======================================================================================================= 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: -9.9442599999999999E-003 0.0000000000000000 12.301408450000000 7.2888442299999996 3.9935881600000003 -2.3267465700000001 -7.2888442299999996 11.980762520000001 2.3267465700000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.301 8.631 14.215 95.001 80.556 105.680 In UNIT-cell, number of atoms: 39 12 total: 51 Inverse Matrix is: 2.5956591345838050E-002 0.10292352737488833 -3.4307848070908087E-002 0.0000000000000000 6.2600353531239744E-002 6.2600353531239744E-002 8.1312487359368732E-002 8.3201717957182941E-005 -2.7733910522872560E-005 In SUPER-cell, number of atoms: 78 24 total: 102 POSCAR_STRCT atoms = 102 Accepted radius = 11 with 102 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps ['Al', 'Fe'] elements: ['Al', 'Fe'] counts: [78, 24] 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 = 3056.054290 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 = 27810.183700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3065.589513 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 = 28245.058800 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 951.388183 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 = 34333.177100 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 14931.813240 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = -5644.071999 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = 1844.585037 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/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 = 7246.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7262.0539035749443 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -6924.033100 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 2421.776279 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/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 = 6967.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6962.5932561285854 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 3001.034961 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/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 = 6986.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6991.6936855069898 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -1282.673469 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 1684.508715 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 1373.756927 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 6656.053300 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -9640.470940 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -1315.085541 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -2915.029798 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -4586.775840 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1757.41 K Uncertainty = 136.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1757.3245645902971 134.93085032884960 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 3 1 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2342.537450 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/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 0 | 1 | 1 1750 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1724.40 K Uncertainty = 6973.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1724.4009720000001 6991.3490642466295 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 3 1 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 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3667.914293 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 7316.819229 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -14572.919580 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -4268.041313 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -7059.090786 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 4124.892420 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2414.761069 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2216.767481 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -6680.990210 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 3819.739190 Converged! Now running full trajectory... Completed! ============================== 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/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/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 = 1802.16 K Uncertainty = 178.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1801.2054895598096 177.06310738255709 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 1801.2054895598096 177.06310738255709 possibilities: current fit 1 1801.9700702934661 178.23543165008516 possibilities: 500.00000000000000 2 0 2 1 1800.3480429862448 173.78121295843982 1000.0000000000000 2 0 2 1 1790.3691675203929 146.30378836520015 1000.0000000000000 2 0 2 1 1788.9693851023569 144.08477528138727 1500.0000000000000 8 0 8 1 1769.0841337350994 74.307578333812316 1500.0000000000000 7 1 8 1 1716.3281253675518 4950.6364161926804 1625.0000000000000 6 2 8 1 1833.0672839046329 257.37282218157338 1625.0000000000000 7 1 8 1 1780.2447719940531 73.291747407153991 1750.0000000000000 6 2 8 1 1944.5513528802489 455.32277834819274 1750.0000000000000 3 5 8 1 1704.3517075519658 51.596377755814402 1875.0000000000000 0 8 8 1 1732.9172031513310 46.638550538770822 1875.0000000000000 3 5 8 1 1802.6677372920001 6150.5938318801000 2000.0000000000000 0 2 2 1 1759.2658847367161 74.788806201135543 750.00000000000000 4 0 4 1 1787.7057816994175 139.38739205487894 1250.0000000000000 4 0 4 1 1771.2844444598791 92.363139329638599 1562.5000000000000 3 1 4 1 1719.4315050335351 4144.5669409896855 1687.5000000000000 3 1 4 1 1809.4965780448786 168.50037783268036 1812.5000000000000 1 3 4 1 1749.2675775879829 63.561999508102147 1937.5000000000000 0 4 4 1 1739.6782028358487 48.788332338501583 === 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 8773.415800 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -3628.461963 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps ['Al', 'Fe'] elements: ['Al', 'Fe'] counts: [78, 24] 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/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/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 = 1802.04 K Uncertainty = 179.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1802.5556172551674 179.98125036681927 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 1802.5556172551674 179.98125036681927 possibilities: current fit 1 1802.3106337537058 178.87896674927171 possibilities: 500.00000000000000 2 0 2 1 1800.6086480379083 174.71154499506724 1000.0000000000000 2 0 2 1 1789.8259234658638 144.62350426612934 1000.0000000000000 2 0 2 1 1789.9606458585843 145.20130622534333 1500.0000000000000 8 0 8 1 1768.8338712789518 73.807138204733306 1500.0000000000000 7 1 8 1 1716.3281253675518 4963.7322746599630 1625.0000000000000 6 2 8 1 1832.8717870571088 257.10387563880829 1625.0000000000000 7 1 8 1 1779.7176866727561 72.839312428716951 1750.0000000000000 6 2 8 1 1945.6923985515646 457.92080208565108 1750.0000000000000 3 5 8 1 1704.0317419971484 51.702711891066635 1875.0000000000000 0 8 8 1 1733.1518720139718 46.478642280136498 1875.0000000000000 3 5 8 1 1802.6677372920001 6134.4261170492946 2000.0000000000000 0 2 2 1 1759.4356028238265 75.817800489155402 750.00000000000000 4 0 4 1 1788.2179745901469 140.13313410012722 1250.0000000000000 4 0 4 1 1771.3225333015278 91.624825007339979 1562.5000000000000 3 1 4 1 1719.4315050335351 4117.0618725527247 1687.5000000000000 3 1 4 1 1809.6447343829238 169.38327867718914 1812.5000000000000 1 3 4 1 1749.5915607017228 63.033923723679315 1937.5000000000000 0 4 4 1 1739.8668507241841 49.176440448938749 === 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: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -3651.176731 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/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 = 1759.56 K Uncertainty = 75.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1759.2609688691316 74.772609258906414 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 1759.2609688691316 74.772609258906414 possibilities: current fit 1 1760.1883372892296 75.769605902188829 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 -5.062824 0.127893 994.296242 14.686917 -750.482156 0.00000070 up 5.800e-07 1500/1 -4.962589 0.193575 1504.938035 15.112346 1326.919436 0.00000060 up 5.750e-08 1500/2 -4.982635 0.191122 1485.867485 15.047294 1667.470994 -0.00000279 down 4.320e-07 1500/3 -4.967324 0.193513 1504.457920 15.019513 7152.980325 -0.00000218 down 4.040e-07 1500/4 -4.973725 0.193461 1504.055485 15.084281 721.562796 -0.00000315 down 8.150e-07 1625/1 -4.908275 0.209652 1629.928050 15.416841 1900.632149 -0.00000161 down 6.250e-06 1625/2 -4.906900 0.210217 1634.320665 15.435819 1796.403180 -0.00000262 down 1.400e-08 1625/3 -4.900965 0.207511 1613.280270 15.438921 2516.884376 -0.00000241 down 1.240e-07 1625/4 -4.881996 0.209138 1625.930920 15.646520 -882.058327 0.00000197 up 1.080e-07 1750/1 -4.911307 0.225189 1750.722950 15.382920 2791.428996 -0.00000472 down 1.620e-06 1750/2 -4.887241 0.224336 1744.088280 15.530605 692.161605 -0.00000059 down 1.070e-06 1750/3 -4.861577 0.227059 1765.260745 15.712314 -2225.245219 -0.00000200 down 2.990e-06 1750/4 -4.864100 0.228993 1780.297440 15.734303 -3642.704187 -0.00000081 down 3.400e-06 1875/1 -4.770789 0.242702 1886.875825 16.253557 -1225.131228 0.00000561 up 1.560e-05 1875/2 -4.746328 0.238907 1857.370035 16.429027 -1221.997410 0.00000457 up 1.970e-05 1875/3 -4.695742 0.237489 1846.347970 16.464889 10939.097795 0.00001451 up 4.070e-05 1875/4 -4.684544 0.237066 1843.059925 16.699313 5180.710640 0.00001176 up 4.940e-05 2000/1 -4.732118 0.252808 1965.441390 16.333052 5515.588400 0.00001269 up 2.800e-05 2000/2 -4.652232 0.257476 2001.729780 16.809494 13114.210245 0.00001436 up 6.220e-05 500/1 -5.133150 0.064703 503.030523 14.334274 -384.595626 -0.00000025 down 1.140e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/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 = 1759.46 K Uncertainty = 74.86 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/371def9e-8d11-4b62-bb24-5ec129fe44ee/Al39Fe12/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 = 36:26:11 Total seconds = 131171 Total GPU hours = 36.44 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 1759.4552318209767 STD_LMP = 74.85961325716103 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.92421158 PBE_energy_eV_per_atom = -4.88863990 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.77686659 PBE_energy_eV_per_atom = -4.74156887 DH_LMP_raw_PBE = 0.14734499 eV/atom DH_LMP_PBE = 0.08656174 eV/atom DH_PBE = 0.08628778 eV/atom Cp_solid_PBE = 2.02610821e-04 eV/atom/K Cp_liquid_PBE = 6.68209118e-04 eV/atom/K Cp_avg_PBE = 3.03916231e-04 eV/atom/K DeltaT_PBE = 200.00 K DH_raw_PBE = 0.14707103 eV/atom MT_PBE = 1753.88666066 K