======================================================================================================= 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: 4.3029141900000001 -2.9999999999999997E-008 -9.9371513300000007 9.3229801600000002 -4.0568263900000003 3.7264336800000000 -3.5857635800000001 -10.142066080000001 -1.2421466199999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.829 10.829 10.829 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.3767634244513428E-002 7.9453200434116883E-002 -3.1781279944501584E-002 -1.4045387268775461E-003 -3.2304613373348973E-002 -8.5677394039037333E-002 -8.6010642187172665E-002 3.4404256632973515E-002 -1.3761702256298079E-002 In SUPER-cell, number of atoms: 117 total: 117 POSCAR_STRCT atoms = 117 Accepted radius = 11 with 117 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps ['Co'] elements: ['Co'] counts: [117] 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 = 1294.800399 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 = 75808.570500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 22158.530900 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -22316.859400 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -1341.731330 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 = 39839.267700 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -2906.230328 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 33612.612570 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -5900.825730 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 13433.640270 Step reduced to 0.0025 New scale = 1.0325000000000002 ============================== Iteration 4 Current scale = 1.0325000000000002 Pressure = 1761.075279 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7237.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7267.6831126125817 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -15113.656650 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 2844.868220 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6954.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6978.4566193132878 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -321.272899 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/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 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6990.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6975.4726372565583 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 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 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 6521.538290 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -28394.323500 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -13844.825120 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = 6521.585780 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = -4776.470720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 422.833990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -1498.037437 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 2319.934760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -2264.791260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -4890.353520 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/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 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1556.00 K Uncertainty = 254.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1555.5928721414127 255.27136097714126 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 3 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -12882.656170 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 2 Current scale = 1.0250000000000006 Pressure = 6558.150750 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -3497.894069 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1660.65 K Uncertainty = 137.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1660.9525001215598 136.90231841637564 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 1 3 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 3691.723303 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -3856.900614 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps ['Co'] elements: ['Co'] counts: [117] 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/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 2 | 0 | 2 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1704.26 K Uncertainty = 67.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1703.9477072556090 67.844482215601502 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 2 0 2 1750 1 3 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -3856.856896 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -5835.464251 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 2 Current scale = 1.0225000000000006 Pressure = 12658.565000 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = 2350.424568 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 3 | 1 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1649.13 K Uncertainty = 117.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1648.3453268948422 118.28556370679556 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 1 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -6064.911597 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 16512.169370 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 5892.334936 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -6064.870940 Step reduced to 0.00125 New scale = 1.0237500000000002 ============================== Iteration 5 Current scale = 1.0237500000000002 Pressure = 176.184682 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 7063.182092 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = -26623.871600 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = -11476.120660 New scale = 1.0237500000000004 ============================== Iteration 4 Current scale = 1.0237500000000004 Pressure = 7063.445214 Step reduced to 0.0025 New scale = 1.0262500000000003 ============================== Iteration 5 Current scale = 1.0262500000000003 Pressure = -1885.334586 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = -1921.835654 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1684.46 K Uncertainty = 49.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1684.0270784354109 49.753015634953243 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 current fit 1 1684.0270784354109 49.753015634953243 possibilities: current fit 1 1684.0686901206732 50.063642052550215 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 -6.960604 0.125705 976.668599 11.472243 -8374.161540 0.00000238 up 1.240e-08 1500/1 -6.891569 0.191545 1488.213975 11.523855 23645.531800 -0.00000566 down 1.850e-07 1500/2 -6.890404 0.191484 1487.743205 11.570044 16467.229075 -0.00000394 down 1.480e-07 1500/3 -6.891466 0.192955 1499.169865 11.543556 21151.500700 -0.00001331 down 3.510e-08 1500/4 -6.844573 0.193116 1500.424800 11.742584 9064.166980 -0.00000966 down 1.490e-06 1625/1 -6.864262 0.213280 1657.084425 11.712339 7606.720299 -0.00001499 down 3.490e-08 1625/2 -6.857155 0.210959 1639.051200 11.786075 150.875660 -0.00002043 down 5.740e-09 1625/3 -6.866873 0.209088 1624.515355 11.667564 13005.706610 -0.00000883 down 1.570e-08 1625/4 -6.757655 0.208270 1618.158780 12.065033 2171.727332 -0.00000248 down 1.130e-05 1750/1 -6.842585 0.222859 1731.513655 11.722867 17308.992905 -0.00000721 down 6.720e-09 1750/2 -6.669209 0.226888 1762.817435 12.467334 -11349.639895 0.00000432 up 2.860e-05 1750/3 -6.666890 0.224857 1747.036660 12.454237 -7606.830722 0.00000333 up 5.410e-05 1750/4 -6.677687 0.228908 1778.512365 12.400546 -5539.704446 0.00000293 up 3.360e-05 1875/1 -6.649749 0.242809 1886.511355 12.497642 -5505.513934 0.00000575 up 5.400e-05 1875/2 -6.639991 0.241248 1874.383795 12.564726 -9971.658895 0.00000300 up 3.320e-05 1875/3 -6.643304 0.243434 1891.373190 12.580852 -11942.328145 0.00000207 up 4.730e-05 1875/4 -6.640475 0.242137 1881.294225 12.569850 -10371.180710 0.00000248 up 3.660e-05 2000/1 -6.609791 0.257395 1999.844285 12.708441 -11889.113485 0.00000362 up 3.990e-05 500/1 -7.036055 0.064476 500.947501 11.167768 -1433.718395 -0.00000006 down 6.000e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1684.19 K Uncertainty = 49.74 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/716fe12a-ce80-4ad9-a56a-ae82b6b2e6f2/Co/Dir_lammps/cost_table.out Collected 62 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 62 Total wall time = 50:40:54 Total seconds = 182454 Total GPU hours = 50.68 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1684.1864962625564 STD_LMP = 49.74389853256246 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.86906960 PBE_energy_eV_per_atom = -6.66765242 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.69327959 PBE_energy_eV_per_atom = -6.47939484 DH_LMP_raw_PBE = 0.17579001 eV/atom DH_LMP_PBE = 0.14402964 eV/atom DH_PBE = 0.15649721 eV/atom Cp_solid_PBE = 1.50567701e-04 eV/atom/K Cp_liquid_PBE = 4.41731311e-04 eV/atom/K Cp_avg_PBE = 2.25851552e-04 eV/atom/K DeltaT_PBE = 140.62 K DH_raw_PBE = 0.18825758 eV/atom MT_PBE = 1829.97393654 K