======================================================================================================= 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: -2.1387339999999995 -6.5248230000000005 8.8321559999999995 -4.3664310000000004 8.8681479999999997 4.5258560000000001 -10.838013000000000 -2.2099760000000002 -4.4678780000000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.187 10.872 11.929 86.683 90.799 94.032 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: -2.0500890108437208E-002 -3.3686896177305012E-002 -7.4650449444234435E-002 -4.7452777072599941E-002 7.2867057670258639E-002 -1.9992604896360171E-002 7.3202180536400055E-002 4.5673711336208032E-002 -3.2846528367405273E-002 In SUPER-cell, number of atoms: 68 68 total: 136 POSCAR_STRCT atoms = 136 Accepted radius = 11 with 136 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps ['Fe', 'O'] elements: ['Fe', 'O'] counts: [68, 68] solid atom IDs: 1:136 liquid atom IDs: 137:272 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 = -4200.334580 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 = 46092.553400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 1823.631382 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 = 84497.870600 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 53022.189300 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 31013.333010 New scale = 1.04 ============================== Iteration 4 Current scale = 1.04 Pressure = 5191.209360 New scale = 1.05 ============================== Iteration 5 Current scale = 1.05 Pressure = -7792.116115 Step reduced to 0.005 New scale = 1.0450000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 20304.279300 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 11942.081680 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = -529.250620 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/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 = 7255.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7261.7104595720348 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: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -4391.370602 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7286.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7287.4953332927180 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === 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: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 3493.530650 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/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 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7024.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7031.1213567132154 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 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 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -2967.943870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 3269.891400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 4136.811138 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -19425.065900 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -1788.341530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -5101.883576 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 3565.273210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 1152.203962 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 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 | 3 | 1 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1805.33 K Uncertainty = 6577.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1805.3307520000001 6549.4644013999850 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 1 4 1750 3 1 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: 1 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: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 538.869460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -7571.766350 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 7955.070600 Step reduced to 0.0025 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = -654.857240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -1460.024300 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 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -8649.458976 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -1239.532090 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 4 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 | 3 | 1 | 4 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1779.63 K Uncertainty = 6064.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1779.6316182295000 6042.8292712585317 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 3 1 4 1875 0 1 1 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 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 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 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -2873.952400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 2956.338750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -3812.961830 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 7 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 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1802.52 K Uncertainty = 178.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1802.2196950292659 179.52185463267440 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 3 1 4 1875 0 4 4 2000 0 1 1 current fit 1 1802.2196950292659 179.52185463267440 possibilities: current fit 1 1802.1574435531236 178.59962768659304 possibilities: 500.00000000000000 2 0 2 1 1801.6953310102499 175.83100071214250 1000.0000000000000 2 0 2 1 1790.7644733877232 145.33581401252604 1000.0000000000000 2 0 2 1 1790.3621978074846 145.98731906323485 1500.0000000000000 8 0 8 1 1768.7765083281004 74.275580991653243 1500.0000000000000 7 1 8 1 1716.3281253675518 4955.2414797006559 1625.0000000000000 6 2 8 1 1833.4159270790788 259.76549456594535 1625.0000000000000 7 1 8 1 1780.2084274451211 72.921061107638451 1750.0000000000000 6 2 8 1 1946.2571260732386 457.62370203643826 1750.0000000000000 3 5 8 1 1703.9540305495184 51.380906770361278 1875.0000000000000 0 8 8 1 1733.1549435568861 46.636202165919144 1875.0000000000000 3 5 8 1 1802.6677372920001 6145.4588492563162 2000.0000000000000 0 2 2 1 1759.1505100832369 75.557031890267268 750.00000000000000 4 0 4 1 1788.8573651021104 142.69871301805767 1250.0000000000000 4 0 4 1 1771.0725763402975 91.828011418370394 1562.5000000000000 3 1 4 1 1719.4315050335351 4149.2968022604637 1687.5000000000000 3 1 4 1 1809.5134040006712 167.54138860235921 1812.5000000000000 1 3 4 1 1749.4966474866867 62.989126632584174 1937.5000000000000 0 4 4 1 1739.6944200099438 48.983003668743983 === 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: 2 MD duplicate(s) at 2000.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 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 2000, 2000, 2 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 1604.494600 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 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 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1759.76 K Uncertainty = 75.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1759.5967784706997 74.854147166986479 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 3 1 4 1875 0 4 4 2000 0 2 2 current fit 1 1759.5967784706997 74.854147166986479 possibilities: current fit 1 1759.3327970715659 75.046480390953818 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 -6.565279 0.130543 1013.652049 10.957039 -1073.856632 -0.00000052 down 1.340e-08 P1 (1) 1500/1 -6.499992 0.193752 1504.459130 10.987470 30607.983050 -0.00001473 down 1.240e-08 P1 (1) 1500/2 -6.448531 0.195650 1519.197610 11.571945 17099.849910 -0.00000746 down 4.910e-08 P1 (1) 1500/3 -6.477609 0.194177 1507.759170 11.124486 24936.645650 -0.00001214 down 1.290e-07 P1 (1) 1500/4 -6.439834 0.193332 1501.200055 11.587777 15435.525060 -0.00000550 down 2.660e-07 P1 (1) 1625/1 -6.414065 0.209740 1628.608660 11.739206 9645.092908 -0.00000557 down 1.830e-07 P1 (1) 1625/2 -6.418629 0.212629 1651.042250 11.728485 -3419.143129 -0.00000574 down 3.700e-06 P1 (1) 1625/3 -6.408575 0.209482 1626.603515 11.825183 4874.380519 -0.00000630 down 1.580e-07 P1 (1) 1625/4 -6.412148 0.207659 1612.449655 11.785271 6003.229212 -0.00000561 down 4.010e-08 P1 (1) 1750/1 -6.286845 0.224211 1740.969040 12.820234 -3529.907595 -0.00000094 down 1.180e-05 P1 (1) 1750/2 -6.376039 0.227513 1766.608205 12.036603 1781.509745 -0.00001069 down 6.990e-07 P1 (1) 1750/3 -6.436644 0.230103 1786.719485 11.509051 -1639.842624 -0.00001826 down 1.590e-08 P1 (1) 1750/4 -6.378850 0.225915 1754.206180 12.012575 1922.975102 -0.00000970 down 2.830e-06 P1 (1) 1875/1 -6.214293 0.237478 1843.987920 13.340172 13435.161768 0.00000879 up 3.020e-05 P1 (1) 1875/2 -6.217160 0.239666 1860.981935 13.175405 20992.345705 0.00000867 up 2.580e-05 P1 (1) 1875/3 -6.227031 0.238232 1849.841190 13.216314 9560.731605 0.00000691 up 2.990e-05 P1 (1) 1875/4 -6.192485 0.237930 1847.499145 13.735161 16493.042560 0.00000955 up 4.140e-05 P1 (1) 2000/1 -6.162033 0.257717 2001.140330 14.237421 9617.390037 0.00000434 up 4.950e-05 P1 (1) 2000/2 -6.169530 0.258897 2010.303075 14.081958 10247.353107 0.00000495 up 5.250e-05 P1 (1) 500/1 -6.629906 0.064524 501.023726 10.707159 991.288838 0.00000015 up 6.700e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 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 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1759.44 K Uncertainty = 75.40 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 52 Total wall time = 16:41:09 Total seconds = 60069 Total GPU hours = 16.69 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 1759.443972898492 STD_LMP = 75.39887107129255 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.43475993 PBE_energy_eV_per_atom = -6.73308558 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.25335613 PBE_energy_eV_per_atom = -6.70349708 DH_LMP_raw_PBE = 0.18140380 eV/atom DH_LMP_PBE = 0.12511406 eV/atom DH_PBE = -0.02670125 eV/atom Cp_solid_PBE = 1.87632466e-04 eV/atom/K Cp_liquid_PBE = 6.71653309e-04 eV/atom/K Cp_avg_PBE = 2.81448699e-04 eV/atom/K DeltaT_PBE = 200.00 K DH_raw_PBE = 0.02958849 eV/atom MT_PBE = -375.49214975 K