======================================================================================================= 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: 1.4939670068999999 2.3439293989999999 13.897791832799999 -4.4819025196000002 7.6177696556000001 0.0000000000000000 -10.457773765200001 -7.6177696556000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.173 8.838 12.938 95.600 100.520 84.889 In UNIT-cell, number of atoms: 15 15 30 total: 60 Inverse Matrix is: 0.0000000000000000 -6.6935854628752900E-002 -6.6935854628752900E-002 0.0000000000000000 9.1890416241875564E-002 -3.9381602368568601E-002 7.1953876704349037E-002 -8.3023757378024483E-003 1.3837281222730983E-002 In SUPER-cell, number of atoms: 30 30 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps ['N', 'C', 'Zr'] elements: ['N', 'C', 'Zr'] counts: [30, 30, 60] 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 = -11054.917970 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 17676.303900 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 3238.201865 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 25975.900100 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -30613.977900 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -4165.221820 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 17497.182590 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -37869.600700 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -11825.338620 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 17498.442520 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 2518.227561 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 30033.790800 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -24190.670240 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 2529.047052 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/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 = 6622.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6608.5408530208588 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 62244.410500 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 6234.376370 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -37369.199900 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = -13090.694060 New scale = 1.0200000000000005 ============================== Iteration 5 Current scale = 1.0200000000000005 Pressure = -2568.762809 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/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 = 9739.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9748.9989286048676 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: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 56502.000060 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 37023.124600 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -8770.798540 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = 5532.767980 Step reduced to 0.0025 New scale = 1.0375000000000005 ============================== Iteration 5 Current scale = 1.0375000000000005 Pressure = 7394.698530 New scale = 1.0400000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/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 = 12776.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12752.705858056375 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 41727.111200 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -11188.421153 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 25360.020500 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = 3226.744520 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/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 = 17731.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17747.978241880603 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: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -4309.391837 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16724.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16691.729668492673 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 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 12806.075940 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -9081.837701 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -18235.188938 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = -1507.985620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 2280.304212 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -11787.105710 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = 9362.165410 Step reduced to 0.0025 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = -934.429673 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 18545.309900 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -5110.019930 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = 14428.942899 Step reduced to 0.0025 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = 4619.168450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 5915.856039 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = -14307.229850 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 3 Current scale = 1.0600000000000007 Pressure = 1423.211030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = 6823.803345 New scale = 1.0700000000000007 ============================== Iteration 2 Current scale = 1.0700000000000007 Pressure = -21938.625396 Step reduced to 0.005 New scale = 1.0650000000000008 ============================== Iteration 3 Current scale = 1.0650000000000008 Pressure = -13000.900026 New scale = 1.060000000000001 ============================== Iteration 4 Current scale = 1.060000000000001 Pressure = -17162.765330 New scale = 1.055000000000001 ============================== Iteration 5 Current scale = 1.055000000000001 Pressure = 3923.456330 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 3 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 | 4 | 0 | 4 4400 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4364.93 K Uncertainty = 12339.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4364.9265800319072 12330.169002574019 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 4 0 4 4400 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 1 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 1 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1000 ... Using closest available scale or default: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = 59632.625400 New scale = 1.065000000000001 ============================== Iteration 2 Current scale = 1.065000000000001 Pressure = 30248.813300 New scale = 1.075000000000001 ============================== Iteration 3 Current scale = 1.075000000000001 Pressure = 7108.780250 New scale = 1.085000000000001 ============================== Iteration 4 Current scale = 1.085000000000001 Pressure = 4070.438900 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 4 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 | 4 | 0 | 4 4400 | 1 | 3 | 4 5000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4386.27 K Uncertainty = 13248.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4386.2659630651560 13324.462525938272 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 4 0 4 4400 1 3 4 5000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1100 ... Using scale from current temperature folder: 1.085000000000001 ============================== Iteration 1 Current scale = 1.085000000000001 Pressure = 6529.417331 New scale = 1.095000000000001 ============================== Iteration 2 Current scale = 1.095000000000001 Pressure = 4083.449507 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1200 ... Using scale from current temperature folder: 1.095000000000001 ============================== Iteration 1 Current scale = 1.095000000000001 Pressure = -12477.581130 Step reduced to 0.005 New scale = 1.0900000000000012 ============================== Iteration 2 Current scale = 1.0900000000000012 Pressure = -19315.910550 New scale = 1.0850000000000013 ============================== Iteration 3 Current scale = 1.0850000000000013 Pressure = -333.323490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1300 ... Using scale from current temperature folder: 1.0850000000000013 ============================== Iteration 1 Current scale = 1.0850000000000013 Pressure = 3224.825160 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 7 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 | 4 | 0 | 4 4400 | 1 | 3 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4327.09 K Uncertainty = 121.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4326.6447578946363 122.40092851874597 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 4 0 4 4400 1 3 4 5000 0 4 4 current fit 1 4326.6447578946363 122.40092851874597 possibilities: current fit 0 4326.6447578946363 122.40092851874597 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 -9.827258 0.128631 999.293469 13.067152 -1487.590860 0.00000050 up 1.400e-09 1500/1 -9.758061 0.192278 1493.749940 13.216798 3255.141912 -0.00000027 down 1.860e-09 2000/1 -9.687826 0.259864 2018.804230 13.414136 479.180664 -0.00000007 down 2.310e-07 2800/1 -9.548086 0.361395 2807.570375 13.791339 -1350.706540 -0.00000545 down 5.170e-08 3600/1 -9.346455 0.463402 3600.034595 14.341491 -207.603100 -0.00001042 down 3.570e-07 4000/1 -9.207327 0.507459 3942.301075 14.690618 7116.688571 -0.00000499 down 8.930e-07 4000/2 -9.269429 0.523816 4069.371810 14.548523 -1211.644068 -0.00001301 down 3.360e-07 4000/3 -9.265219 0.520611 4044.473065 14.686885 -9896.204584 -0.00001518 down 1.670e-06 4000/4 -9.238793 0.510746 3967.836635 14.623099 815.570089 -0.00000403 down 4.320e-09 4400/1 -8.902160 0.557818 4333.526265 15.616871 12398.803335 0.00002658 up 3.180e-06 4400/2 -8.905836 0.570311 4430.576400 15.576868 18147.168545 0.00001867 up 8.270e-07 4400/3 -8.524785 0.563715 4379.339390 17.186620 23315.845325 0.00002544 up 1.020e-04 4400/4 -8.633794 0.553375 4299.007570 16.273839 37134.753650 0.00005304 up 1.060e-04 500/1 -9.894058 0.063904 496.452859 12.895250 228.857703 -0.00000001 down 3.580e-09 5000/1 -8.375127 0.641880 4986.579990 17.938701 18906.547025 0.00001066 up 1.730e-04 5000/2 -8.364900 0.640545 4976.207680 18.141289 6453.155043 0.00001086 up 2.180e-04 5000/3 -8.367449 0.642897 4994.477555 18.013854 11334.915105 0.00001440 up 1.530e-04 5000/4 -8.362672 0.632953 4917.226715 18.033517 14020.099015 0.00001744 up 2.790e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 7 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 | 4 | 0 | 4 4400 | 1 | 3 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4326.98 K Uncertainty = 121.46 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/0f8f3039-76f2-4821-bd62-a050f10191b9/N15C15Zr30/Dir_lammps/cost_table.out Collected 77 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 77 Total wall time = 17:07:25 Total seconds = 61645 Total GPU hours = 17.12 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4326.976035382378 STD_LMP = 121.45576693561978 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.18555850 PBE_energy_eV_per_atom = -9.29565628 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.65373903 PBE_energy_eV_per_atom = -8.80611816 DH_LMP_raw_PBE = 0.53181947 eV/atom DH_LMP_PBE = 0.42556353 eV/atom DH_PBE = 0.38328217 eV/atom Cp_solid_PBE = 2.21366553e-04 eV/atom/K Cp_liquid_PBE = 4.88028588e-04 eV/atom/K Cp_avg_PBE = 3.32049829e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.48953812 eV/atom MT_PBE = 3897.07452110 K