======================================================================================================= 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: 8.3784890399999998 -1.0000000000000000E-008 5.9244850700000011 -4.1892450200000004 7.2559854300000000 5.9244850700000011 -4.1892440199999994 -7.2559854399999999 5.9244890999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.262 10.262 10.262 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 24 total: 40 Inverse Matrix is: 7.9568850548681597E-002 -3.9784411715692580E-002 -3.9784411770522395E-002 2.1107500358205061E-008 6.8908640729525406E-002 -6.8908614963463788E-002 5.6263667443502141E-002 5.6263667521043177E-002 5.6263667365961098E-002 In SUPER-cell, number of atoms: 32 48 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps ['Lu', 'O'] elements: ['Lu', 'O'] counts: [32, 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 = 10457.429800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -24955.635900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8002.541440 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 10457.429210 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 847.245077 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 24413.852900 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -15882.590200 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 3330.914232 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 28842.921400 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -8327.139080 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 9202.687570 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 4 Current scale = 1.0150000000000003 Pressure = 702.015278 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 38050.156300 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -2624.199850 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/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 = 6624.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6633.9916857002554 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 46619.626600 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 15542.328210 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = 3136.214170 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9763.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9731.2742730871960 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 17703.764510 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 11285.576497 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = -13113.450947 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 4 Current scale = 1.0600000000000005 Pressure = -2078.839230 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14279.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14256.772920596537 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -16540.297610 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -11883.801020 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = 2025.243700 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13779.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13764.279909825740 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 4902.578330 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 = -1906.293950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 5909.080870 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -8478.037150 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = 1709.745520 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 386.729640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -4181.880378 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -4053.974340 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 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 2800 | 1 | 0 | 1 3200 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3195.61 K Uncertainty = 3305.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3195.6052413790003 3296.7450062395092 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 2 2 4 3600 0 4 4 === Find next job to run === 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -5169.089220 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 5020.339990 Step reduced to 0.0025 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = 8943.306574 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = -17407.669830 Step reduced to 0.00125 New scale = 1.0437500000000004 ============================== Iteration 5 Current scale = 1.0437500000000004 Pressure = -477.902420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = -9321.593040 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = 2923.019179 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = 19316.845260 New scale = 1.0487500000000005 ============================== Iteration 2 Current scale = 1.0487500000000005 Pressure = -11781.687020 Step reduced to 0.005 New scale = 1.0437500000000006 ============================== Iteration 3 Current scale = 1.0437500000000006 Pressure = -660.441290 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/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 2800 | 4 | 0 | 4 3200 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3209.60 K Uncertainty = 149.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3208.9862316320364 150.05300386373401 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 2 4 3600 0 4 4 current fit 1 3208.9862316320364 150.05300386373401 possibilities: current fit 0 3208.9862316320364 150.05300386373401 possibilities: === Find next job to run === 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -3377.460360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -3645.579830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 2147.121472 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 5076.897320 New scale = 1.0650000000000008 ============================== Iteration 2 Current scale = 1.0650000000000008 Pressure = -11471.681040 Step reduced to 0.005 New scale = 1.060000000000001 ============================== Iteration 3 Current scale = 1.060000000000001 Pressure = -7257.718610 New scale = 1.055000000000001 ============================== Iteration 4 Current scale = 1.055000000000001 Pressure = -4351.967820 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -8594.510250 Step reduced to 0.005 New scale = 1.050000000000001 ============================== Iteration 2 Current scale = 1.050000000000001 Pressure = -5199.347115 New scale = 1.045000000000001 ============================== Iteration 3 Current scale = 1.045000000000001 Pressure = 13394.405410 Step reduced to 0.0025 New scale = 1.047500000000001 ============================== Iteration 4 Current scale = 1.047500000000001 Pressure = 815.702897 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 1660.854301 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 4651.261960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 926.731240 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 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 | 4 | 0 | 4 3200 | 4 | 4 | 8 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3181.70 K Uncertainty = 63.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3181.7868697560466 63.350664254193184 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 4 4 8 3400 0 4 4 3600 0 4 4 current fit 1 3181.7868697560466 63.350664254193184 possibilities: current fit 0 3181.7868697560466 63.350664254193184 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 -8.359400 0.130599 1016.713567 14.306145 -1384.915855 -0.00000034 down 1.400e-08 1500/1 -8.283384 0.190825 1485.568410 14.514482 2784.813276 -0.00000034 down 1.410e-10 2000/1 -8.209319 0.256943 2000.299385 14.683205 9841.614788 -0.00000184 down 5.970e-08 2800/1 -7.953011 0.360863 2809.318475 15.687702 2010.796313 -0.00000483 down 1.460e-07 2800/2 -7.935319 0.360523 2806.667045 15.860427 -905.839944 -0.00000145 down 6.180e-07 2800/3 -7.981585 0.360753 2808.455760 15.838261 -12043.084670 -0.00001348 down 4.680e-07 2800/4 -7.968867 0.360023 2802.774595 15.613420 5013.265176 -0.00000156 down 6.260e-08 3200/1 -7.788974 0.410516 3195.864465 16.499962 -3297.843223 -0.00000526 down 1.620e-07 3200/2 -7.787542 0.415192 3232.264475 16.531306 -8063.874992 -0.00000021 down 2.130e-06 3200/3 -7.781290 0.415875 3237.583860 16.393427 1548.145614 0.00000555 up 4.200e-06 3200/4 -7.698977 0.406534 3164.863470 16.925180 8642.526265 0.00000566 up 2.050e-05 3200/5 -7.720137 0.399299 3108.539150 16.587468 11295.283565 0.00000945 up 9.520e-06 3200/6 -7.812269 0.417485 3250.120945 16.286805 1.135143 0.00000646 up 5.870e-07 3200/7 -7.747881 0.404161 3146.387215 16.583931 4676.057235 0.00000733 up 2.990e-06 3200/8 -7.723668 0.409897 3191.043255 16.411372 6948.923355 0.00001272 up 1.830e-05 3400/1 -7.654456 0.429839 3346.292100 16.779680 7990.417250 0.00001448 up 4.360e-05 3400/2 -7.650877 0.438690 3415.200170 17.077813 7665.101150 0.00000745 up 5.960e-05 3400/3 -7.661847 0.438547 3414.087260 16.895056 10678.128420 0.00000496 up 5.660e-05 3400/4 -7.653886 0.436497 3398.123995 16.927556 8326.347670 0.00000742 up 2.600e-05 3600/1 -7.621683 0.460411 3584.297340 17.190819 3599.481600 0.00000303 up 5.030e-05 3600/2 -7.617443 0.464397 3615.328445 17.169093 10906.610511 0.00000362 up 3.900e-05 3600/3 -7.619009 0.455302 3544.525225 17.300966 13929.990642 0.00000049 up 8.780e-05 3600/4 -7.615885 0.462749 3602.501420 17.175252 9081.239997 0.00000183 up 4.510e-05 500/1 -8.427242 0.064762 504.173395 14.105720 -1349.180561 -0.00000013 down 8.380e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 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 | 4 | 0 | 4 3200 | 4 | 4 | 8 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3181.93 K Uncertainty = 62.97 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/cost_table.out Collected 80 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 80 Total wall time = 13:27:56 Total seconds = 48476 Total GPU hours = 13.47 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3181.934926662563 STD_LMP = 62.97424969620576 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.78626922 PBE_energy_eV_per_atom = -7.63675609 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.72636750 PBE_energy_eV_per_atom = -7.57691704 DH_LMP_raw_PBE = 0.05990172 eV/atom DH_LMP_PBE = 0.05990172 eV/atom DH_PBE = 0.05983905 eV/atom Cp_solid_PBE = 2.34302684e-04 eV/atom/K Cp_liquid_PBE = 2.33410547e-04 eV/atom/K Cp_avg_PBE = 2.33856616e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.05983905 eV/atom MT_PBE = 3178.60598502 K