======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 9.3485938799999992 8.7388600000002370E-003 6.6211744599999998 -4.6682984000000003 8.1004811399999994 6.6201373800000001 -4.6722684399999999 -8.0926356399999992 6.6076205200000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.456 11.456 11.445 90.000 90.000 89.886 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 7.1306204378938559E-002 -3.5713598316661731E-002 -3.5671221034789494E-002 -5.6402627766928216E-005 6.1724475685063021E-002 -6.1784882450413407E-002 5.0351753914016861E-002 5.0343413712789706E-002 5.0446592234304456E-002 In SUPER-cell, number of atoms: 128 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps ['Fe'] elements: ['Fe'] counts: [128] 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 = -4202.332735 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 30827.250300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -5355.186618 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 12748.756420 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 3559.131493 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 32810.824900 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 2778.979877 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 26534.518090 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -986.647386 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/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 = 6622.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6609.5448525172578 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 33586.757500 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = 7025.437680 New scale = 1.0475 ============================== Iteration 3 Current scale = 1.0475 Pressure = -13857.574800 Step reduced to 0.005 New scale = 1.0425000000000002 ============================== Iteration 4 Current scale = 1.0425000000000002 Pressure = -3610.212200 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10816.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10823.542404488810 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 18114.950300 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -5109.524690 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 4682.414800 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10884.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10868.579122600700 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -986.636267 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -2378.902721 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -2641.319160 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 6051.304680 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = -13846.307510 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -7389.298058 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = 4840.122560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 3760.241247 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -553.750460 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1761.63 K Uncertainty = 296.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1762.3542890440181 296.77312030519323 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 3 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -7891.355950 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 5156.315060 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -300.865713 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -2811.350563 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 1 | 3 | 4 2200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1873.01 K Uncertainty = 169.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1874.0968730407390 169.25530842762257 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 1 3 4 2200 0 1 1 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -3268.150170 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 511.212686 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -218.956600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -6258.826350 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 9286.207800 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -427.169178 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1939.16 K Uncertainty = 84.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1939.0793774898434 83.847348912476875 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 1 3 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -5023.186520 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 10670.518990 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 3685.190300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -3253.787994 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3913.646190 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 3 | 1 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1921.62 K Uncertainty = 70.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1921.3754805823637 70.905592646950709 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 1 3 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 1557.859620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -5927.315499 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 6941.789940 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -1017.664540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -1269.077036 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1938.88 K Uncertainty = 49.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1939.0121389620904 49.914121971294215 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 1 3 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 current fit 1 1939.0121389620904 49.914121971294215 possibilities: current fit 1 1938.8472427894831 49.810936621210196 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 -8.310190 0.127285 988.580390 11.943680 -3023.838560 0.00000040 up 1.770e-08 1500/1 -8.229928 0.195532 1518.630955 12.026306 13480.678685 -0.00000365 down 1.540e-08 1750/1 -8.170905 0.226881 1762.108120 12.166650 14277.922955 -0.00000611 down 2.240e-08 1750/2 -8.162396 0.224076 1740.323340 12.256644 7140.526345 -0.00000950 down 2.530e-09 1750/3 -8.168121 0.227813 1769.348655 12.221996 9195.378735 -0.00000652 down 5.930e-08 1750/4 -8.173304 0.229162 1779.827470 12.208599 9441.753000 -0.00000600 down 5.650e-08 1875/1 -8.082119 0.243565 1891.689990 12.692519 -11908.306395 -0.00001949 down 2.070e-06 1875/2 -8.135999 0.248073 1926.700910 12.352195 5542.964885 -0.00000663 down 6.470e-08 1875/3 -8.046507 0.237123 1841.657095 12.564922 4426.858649 0.00000206 up 2.890e-06 1875/4 -7.932696 0.241848 1878.357340 12.994165 -4225.234602 0.00000425 up 3.340e-05 2000/1 -8.092643 0.260460 2022.904640 12.568620 -2365.198542 -0.00001055 down 1.770e-07 2000/2 -7.898863 0.253941 1972.278715 13.131863 -5086.211333 0.00000279 up 2.780e-05 2000/3 -7.906701 0.257900 2003.024505 13.036000 1959.822412 0.00000722 up 3.400e-05 2000/4 -7.903512 0.256729 1993.930575 13.097622 -2661.827064 0.00000455 up 3.230e-05 2200/1 -7.857130 0.284878 2212.554945 13.291826 -2801.360976 0.00000315 up 4.700e-05 2200/2 -7.856389 0.279109 2167.747245 13.278527 -1362.867573 0.00000429 up 5.470e-05 2200/3 -7.865351 0.282113 2191.081515 13.301413 -5161.545817 0.00000226 up 5.380e-05 2200/4 -7.849809 0.280686 2179.996625 13.351123 -4672.178835 0.00000480 up 4.450e-05 2400/1 -7.821864 0.311627 2420.305630 13.527223 -6434.131769 0.00000295 up 7.860e-05 2400/2 -7.814147 0.310739 2413.407505 13.533504 -7001.278994 0.00000513 up 6.980e-05 2400/3 -7.825503 0.309763 2405.830980 13.522894 -7297.486785 0.00000400 up 7.070e-05 2400/4 -7.815183 0.305625 2373.690865 13.535390 -6192.953425 0.00000684 up 8.420e-05 2800/1 -7.751826 0.361179 2805.160110 13.830867 -4301.397474 0.00000352 up 9.230e-05 500/1 -8.387459 0.064858 503.728583 11.724851 1556.320571 -0.00000047 down 6.590e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1938.97 K Uncertainty = 49.73 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/9a799e70-3b1a-4fe7-9a8d-33aa50052a5e/Fe2/Dir_lammps/cost_table.out Collected 69 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 69 Total wall time = 24:18:41 Total seconds = 87521 Total GPU hours = 24.31 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1938.9731949779805 STD_LMP = 49.726345099247744 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.13294717 PBE_energy_eV_per_atom = -7.75479180 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.90433447 PBE_energy_eV_per_atom = -7.57835860 DH_LMP_raw_PBE = 0.22861270 eV/atom DH_LMP_PBE = 0.20087120 eV/atom DH_PBE = 0.14869170 eV/atom Cp_solid_PBE = 2.04521794e-04 eV/atom/K Cp_liquid_PBE = 1.90023925e-04 eV/atom/K Cp_avg_PBE = 1.97272860e-04 eV/atom/K DeltaT_PBE = 140.62 K DH_raw_PBE = 0.17643320 eV/atom MT_PBE = 1435.29399952 K