======================================================================================================= 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: -3.6526781399999999 -2.1088745100000001 10.331335500000000 3.6526781399999999 -10.544372550000000 2.0400000000364571E-006 9.7404750399999998 4.2177490200000003 4.3047203200000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.159 11.159 11.454 93.990 90.000 85.904 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -3.1982666685873309E-002 3.7099906329603714E-002 7.6758432481072614E-002 -1.1079105668151889E-002 -8.1985531755078153E-002 2.6589909782597350E-002 8.3223816417581462E-002 -3.6184268007644132E-003 3.2565841206879706E-002 In SUPER-cell, number of atoms: 107 total: 107 POSCAR_STRCT atoms = 107 Accepted radius = 11 with 107 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps ['V'] elements: ['V'] counts: [107] 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 = -2980.228274 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 = 44187.045100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3857.683051 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 40224.290000 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 297.434343 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 28237.111760 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -5415.784050 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 11545.620230 Step reduced to 0.0025 New scale = 1.0275 ============================== Iteration 4 Current scale = 1.0275 Pressure = 3766.454649 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/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 = 6633.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6604.9549480106489 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 = 40108.845110 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = 9461.539220 New scale = 1.0475 ============================== Iteration 3 Current scale = 1.0475 Pressure = -19603.479750 Step reduced to 0.005 New scale = 1.0425000000000002 ============================== Iteration 4 Current scale = 1.0425000000000002 Pressure = -6298.816517 New scale = 1.0375000000000003 ============================== Iteration 5 Current scale = 1.0375000000000003 Pressure = 9461.300650 Step reduced to 0.0025 New scale = 1.0400000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/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 = 10811.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10797.760953321220 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 = 20865.457120 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -9367.607218 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 6446.557290 Step reduced to 0.0025 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = -2748.769041 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/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 = 10836.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10851.692479331314 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 = 11357.281180 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -22489.832300 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -6665.756430 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = 11357.111890 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 5 Current scale = 1.0300000000000002 Pressure = 3232.360748 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -5864.166383 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 10983.525720 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 3997.973500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 1496.058540 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -7578.826246 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 9499.560872 Step reduced to 0.0025 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 1491.682839 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 2074.146390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -2208.388810 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 2 | 2 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2000.93 K Uncertainty = 571.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2000.9270960319998 581.24367513956054 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 2 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -6851.973126 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 11104.426977 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 2616.825234 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -6779.685427 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 8878.225520 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 2166.100884 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/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 1750 | 1 | 0 | 1 2000 | 2 | 2 | 4 2200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1958.99 K Uncertainty = 150.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1959.3922234923298 150.66866776069187 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 2 2 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -4159.963486 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 6745.381940 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -21274.079540 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -9241.265148 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 6745.695210 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = -616.511523 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps ['V'] elements: ['V'] counts: [107] 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/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 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 | 2 | 2 | 4 2200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1994.39 K Uncertainty = 98.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1994.2654548137764 99.359420337521286 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 2 2 4 2200 0 1 1 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -607.530900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -3330.800328 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -6576.278810 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 10436.314293 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 2315.330690 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 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -626.272919 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 = -3795.813454 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 = -6835.722290 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 7978.623200 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 1265.436502 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 11 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2005.83 K Uncertainty = 40.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2005.6766724184515 40.100653019692608 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 current fit 1 2005.6766724184515 40.100653019692608 possibilities: current fit 0 2005.6766724184515 40.100653019692608 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 -8.979560 0.129386 1005.673478 13.736364 -4974.274889 0.00000033 up 1.180e-07 1500/1 -8.895269 0.192546 1496.594325 13.909930 10335.792530 -0.00000182 down 3.770e-08 1750/1 -8.844486 0.226565 1761.015650 14.045874 14081.798285 -0.00000605 down 1.680e-07 1875/1 -8.819564 0.248372 1930.511065 14.248266 4219.766213 -0.00001398 down 2.780e-08 1875/2 -8.777796 0.240858 1872.103445 14.446337 -4426.147940 -0.00001666 down 2.310e-06 1875/3 -8.809533 0.243796 1894.943315 14.277752 2868.793598 -0.00001109 down 1.050e-07 1875/4 -8.801636 0.241551 1877.491375 14.338920 -164.693166 -0.00000869 down 5.200e-07 2000/1 -8.776669 0.260235 2022.716280 14.435416 -760.542774 -0.00001130 down 4.330e-09 2000/2 -8.595593 0.256270 1991.902135 14.997618 -6238.306381 0.00000336 up 4.710e-05 2000/3 -8.780579 0.255642 1987.019680 14.355993 5432.174525 -0.00000753 down 4.370e-07 2000/4 -8.594555 0.258404 2008.482330 15.061358 -9320.299985 0.00000397 up 3.980e-05 2200/1 -8.555812 0.284094 2208.165270 15.239895 -13083.710405 0.00000277 up 6.350e-05 2200/2 -8.553559 0.281634 2189.045870 15.164468 -7257.179191 0.00000458 up 5.910e-05 2200/3 -8.558299 0.282880 2198.728505 15.167520 -7196.247560 0.00000322 up 6.400e-05 2200/4 -8.552825 0.284274 2209.561520 15.226160 -11372.110940 0.00000370 up 6.900e-05 2400/1 -8.520091 0.308217 2395.666135 15.333265 -8917.125695 0.00000332 up 8.090e-05 2400/2 -8.508406 0.310164 2410.795940 15.392832 -12992.836050 0.00000441 up 9.900e-05 2400/3 -8.516057 0.307919 2393.349225 15.397522 -13347.148735 0.00000370 up 4.870e-05 2400/4 -8.515946 0.308375 2396.892815 15.374108 -11463.342930 0.00000553 up 7.790e-05 2800/1 -8.450148 0.360515 2802.156815 15.631609 -9276.645835 0.00000212 up 9.870e-05 500/1 -9.054346 0.065879 512.058645 13.423607 1375.638506 -0.00000057 down 1.150e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 11 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 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2005.68 K Uncertainty = 39.83 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/385b6f38-2c57-4e3d-9754-7f1205d32678/V/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 70 Total wall time = 46:12:39 Total seconds = 166359 Total GPU hours = 46.21 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2005.6784026974199 STD_LMP = 39.83307876257708 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.80282936 PBE_energy_eV_per_atom = -8.72212668 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.56869182 PBE_energy_eV_per_atom = -8.47786257 DH_LMP_raw_PBE = 0.23413754 eV/atom DH_LMP_PBE = 0.19260683 eV/atom DH_PBE = 0.20273340 eV/atom Cp_solid_PBE = 1.77815623e-04 eV/atom/K Cp_liquid_PBE = 2.05544810e-04 eV/atom/K Cp_avg_PBE = 1.91680216e-04 eV/atom/K DeltaT_PBE = 216.67 K DH_raw_PBE = 0.24426411 eV/atom MT_PBE = 2111.12977035 K