======================================================================================================= 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: 6.4391363200000002 4.5531590800000004 -8.3646815399999994 -6.4391383199999996 9.1063181600000007 0.0000000000000000 6.4391363200000002 4.5531590800000004 8.3646856199999995 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.496 11.153 11.496 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.1766784169637342E-002 -5.1766771544627332E-002 5.1766758919617316E-002 3.6604638427203948E-002 7.3209236261113086E-002 3.6604620572746341E-002 -5.9775124213365650E-002 0.0000000000000000 5.9775124213365650E-002 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps ['Pt'] elements: ['Pt'] counts: [96] 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 = -15090.150770 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 12546.128730 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -1639.890270 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 54682.688300 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -2644.649321 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0074999999999998 ============================== Iteration 1 Current scale = 1.0074999999999998 Pressure = 53233.184400 New scale = 1.0174999999999998 ============================== Iteration 2 Current scale = 1.0174999999999998 Pressure = 7804.044860 New scale = 1.0274999999999999 ============================== Iteration 3 Current scale = 1.0274999999999999 Pressure = -27934.531480 Step reduced to 0.005 New scale = 1.0225 ============================== Iteration 4 Current scale = 1.0225 Pressure = -12585.436840 New scale = 1.0175 ============================== Iteration 5 Current scale = 1.0175 Pressure = 7804.044860 Step reduced to 0.0025 New scale = 1.02 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 = 43034.929340 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 4049.022748 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/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 = 7241.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7252.3356571632348 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -16237.931423 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -247.968490 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/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 = 7294.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7280.8684067300019 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -12410.649830 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 9173.942740 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -1798.874230 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 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 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1538.83 K Uncertainty = 7289.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1538.8273520000000 7286.5755440036955 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 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 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 = 1933.625154 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 = -5503.077502 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 18841.067640 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = 7291.098510 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = -5503.077502 Step reduced to 0.00125 New scale = 1.01875 ============================== Iteration 5 Current scale = 1.01875 Pressure = 911.532666 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.01875 ============================== Iteration 1 Current scale = 1.01875 Pressure = 8038.811750 New scale = 1.02875 ============================== Iteration 2 Current scale = 1.02875 Pressure = -26631.926000 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 3 Current scale = 1.0237500000000002 Pressure = -10224.328210 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = 8038.811740 Step reduced to 0.0025 New scale = 1.0212500000000002 ============================== Iteration 5 Current scale = 1.0212500000000002 Pressure = -1374.779320 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 3099.959950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -6144.019995 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 15708.865930 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 4711.343940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 2672.855740 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/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 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1482.77 K Uncertainty = 135.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1483.1905133921380 134.52611749777731 500 1 0 1 1000 1 0 1 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0074999999999998 ============================== Iteration 1 Current scale = 1.0074999999999998 Pressure = 22328.106030 New scale = 1.0174999999999998 ============================== Iteration 2 Current scale = 1.0174999999999998 Pressure = -25050.890200 Step reduced to 0.005 New scale = 1.0125 ============================== Iteration 3 Current scale = 1.0125 Pressure = -2655.863801 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/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 1250 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1508.34 K Uncertainty = 72.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1508.1307295343422 73.311457066318468 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 14706.683800 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = -29996.463900 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = -9477.477810 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = 14706.683800 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 5 Current scale = 1.0150000000000001 Pressure = 1887.817413 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1519.00 K Uncertainty = 47.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1518.9417577624708 47.831633915303271 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 4712.624128 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 13138.626580 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -20251.047700 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = -2893.084500 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps ['Pt'] elements: ['Pt'] counts: [96] 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/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 2 | 0 | 2 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1522.21 K Uncertainty = 39.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1522.1044635143480 39.316864336800492 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 2 0 2 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -2893.084490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -11324.930828 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = 8893.700803 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = -2364.967443 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1524.08 K Uncertainty = 33.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1524.1911043034590 33.932225422666143 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 current fit 1 1524.1911043034590 33.932225422666143 possibilities: current fit 0 1524.1911043034590 33.932225422666143 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 -5.910164 0.129900 1010.210114 16.306127 -9781.101886 0.00000236 up 1.850e-08 1250/1 -5.870647 0.159200 1238.075770 16.432899 -4639.642116 0.00000004 up 4.090e-08 1375/1 -5.851920 0.173727 1351.049775 16.467560 1577.511634 -0.00000201 down 6.120e-08 1375/2 -5.852098 0.175075 1361.526775 16.431712 6434.875614 -0.00000578 down 1.180e-07 1375/3 -5.855523 0.177264 1378.551740 16.459105 731.908385 -0.00000781 down 3.490e-07 1375/4 -5.860386 0.174250 1355.118055 16.297838 21078.314950 -0.00001249 down 6.710e-08 1500/1 -5.797068 0.195547 1520.736805 16.835149 -16603.627665 -0.00001332 down 7.090e-07 1500/2 -5.829901 0.197828 1538.476840 16.546252 4173.965775 -0.00001874 down 1.170e-07 1500/3 -5.827283 0.191763 1491.311140 16.536795 6795.412297 -0.00001155 down 3.370e-07 1500/4 -5.727233 0.193463 1504.529935 17.112872 695.199560 -0.00000258 down 4.820e-06 1625/1 -5.653260 0.207097 1610.563300 17.462409 10351.781259 0.00000496 up 7.930e-06 1625/2 -5.602359 0.205868 1601.000285 17.937930 -4914.293432 0.00000895 up 3.270e-05 1625/3 -5.630187 0.204838 1592.993395 17.572676 14627.645935 0.00001364 up 2.390e-05 1625/4 -5.692034 0.207249 1611.742345 17.237920 10304.679425 0.00000149 up 1.320e-05 1750/1 -5.581776 0.224099 1742.783865 18.160609 -12576.623472 0.00000880 up 2.860e-05 2000/1 -5.533851 0.256687 1996.210965 18.466259 -14948.177300 0.00000484 up 6.060e-05 500/1 -5.986111 0.063955 497.369430 15.960949 -636.106777 0.00000000 up 2.040e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1524.23 K Uncertainty = 33.89 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/cost_table.out Collected 63 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 63 Total wall time = 38:43:24 Total seconds = 139404 Total GPU hours = 38.72 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1524.2282741514841 STD_LMP = 33.888278304286025 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.83332158 PBE_energy_eV_per_atom = -5.90619172 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.65806750 PBE_energy_eV_per_atom = -5.72989568 DH_LMP_raw_PBE = 0.17525408 eV/atom DH_LMP_PBE = 0.13281581 eV/atom DH_PBE = 0.13385778 eV/atom Cp_solid_PBE = 1.65037708e-04 eV/atom/K Cp_liquid_PBE = 3.93081042e-04 eV/atom/K Cp_avg_PBE = 2.47556563e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.17629605 eV/atom MT_PBE = 1536.18618935 K