======================================================================================================= 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 = 7 *** Generate a supercell from the current unitcell *** The supercell is: -2.9999999999999999E-016 5.0901454116044738 -5.0901454116044738 -2.9999999999999999E-016 5.0901454116044738 5.0901454116044738 5.0901454116044738 0.0000000000000000 2.9999999999999999E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 7.199 7.199 5.090 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 5.7893643277080449E-018 -5.7893643277080449E-018 0.19645804179193149 9.8229020895965746E-002 9.8229020895965746E-002 1.1578728655416090E-017 -9.8229020895965746E-002 9.8229020895965746E-002 0.0000000000000000 In SUPER-cell, number of atoms: 8 16 total: 24 POSCAR_STRCT atoms = 24 Too few atoms: 24 < 50. Increasing radius from 7 to 8 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [8, 16] 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 = 30343.701200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -13035.140850 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 7206.452133 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 541.540204 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 34425.769500 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -12794.013046 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 10982.104898 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -1350.741920 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 37187.475800 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -6843.334628 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 10331.162550 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -11826.621270 Step reduced to 0.00125 New scale = 1.0212500000000002 ============================== Iteration 5 Current scale = 1.0212500000000002 Pressure = 370.191398 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 23991.972000 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = 2270.808079 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/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 = 6606.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6629.4487229443030 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: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 45159.021230 New scale = 1.0412500000000002 ============================== Iteration 2 Current scale = 1.0412500000000002 Pressure = 3169.264970 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/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 = 9728.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9740.9969574612587 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: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 31149.606200 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = 7231.437516 New scale = 1.0612500000000002 ============================== Iteration 3 Current scale = 1.0612500000000002 Pressure = -9826.036100 Step reduced to 0.005 New scale = 1.0562500000000004 ============================== Iteration 4 Current scale = 1.0562500000000004 Pressure = -920.707057 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/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 = 12739.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12758.979729549364 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: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = 48660.349300 New scale = 1.0662500000000004 ============================== Iteration 2 Current scale = 1.0662500000000004 Pressure = 38800.496900 New scale = 1.0762500000000004 ============================== Iteration 3 Current scale = 1.0762500000000004 Pressure = -6231.650130 Step reduced to 0.005 New scale = 1.0712500000000005 ============================== Iteration 4 Current scale = 1.0712500000000005 Pressure = 8101.437520 Step reduced to 0.0025 New scale = 1.0737500000000004 ============================== Iteration 5 Current scale = 1.0737500000000004 Pressure = 16397.659220 New scale = 1.0762500000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/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 = 17757.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17766.506185346127 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: 1.0762500000000004 ============================== Iteration 1 Current scale = 1.0762500000000004 Pressure = 1898.232041 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/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 = 17744.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17727.744336861910 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: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = 18942.577490 New scale = 1.0662500000000004 ============================== Iteration 2 Current scale = 1.0662500000000004 Pressure = -26724.687024 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 3 Current scale = 1.0612500000000005 Pressure = 4977.564800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0612500000000005 ============================== Iteration 1 Current scale = 1.0612500000000005 Pressure = -10798.974880 Step reduced to 0.005 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = -7622.550480 New scale = 1.0512500000000007 ============================== Iteration 3 Current scale = 1.0512500000000007 Pressure = 18180.594620 Step reduced to 0.0025 New scale = 1.0537500000000006 ============================== Iteration 4 Current scale = 1.0537500000000006 Pressure = -1548.243650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 26730.488780 New scale = 1.0637500000000006 ============================== Iteration 2 Current scale = 1.0637500000000006 Pressure = -9436.001100 Step reduced to 0.005 New scale = 1.0587500000000007 ============================== Iteration 3 Current scale = 1.0587500000000007 Pressure = 2073.384800 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: 1.0762500000000004 ============================== Iteration 1 Current scale = 1.0762500000000004 Pressure = 31099.262780 New scale = 1.0862500000000004 ============================== Iteration 2 Current scale = 1.0862500000000004 Pressure = -7128.248580 Step reduced to 0.005 New scale = 1.0812500000000005 ============================== Iteration 3 Current scale = 1.0812500000000005 Pressure = -17282.656790 New scale = 1.0762500000000006 ============================== Iteration 4 Current scale = 1.0762500000000006 Pressure = -3872.172910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0762500000000006 ============================== Iteration 1 Current scale = 1.0762500000000006 Pressure = 3338.391280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0762500000000006 ============================== Iteration 1 Current scale = 1.0762500000000006 Pressure = 7350.098220 New scale = 1.0862500000000006 ============================== Iteration 2 Current scale = 1.0862500000000006 Pressure = -25054.513700 Step reduced to 0.005 New scale = 1.0812500000000007 ============================== Iteration 3 Current scale = 1.0812500000000007 Pressure = 23630.545520 Step reduced to 0.0025 New scale = 1.0837500000000007 ============================== Iteration 4 Current scale = 1.0837500000000007 Pressure = 15845.189280 New scale = 1.0862500000000006 ============================== Iteration 5 Current scale = 1.0862500000000006 Pressure = -32780.811550 Step reduced to 0.00125 New scale = 1.0850000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 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 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3658.40 K Uncertainty = 298.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3657.9711265379219 294.87359842709327 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 4 4 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: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = 5267.790100 New scale = 1.0687500000000008 ============================== Iteration 2 Current scale = 1.0687500000000008 Pressure = -31029.516050 Step reduced to 0.005 New scale = 1.0637500000000009 ============================== Iteration 3 Current scale = 1.0637500000000009 Pressure = -14181.506091 New scale = 1.058750000000001 ============================== Iteration 4 Current scale = 1.058750000000001 Pressure = -21420.979390 New scale = 1.053750000000001 ============================== Iteration 5 Current scale = 1.053750000000001 Pressure = 9626.338640 Step reduced to 0.0025 New scale = 1.056250000000001 Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 1 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/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 = 3668.96 K Uncertainty = 182.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3669.3534126007585 183.51925709949711 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: 1.056250000000001 ============================== Iteration 1 Current scale = 1.056250000000001 Pressure = 5549.520950 New scale = 1.066250000000001 ============================== Iteration 2 Current scale = 1.066250000000001 Pressure = -55469.150100 Step reduced to 0.005 New scale = 1.0612500000000011 ============================== Iteration 3 Current scale = 1.0612500000000011 Pressure = -12997.737619 New scale = 1.0562500000000012 ============================== Iteration 4 Current scale = 1.0562500000000012 Pressure = -10791.330820 New scale = 1.0512500000000014 ============================== Iteration 5 Current scale = 1.0512500000000014 Pressure = 1475.082300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0512500000000014 ============================== Iteration 1 Current scale = 1.0512500000000014 Pressure = 10028.425076 New scale = 1.0612500000000014 ============================== Iteration 2 Current scale = 1.0612500000000014 Pressure = -33958.300683 Step reduced to 0.005 New scale = 1.0562500000000015 ============================== Iteration 3 Current scale = 1.0562500000000015 Pressure = -21048.300790 New scale = 1.0512500000000016 ============================== Iteration 4 Current scale = 1.0512500000000016 Pressure = -2009.250580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0512500000000016 ============================== Iteration 1 Current scale = 1.0512500000000016 Pressure = 2829.305990 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/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/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 = 3679.33 K Uncertainty = 113.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3679.5488575472168 113.65561366171052 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 3679.5488575472168 113.65561366171052 possibilities: current fit 0 3679.5488575472168 113.65561366171052 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 -9.325661 0.130983 1034.891190 12.196602 -3895.234008 -0.00000076 down 2.900e-09 1500/1 -9.247956 0.190031 1501.423540 12.403178 283.399914 0.00000039 up 6.570e-08 2000/1 -9.167847 0.249095 1968.087175 12.640893 1919.050066 0.00000012 up 7.710e-08 2800/1 -9.014295 0.347553 2745.992980 13.258512 -2717.928880 0.00000143 up 1.830e-07 3200/1 -8.959124 0.417758 3300.682865 13.574823 -9766.773690 -0.00000444 down 4.280e-07 3200/2 -8.950485 0.411040 3247.603120 13.578163 -5448.590580 -0.00000516 down 1.210e-06 3200/3 -8.939088 0.390524 3085.508505 13.469850 4262.733845 -0.00000232 down 4.120e-07 3200/4 -8.936449 0.402701 3181.717910 13.584490 -7378.170020 0.00000235 up 1.560e-07 3600/1 -8.848087 0.453692 3584.589490 13.836391 3557.307609 0.00000629 up 1.570e-06 3600/2 -8.837569 0.455159 3596.186635 14.078263 -2167.734685 0.00000020 up 3.440e-06 3600/3 -8.828533 0.456748 3608.738225 14.101146 2576.977740 0.00001034 up 1.210e-06 3600/4 -8.857246 0.456026 3603.032430 13.869533 6666.835220 -0.00000179 down 1.340e-06 4000/1 -8.689953 0.502811 3972.677280 15.055165 43569.683370 0.00000446 up 5.580e-06 4000/2 -8.631463 0.491289 3881.645500 16.274636 23483.210570 0.00001156 up 6.990e-05 4000/3 -8.668021 0.503162 3975.455745 16.069668 24913.153340 0.00000059 up 5.920e-05 4000/4 -8.625470 0.503211 3975.835925 16.336624 5575.231040 0.00000541 up 4.470e-05 4400/1 -8.565972 0.534558 4223.510270 15.432574 40672.625700 0.00001547 up 7.300e-05 500/1 -9.401087 0.062808 496.241287 12.012242 -7402.923850 -0.00000304 down 2.890e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/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 = 3678.96 K Uncertainty = 112.83 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/cost_table.out Collected 80 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 80 Total wall time = 4:07:49 Total seconds = 14869 Total GPU hours = 4.13 ==================================== /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [8, 16] 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/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/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 = 3679.99 K Uncertainty = 113.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3679.7677615823181 113.44706472261012 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 3679.7677615823181 113.44706472261012 possibilities: current fit 0 3679.7677615823181 113.44706472261012 possibilities: === 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 3800.0000000000000 K next job: 8 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3800, 3800, 4 Adaptive temp step = 100 3800 Start running job (temp, id) 3800 1000 ... Using closest available scale or default: 1.0850000000000006 ============================== Iteration 1 Current scale = 1.0850000000000006 Pressure = -32396.788630 Step reduced to 0.005 New scale = 1.0800000000000007 ============================== Iteration 2 Current scale = 1.0800000000000007 Pressure = -15222.736540 New scale = 1.0750000000000008 ============================== Iteration 3 Current scale = 1.0750000000000008 Pressure = -1883.061700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1100 ... Using scale from current temperature folder: 1.0750000000000008 ============================== Iteration 1 Current scale = 1.0750000000000008 Pressure = -12626.496740 Step reduced to 0.005 New scale = 1.070000000000001 ============================== Iteration 2 Current scale = 1.070000000000001 Pressure = 2756.271260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1200 ... Using scale from current temperature folder: 1.070000000000001 ============================== Iteration 1 Current scale = 1.070000000000001 Pressure = -23197.994380 Step reduced to 0.005 New scale = 1.065000000000001 ============================== Iteration 2 Current scale = 1.065000000000001 Pressure = 14118.029431 Step reduced to 0.0025 New scale = 1.067500000000001 ============================== Iteration 3 Current scale = 1.067500000000001 Pressure = 10069.927740 New scale = 1.070000000000001 ============================== Iteration 4 Current scale = 1.070000000000001 Pressure = -24804.621300 Step reduced to 0.00125 New scale = 1.068750000000001 ============================== Iteration 5 Current scale = 1.068750000000001 Pressure = 3116.692060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1300 ... Using scale from current temperature folder: 1.068750000000001 ============================== Iteration 1 Current scale = 1.068750000000001 Pressure = -23687.203140 Step reduced to 0.005 New scale = 1.063750000000001 ============================== Iteration 2 Current scale = 1.063750000000001 Pressure = -5173.044981 New scale = 1.0587500000000012 ============================== Iteration 3 Current scale = 1.0587500000000012 Pressure = -4924.769530 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 8 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1400 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = -6866.233720 Step reduced to 0.005 New scale = 1.0537500000000009 ============================== Iteration 2 Current scale = 1.0537500000000009 Pressure = 16896.396650 Step reduced to 0.0025 New scale = 1.0562500000000008 ============================== Iteration 3 Current scale = 1.0562500000000008 Pressure = -11612.400540 Step reduced to 0.00125 New scale = 1.0550000000000008 ============================== Iteration 4 Current scale = 1.0550000000000008 Pressure = -609.303380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1500 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 25534.048860 New scale = 1.0650000000000008 ============================== Iteration 2 Current scale = 1.0650000000000008 Pressure = -5536.092900 Step reduced to 0.005 New scale = 1.060000000000001 ============================== Iteration 3 Current scale = 1.060000000000001 Pressure = -11472.054250 New scale = 1.055000000000001 ============================== Iteration 4 Current scale = 1.055000000000001 Pressure = 22635.442060 Step reduced to 0.0025 New scale = 1.057500000000001 ============================== Iteration 5 Current scale = 1.057500000000001 Pressure = 16836.472850 New scale = 1.060000000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1600 ... Using scale from current temperature folder: 1.060000000000001 ============================== Iteration 1 Current scale = 1.060000000000001 Pressure = -13008.361002 Step reduced to 0.005 New scale = 1.055000000000001 ============================== Iteration 2 Current scale = 1.055000000000001 Pressure = 3571.425040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1700 ... Using scale from current temperature folder: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = 9477.632740 New scale = 1.065000000000001 ============================== Iteration 2 Current scale = 1.065000000000001 Pressure = -15094.239208 Step reduced to 0.005 New scale = 1.0600000000000012 ============================== Iteration 3 Current scale = 1.0600000000000012 Pressure = 10062.867338 Step reduced to 0.0025 New scale = 1.062500000000001 ============================== Iteration 4 Current scale = 1.062500000000001 Pressure = 9404.799348 New scale = 1.065000000000001 ============================== Iteration 5 Current scale = 1.065000000000001 Pressure = -35153.395820 Step reduced to 0.00125 New scale = 1.063750000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 8 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 | 7 | 1 | 8 3800 | 2 | 2 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3786.98 K Uncertainty = 88.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3787.0836423197306 88.305503563211687 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 7 1 8 3800 2 2 4 4000 0 4 4 4400 0 1 1 current fit 1 3787.0836423197306 88.305503563211687 possibilities: current fit 1 3787.6895035618572 88.693026792318875 possibilities: 500.00000000000000 2 0 2 1 3787.4564499882645 89.044154461919092 1000.0000000000000 2 0 2 1 3787.2192337872016 88.601247685860116 1000.0000000000000 2 0 2 1 3787.5897382372577 89.162383432105628 1500.0000000000000 2 0 2 1 3786.8464567262636 88.417221392695510 1500.0000000000000 2 0 2 1 3787.4218175400870 88.624689408741759 2000.0000000000000 2 0 2 1 3787.0410728137599 88.012490096044772 2000.0000000000000 2 0 2 1 3786.7234915463023 88.025740683508175 2800.0000000000000 2 0 2 1 3786.3370496978778 86.903325606421646 2800.0000000000000 2 0 2 1 3787.0342843507810 87.726194403564733 3200.0000000000000 8 0 8 1 3785.5976324723124 81.836558483266856 3200.0000000000000 7 1 8 1 3746.3606906197533 3479.0958937104665 3600.0000000000000 14 2 16 1 3794.0316686626197 82.916278709513350 3600.0000000000000 12 4 16 1 3769.8128148527098 117.78958173501898 3800.0000000000000 4 4 8 1 3794.0111046594147 77.839031641353287 3800.0000000000000 3 5 8 1 3755.8858359608435 63.047888780219708 4000.0000000000000 0 8 8 1 3758.1392729847548 58.564426838489005 4000.0000000000000 2 6 8 1 3872.3320099052439 148.11369131334166 4400.0000000000000 0 2 2 1 3782.1961471566256 80.059120889683896 750.00000000000000 4 0 4 1 3786.9576845801280 88.124465986176375 1250.0000000000000 4 0 4 1 3787.1783420940446 88.422821401845496 1750.0000000000000 4 0 4 1 3787.3663165154608 88.046487214838891 2400.0000000000000 4 0 4 1 3787.0244501358075 87.573070292457004 3000.0000000000000 4 0 4 1 3785.9120108542097 84.567622281646265 3400.0000000000000 3 1 4 1 3817.2509384685395 190.32854855853617 3700.0000000000000 2 2 4 1 3766.1535844166410 81.400192583201857 3900.0000000000000 1 3 4 1 3781.1059959452778 69.296362216696153 4200.0000000000000 0 4 4 1 3769.9947345180917 65.989112155181061 === 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 3800.0000000000000 K next job: 4 MD duplicate(s) at 3800.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 2 MD duplicate(s) at 4400.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 3800, 3800, 4 Adaptive temp step = 100 3800 3800, 3800, 4 Adaptive temp step = 100 3800 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 2 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0762500000000004 ============================== Iteration 1 Current scale = 1.0762500000000004 Pressure = 19747.259980 New scale = 1.0862500000000004 ============================== Iteration 2 Current scale = 1.0862500000000004 Pressure = -15643.990100 Step reduced to 0.005 New scale = 1.0812500000000005 ============================== Iteration 3 Current scale = 1.0812500000000005 Pressure = 7131.006150 Step reduced to 0.0025 New scale = 1.0837500000000004 ============================== Iteration 4 Current scale = 1.0837500000000004 Pressure = 23349.630400 New scale = 1.0862500000000004 ============================== Iteration 5 Current scale = 1.0862500000000004 Pressure = 8607.630800 New scale = 1.0887500000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 9 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 | 7 | 1 | 8 3800 | 2 | 2 | 4 4000 | 0 | 4 | 4 4400 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3781.80 K Uncertainty = 79.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3781.8342900636449 79.712790066554192 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 7 1 8 3800 2 2 4 4000 0 4 4 4400 0 2 2 current fit 1 3781.8342900636449 79.712790066554192 possibilities: current fit 1 3782.4420014503307 79.971172238372773 possibilities: 500.00000000000000 2 0 2 1 3782.2886204893116 80.058028402342529 1000.0000000000000 2 0 2 1 3781.9229816372658 79.742523888448090 1000.0000000000000 2 0 2 1 3782.0257682534148 79.243253494923039 1500.0000000000000 2 0 2 1 3782.3813801172705 80.016007342141592 1500.0000000000000 2 0 2 1 3781.8794714328660 80.018503686037178 2000.0000000000000 2 0 2 1 3782.5617660345479 80.296053889742680 2000.0000000000000 2 0 2 1 3782.3724916515998 80.257728629229490 2800.0000000000000 2 0 2 1 3781.8224211982115 79.296076444847159 2800.0000000000000 2 0 2 1 3781.9812823173343 79.299996676718251 3200.0000000000000 8 0 8 1 3781.6308075667798 76.290144491250402 3200.0000000000000 7 1 8 1 3847.5263790000085 271.94799494127574 3600.0000000000000 14 2 16 1 3788.7128618956726 75.963195417993859 3600.0000000000000 12 4 16 1 3755.3156970600044 93.281786896158536 3800.0000000000000 4 4 8 1 3789.8353144128619 70.262105562726703 3800.0000000000000 3 5 8 1 3754.1265584461626 60.611008120786600 4000.0000000000000 0 8 8 1 3758.0482835555358 58.461402434596494 4000.0000000000000 2 6 8 1 3852.3182114142537 111.11460967563939 4400.0000000000000 0 4 4 1 3777.1103525091321 72.725495697668592 750.00000000000000 4 0 4 1 3782.3547147203572 79.958838391751385 1250.0000000000000 4 0 4 1 3781.9581426762388 79.477108810848250 1750.0000000000000 4 0 4 1 3782.8042180766333 80.185623824668369 2400.0000000000000 4 0 4 1 3781.9210036089353 79.248739498129595 3000.0000000000000 4 0 4 1 3781.5868642331207 78.116435546619812 3400.0000000000000 3 1 4 1 3785.4402958971082 128.66546244654148 3700.0000000000000 2 2 4 1 3761.5456608951758 73.162323149865713 3900.0000000000000 1 3 4 1 3778.9123340828246 66.515416297348267 4200.0000000000000 0 4 4 1 3769.3504681741633 65.204940476814286 === 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 3800.0000000000000 K next job: 4 MD duplicate(s) at 3800.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 8 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 3800, 3800, 4 Adaptive temp step = 100 3800 3800, 3800, 4 Adaptive temp step = 100 3800 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 8 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1400 ... Using scale from current temperature folder: 1.0850000000000006 ============================== Iteration 1 Current scale = 1.0850000000000006 Pressure = 1632.050360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1500 ... Using scale from current temperature folder: 1.0850000000000006 ============================== Iteration 1 Current scale = 1.0850000000000006 Pressure = 6605.200300 New scale = 1.0950000000000006 ============================== Iteration 2 Current scale = 1.0950000000000006 Pressure = -7071.939950 Step reduced to 0.005 New scale = 1.0900000000000007 ============================== Iteration 3 Current scale = 1.0900000000000007 Pressure = -22927.638460 New scale = 1.0850000000000009 ============================== Iteration 4 Current scale = 1.0850000000000009 Pressure = -373.642500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1600 ... Using scale from current temperature folder: 1.0850000000000009 ============================== Iteration 1 Current scale = 1.0850000000000009 Pressure = -28509.289810 Step reduced to 0.005 New scale = 1.080000000000001 ============================== Iteration 2 Current scale = 1.080000000000001 Pressure = 5420.178720 Step reduced to 0.0025 New scale = 1.082500000000001 ============================== Iteration 3 Current scale = 1.082500000000001 Pressure = -11582.705720 Step reduced to 0.00125 New scale = 1.081250000000001 ============================== Iteration 4 Current scale = 1.081250000000001 Pressure = -884.867390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1700 ... Using scale from current temperature folder: 1.081250000000001 ============================== Iteration 1 Current scale = 1.081250000000001 Pressure = -22336.266360 Step reduced to 0.005 New scale = 1.076250000000001 ============================== Iteration 2 Current scale = 1.076250000000001 Pressure = -7269.614620 New scale = 1.0712500000000011 ============================== Iteration 3 Current scale = 1.0712500000000011 Pressure = -4077.246430 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 13 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 | 7 | 1 | 8 3800 | 2 | 2 | 4 4000 | 0 | 8 | 8 4400 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3757.88 K Uncertainty = 58.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3758.1427612374646 58.161093236691755 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 7 1 8 3800 2 2 4 4000 0 8 8 4400 0 2 2 current fit 1 3758.1427612374646 58.161093236691755 possibilities: current fit 1 3757.8694891743144 58.263765126728799 possibilities: 500.00000000000000 2 0 2 1 3757.9992517301707 58.272582926814842 1000.0000000000000 2 0 2 1 3757.6770362747811 58.336325799460205 1000.0000000000000 2 0 2 1 3758.1389984019311 58.236954571984526 1500.0000000000000 2 0 2 1 3758.0009010106373 58.397955758123580 1500.0000000000000 2 0 2 1 3757.9038322340170 58.515888671796617 2000.0000000000000 2 0 2 1 3757.4430904859091 58.409614733125487 2000.0000000000000 2 0 2 1 3758.0547878224547 58.325973762899650 2800.0000000000000 2 0 2 1 3757.6888786315935 58.340512213039737 2800.0000000000000 2 0 2 1 3758.0013619299211 58.293140192213677 3200.0000000000000 8 0 8 1 3759.0297464115583 57.428208921239701 3200.0000000000000 7 1 8 1 3720.6526324627121 100.60557981055241 3600.0000000000000 14 2 16 1 3760.6089973007979 51.902706924733131 3600.0000000000000 12 4 16 1 3720.5902894627284 58.358023555250966 3800.0000000000000 4 4 8 1 3770.3365359566869 51.808532585360901 3800.0000000000000 3 5 8 1 3743.9359894771887 49.742769558465149 4000.0000000000000 0 16 16 1 3744.8346626120647 49.819742941191649 4000.0000000000000 4 12 16 1 3831.6899047218276 80.360478367474983 4400.0000000000000 0 4 4 1 3757.4031001937301 57.625763541624991 750.00000000000000 4 0 4 1 3757.8408279521782 58.381861563278235 1250.0000000000000 4 0 4 1 3757.8922607408272 58.147992898822338 1750.0000000000000 4 0 4 1 3757.8959837814759 58.001350506398609 2400.0000000000000 4 0 4 1 3757.9370035527832 58.174540163264091 3000.0000000000000 4 0 4 1 3758.2423435567762 58.051574583949197 3400.0000000000000 3 1 4 1 3729.9312770967354 75.506893726485572 3700.0000000000000 2 2 4 1 3740.5582489829494 52.158030600227640 3900.0000000000000 1 3 4 1 3764.9067940349896 55.455463130311607 4200.0000000000000 0 4 4 1 3755.6754832873053 55.673145758748454 === 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 3800.0000000000000 K next job: 4 MD duplicate(s) at 3800.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 8 MD duplicate(s) at 3800.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 3800, 3800, 4 Adaptive temp step = 100 3800 3800, 3800, 4 Adaptive temp step = 100 3800 4000, 4000, 4 Adaptive temp step = 100 4000 3800, 3800, 8 Adaptive temp step = 100 3800 Start running job (temp, id) 3800 1400 ... Using scale from current temperature folder: 1.0587500000000012 ============================== Iteration 1 Current scale = 1.0587500000000012 Pressure = 7703.163870 New scale = 1.0687500000000012 ============================== Iteration 2 Current scale = 1.0687500000000012 Pressure = -15223.233140 Step reduced to 0.005 New scale = 1.0637500000000013 ============================== Iteration 3 Current scale = 1.0637500000000013 Pressure = 2660.654270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1500 ... Using scale from current temperature folder: 1.0637500000000013 ============================== Iteration 1 Current scale = 1.0637500000000013 Pressure = 6086.980366 New scale = 1.0737500000000013 ============================== Iteration 2 Current scale = 1.0737500000000013 Pressure = -9986.762370 Step reduced to 0.005 New scale = 1.0687500000000014 ============================== Iteration 3 Current scale = 1.0687500000000014 Pressure = 23944.409210 Step reduced to 0.0025 New scale = 1.0712500000000014 ============================== Iteration 4 Current scale = 1.0712500000000014 Pressure = 9857.712630 New scale = 1.0737500000000013 ============================== Iteration 5 Current scale = 1.0737500000000013 Pressure = 108.850400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1600 ... Using scale from current temperature folder: 1.0737500000000013 ============================== Iteration 1 Current scale = 1.0737500000000013 Pressure = -33738.615160 Step reduced to 0.005 New scale = 1.0687500000000014 ============================== Iteration 2 Current scale = 1.0687500000000014 Pressure = -24628.500270 New scale = 1.0637500000000015 ============================== Iteration 3 Current scale = 1.0637500000000015 Pressure = 14710.050040 Step reduced to 0.0025 New scale = 1.0662500000000015 ============================== Iteration 4 Current scale = 1.0662500000000015 Pressure = 2642.350140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1700 ... Using scale from current temperature folder: 1.0662500000000015 ============================== Iteration 1 Current scale = 1.0662500000000015 Pressure = -11962.357600 Step reduced to 0.005 New scale = 1.0612500000000016 ============================== Iteration 2 Current scale = 1.0612500000000016 Pressure = -15163.349970 New scale = 1.0562500000000017 ============================== Iteration 3 Current scale = 1.0562500000000017 Pressure = 12414.408960 Step reduced to 0.0025 New scale = 1.0587500000000016 ============================== Iteration 4 Current scale = 1.0587500000000016 Pressure = -3032.252540 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 16 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 | 7 | 1 | 8 3800 | 3 | 5 | 8 4000 | 0 | 8 | 8 4400 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3743.60 K Uncertainty = 50.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3743.9412453762834 49.773354011570255 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 7 1 8 3800 3 5 8 4000 0 8 8 4400 0 2 2 current fit 1 3743.9412453762834 49.773354011570255 possibilities: current fit 1 3744.1619775313188 49.894113695359152 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 -9.325661 0.130983 1034.891190 12.196602 -3895.234008 -0.00000076 down 2.900e-09 1500/1 -9.247956 0.190031 1501.423540 12.403178 283.399914 0.00000039 up 6.570e-08 2000/1 -9.167847 0.249095 1968.087175 12.640893 1919.050066 0.00000012 up 7.710e-08 2800/1 -9.014295 0.347553 2745.992980 13.258512 -2717.928880 0.00000143 up 1.830e-07 3200/1 -8.959124 0.417758 3300.682865 13.574823 -9766.773690 -0.00000444 down 4.280e-07 3200/2 -8.950485 0.411040 3247.603120 13.578163 -5448.590580 -0.00000516 down 1.210e-06 3200/3 -8.939088 0.390524 3085.508505 13.469850 4262.733845 -0.00000232 down 4.120e-07 3200/4 -8.936449 0.402701 3181.717910 13.584490 -7378.170020 0.00000235 up 1.560e-07 3600/1 -8.848087 0.453692 3584.589490 13.836391 3557.307609 0.00000629 up 1.570e-06 3600/2 -8.837569 0.455159 3596.186635 14.078263 -2167.734685 0.00000020 up 3.440e-06 3600/3 -8.828533 0.456748 3608.738225 14.101146 2576.977740 0.00001034 up 1.210e-06 3600/4 -8.857246 0.456026 3603.032430 13.869533 6666.835220 -0.00000179 down 1.340e-06 3600/5 -8.842832 0.465708 3679.528435 14.032578 1919.645805 0.00000431 up 6.730e-07 3600/6 -8.830636 0.443233 3501.960225 13.989944 15821.773010 0.00000644 up 2.650e-06 3600/7 -8.817950 0.453702 3584.675545 14.129402 -294.153900 0.00000696 up 3.340e-07 3600/8 -8.799047 0.444827 3514.551135 14.131612 7752.362692 0.00000811 up 2.860e-07 3800/1 -8.704141 0.484339 3826.732995 15.518805 33164.047392 0.00001129 up 3.730e-05 3800/2 -8.746417 0.462343 3652.946040 14.420924 -8285.873490 0.00000635 up 5.160e-07 3800/3 -8.778000 0.482463 3811.912815 14.243186 24111.296885 -0.00000099 down 3.010e-06 3800/4 -8.781787 0.486444 3843.363050 14.231419 -4279.087425 0.00000293 up 2.230e-06 3800/5 -8.729090 0.481627 3805.302650 14.709904 28698.099690 0.00001019 up 3.200e-05 3800/6 -8.746589 0.491044 3879.710665 14.596187 -1165.178134 0.00000550 up 1.490e-06 3800/7 -8.715243 0.474021 3745.213105 14.803806 70193.346501 0.00001031 up 4.530e-05 3800/8 -8.796941 0.486329 3842.459070 14.131687 8068.230055 0.00000360 up 3.650e-06 4000/1 -8.689953 0.502811 3972.677280 15.055165 43569.683370 0.00000446 up 5.580e-06 4000/2 -8.631463 0.491289 3881.645500 16.274636 23483.210570 0.00001156 up 6.990e-05 4000/3 -8.668021 0.503162 3975.455745 16.069668 24913.153340 0.00000059 up 5.920e-05 4000/4 -8.625470 0.503211 3975.835925 16.336624 5575.231040 0.00000541 up 4.470e-05 4000/5 -8.638202 0.488849 3862.367905 16.124379 35922.575010 0.00000999 up 5.680e-05 4000/6 -8.675364 0.504028 3982.298470 15.879273 28825.270755 0.00000204 up 6.280e-05 4000/7 -8.640328 0.498727 3940.414315 16.202619 12669.269635 0.00000287 up 1.310e-04 4000/8 -8.678682 0.506611 4002.699985 14.746851 49209.292775 0.00001772 up 2.680e-05 4400/1 -8.565972 0.534558 4223.510270 15.432574 40672.625700 0.00001547 up 7.300e-05 4400/2 -8.552924 0.537559 4247.218365 16.504591 22992.223890 0.00000795 up 1.270e-04 500/1 -9.401087 0.062808 496.241287 12.012242 -7402.923850 -0.00000304 down 2.890e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 16 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 | 7 | 1 | 8 3800 | 3 | 5 | 8 4000 | 0 | 8 | 8 4400 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3743.65 K Uncertainty = 50.07 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7aa62e3a-1212-4149-b080-58e8ce1c7815/Zr4O8/Dir_lammps/cost_table.out Collected 159 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 35 Total log files (incl. subruns) = 159 Total wall time = 8:20:37 Total seconds = 30037 Total GPU hours = 8.34 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 3743.6489713428205 STD_LMP = 50.072910719713214 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.87557488 PBE_energy_eV_per_atom = -8.97412493 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.76268250 PBE_energy_eV_per_atom = -8.86891865 DH_LMP_raw_PBE = 0.11289237 eV/atom DH_LMP_PBE = 0.03574764 eV/atom DH_PBE = 0.02806153 eV/atom Cp_solid_PBE = 1.92861848e-04 eV/atom/K Cp_liquid_PBE = 3.95064898e-04 eV/atom/K Cp_avg_PBE = 2.89292772e-04 eV/atom/K DeltaT_PBE = 266.67 K DH_raw_PBE = 0.10520627 eV/atom MT_PBE = 2938.72682601 K