======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 5.6215036200000004 5.6215036200000004 -8.1328438399999996 5.6215036200000004 5.6215036200000004 8.1328438399999996 8.4322554300000014 -8.4322554300000014 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.373 11.373 11.925 90.000 90.000 91.303 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 4.4472087345200355E-002 4.4472087345200355E-002 5.9296116460267140E-002 4.4472087345200355E-002 4.4472087345200355E-002 -5.9296116460267140E-002 -6.1479109870625527E-002 6.1479109870625527E-002 0.0000000000000000 In SUPER-cell, number of atoms: 48 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps ['Ti', 'Al'] elements: ['Ti', 'Al'] counts: [48, 48] 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 = 3239.815524 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 = 20618.811400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -10812.159530 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 4283.464100 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 23723.561400 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -5863.310506 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 8454.724550 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = 1280.349474 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 21831.592000 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -5152.089130 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 7650.890900 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 1282.095483 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/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 = 6624.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.9163039707764 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 27331.628960 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 1855.344260 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/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 = 10799.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10825.435167165338 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 18122.311760 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -4579.745625 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10419.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10421.996749292488 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -7364.684220 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 4298.484620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -733.753195 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -5247.407845 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = 7334.397874 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = 991.516279 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 6623.287210 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -12948.821250 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -3081.376574 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -3442.970474 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -10771.260410 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -428.797420 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 4 | 0 | 4 2800 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2813.85 K Uncertainty = 8790.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2813.8450560544002 8790.1722300936362 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 26224.235400 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 6322.464660 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -11975.282150 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = -4826.090630 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 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 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2786.58 K Uncertainty = 11041.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2786.5808786635998 11024.030489202742 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 6155.017290 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -8566.039311 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -565.939010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -9754.716538 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = -1186.301280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 2564.949602 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 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 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2808.23 K Uncertainty = 139.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2809.4998210096510 140.28521664462693 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 4 4 current fit 1 2809.4998210096510 140.28521664462693 possibilities: current fit 0 2809.4998210096510 140.28521664462693 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -14700.215201 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 2 Current scale = 1.040000000000001 Pressure = -6142.270240 New scale = 1.035000000000001 ============================== Iteration 3 Current scale = 1.035000000000001 Pressure = 3880.149226 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 7287.099520 New scale = 1.045000000000001 ============================== Iteration 2 Current scale = 1.045000000000001 Pressure = -12348.629905 Step reduced to 0.005 New scale = 1.0400000000000011 ============================== Iteration 3 Current scale = 1.0400000000000011 Pressure = -2896.674810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.0400000000000011 ============================== Iteration 1 Current scale = 1.0400000000000011 Pressure = -2861.823146 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.0400000000000011 ============================== Iteration 1 Current scale = 1.0400000000000011 Pressure = -1984.302900 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 4770.758300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 829.658823 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 161.607192 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 4191.818603 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 11 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 | 4 | 0 | 4 2800 | 5 | 3 | 8 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2813.65 K Uncertainty = 50.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2813.7630549601872 50.801216539192190 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 5 3 8 3000 0 4 4 3200 0 4 4 current fit 1 2813.7630549601872 50.801216539192190 possibilities: current fit 0 2813.7630549601872 50.801216539192190 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 -6.095664 0.129716 1008.783824 16.738872 3017.247045 -0.00000087 down 1.670e-08 P4/mmm (123) 1500/1 -6.016360 0.194526 1512.800805 17.157824 -1114.271933 0.00000017 up 1.940e-07 2000/1 -5.924808 0.258638 2011.384500 17.591689 -2788.642612 0.00000053 up 2.160e-08 2400/1 -5.846470 0.309372 2405.938745 17.889050 646.338506 0.00000149 up 2.210e-07 P1 (1) 2400/2 -5.841860 0.312690 2431.740220 18.032403 -5011.280830 0.00000119 up 1.170e-08 P1 (1) 2400/3 -5.840771 0.307210 2389.125085 18.024254 -4672.800398 0.00000491 up 1.610e-07 P1 (1) 2400/4 -5.836957 0.313052 2434.555070 18.088421 -7721.141430 0.00000435 up 9.660e-08 P1 (1) 2800/1 -5.585160 0.343775 2673.482735 18.646395 21130.082395 0.00004068 up 4.330e-05 P1 (1) 2800/2 -5.725015 0.357684 2781.654445 18.487143 -733.838815 0.00000575 up 4.730e-08 P1 (1) 2800/3 -5.741760 0.354938 2760.296015 18.448278 -2403.937037 0.00000206 up 3.540e-07 P1 (1) 2800/4 -5.537030 0.359290 2794.142920 18.944217 16969.602940 0.00004301 up 8.640e-05 P1 (1) 2800/5 -5.721842 0.355065 2761.284205 18.563662 -3422.968562 0.00000815 up 7.010e-07 P1 (1) 2800/6 -5.618679 0.350525 2725.973890 18.638241 14027.145180 0.00002931 up 3.020e-05 P1 (1) 2800/7 -5.733779 0.357582 2780.859845 18.563043 -5566.864091 0.00000664 up 1.380e-07 P1 (1) 2800/8 -5.712367 0.358719 2789.703835 18.631623 -4339.695742 0.00001068 up 4.230e-07 P1 (1) 3000/1 -5.446892 0.379961 2954.895735 19.919375 256.207248 0.00001822 up 9.110e-05 P1 (1) 3000/2 -5.443515 0.382269 2972.844810 20.102664 -4401.344557 0.00001270 up 1.410e-04 P1 (1) 3000/3 -5.458301 0.385650 2999.139655 19.960362 -1151.342934 0.00001105 up 1.180e-04 P1 (1) 3000/4 -5.448800 0.384744 2992.096070 20.080794 -4853.692774 0.00001114 up 1.480e-04 P1 (1) 3200/1 -5.401247 0.405226 3151.375435 20.299703 487.520861 0.00001880 up 1.560e-04 P1 (1) 3200/2 -5.404283 0.405531 3153.753695 20.321516 -1307.958851 0.00001092 up 1.920e-04 P1 (1) 3200/3 -5.406921 0.412397 3207.147420 20.319161 -2258.869118 0.00001401 up 1.580e-04 P1 (1) 3200/4 -5.399679 0.402374 3129.197045 20.346321 -3081.485529 0.00001280 up 1.660e-04 P1 (1) 500/1 -6.164272 0.064650 502.771081 16.485696 -1496.110691 -0.00000004 down 7.410e-09 P4/mmm (123) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 11 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 | 4 | 0 | 4 2800 | 5 | 3 | 8 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2813.72 K Uncertainty = 50.61 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/a4acb1e0-890e-46b0-8e61-4efeeb318e26/TiAl/Dir_lammps/cost_table.out Collected 74 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 74 Total wall time = 16:29:41 Total seconds = 59381 Total GPU hours = 16.49 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2813.721174204004 STD_LMP = 50.61456345852823 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.72494177 PBE_energy_eV_per_atom = -5.77070436 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.54239410 PBE_energy_eV_per_atom = -5.58505492 DH_LMP_raw_PBE = 0.18254767 eV/atom DH_LMP_PBE = 0.18254767 eV/atom DH_PBE = 0.18564944 eV/atom Cp_solid_PBE = 1.88275184e-04 eV/atom/K Cp_liquid_PBE = 3.78697483e-04 eV/atom/K Cp_avg_PBE = 2.82412775e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.18564944 eV/atom MT_PBE = 2861.53059860 K