 10454.984890 0.00001103 up 2.090e-06 3600/2 -5.296646 0.467997 3634.350335 12.636808 3312.891364 0.00000447 up 1.110e-06 3600/3 -5.299881 0.460395 3575.313110 12.554893 6003.354769 0.00000354 up 6.560e-07 3600/4 -5.202342 0.452516 3514.123495 12.891551 28408.991115 0.00001884 up 9.740e-06 4000/1 -4.946141 0.518298 4024.977490 15.672620 18574.240035 0.00000525 up 2.160e-04 4000/2 -4.942004 0.513530 3987.947635 15.671976 17070.109870 0.00000628 up 2.980e-04 4000/3 -4.943453 0.513854 3990.462655 15.630477 17745.363530 0.00000625 up 2.150e-04 4000/4 -4.941735 0.510898 3967.503885 15.689395 15392.203310 0.00000521 up 2.370e-04 4400/1 -4.884653 0.565461 4391.230775 15.405857 30392.971300 0.00001300 up 2.140e-04 500/1 -5.915297 0.064790 503.143701 9.880894 -1748.170728 -0.00000008 down 4.330e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.28 K Uncertainty = 113.50 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/450c2bec-fb0e-4998-af3d-dbf66489fc98/MgO/Dir_lammps/cost_table.out Collected 69 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 69 Total wall time = 59:11:34 Total seconds = 213094 Total GPU hours = 59.19 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3679.2811749062007 STD_LMP = 113.49724482341726 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.35758171 PBE_energy_eV_per_atom = -5.32551631 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.98751341 PBE_energy_eV_per_atom = -4.96414812 DH_LMP_raw_PBE = 0.37006830 eV/atom DH_LMP_PBE = 0.20522314 eV/atom DH_PBE = 0.19652303 eV/atom Cp_solid_PBE = 2.00332658e-04 eV/atom/K Cp_liquid_PBE = 4.14064867e-04 eV/atom/K Cp_avg_PBE = 3.00498986e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.36136819 eV/atom MT_PBE = 3523.30381830 K