======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.807019120000000 0.0000000000000000 10.807019120000000 0.0000000000000000 10.807019120000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.807 10.807 10.807 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 14 total: 22 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.2532454037149894E-002 0.0000000000000000 9.2532454037149894E-002 -0.0000000000000000 -9.2532454037149894E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 56 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps ['La', 'Zr', 'O'] elements: ['La', 'Zr', 'O'] counts: [16, 16, 56] solid atom IDs: 1:88 liquid atom IDs: 89:176 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 = 12971.435910 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -22602.847500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6189.862625 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 12888.200160 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 4231.534720 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 = 27370.430300 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -8341.076170 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 8065.203720 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = 367.809957 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 18240.367040 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -6777.752280 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 8892.064936 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 2594.249140 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 39738.290130 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 8852.674100 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = 513.112900 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/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 = 6608.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.7973159093190 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 24896.982800 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 11220.709620 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = 2130.387980 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10811.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10797.972472098945 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -86.048020 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10414.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10420.015102094154 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 15439.650840 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 4275.859500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -544.282230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -13140.243460 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 7134.972730 Step reduced to 0.0025 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = 4327.366150 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -4085.631719 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 6200.705200 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = -7955.064460 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 3 Current scale = 1.0625000000000004 Pressure = 110.507029 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -6721.359160 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = 1619.605560 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/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 2000 | 1 | 0 | 1 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2402.54 K Uncertainty = 9552.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2402.5363368000003 9528.8763537094292 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 2 2 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 6044.134853 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -19496.368300 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -6234.476730 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = 7329.475780 Step reduced to 0.0025 New scale = 1.0400000000000005 ============================== Iteration 5 Current scale = 1.0400000000000005 Pressure = 2143.418390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -1163.338656 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 243.241903 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2411.28 K Uncertainty = 151.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2411.5082358868422 151.79620635408855 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 4 4 current fit 1 2411.5082358868422 151.79620635408855 possibilities: current fit 0 2411.5082358868422 151.79620635408855 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 9773.300001 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 7059.009110 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = -16579.670084 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 4 Current scale = 1.0600000000000005 Pressure = -5849.621580 New scale = 1.0550000000000006 ============================== Iteration 5 Current scale = 1.0550000000000006 Pressure = -7758.094918 New scale = 1.0500000000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 3892.951600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 681.002460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 2576.602400 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 7309.852340 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -4710.200010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -9768.756782 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -17791.032917 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 1300.962008 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 6123.869500 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -5005.096970 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -9589.156740 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = -1448.195010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 8286.323580 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = -5405.787792 Step reduced to 0.005 New scale = 1.050000000000001 ============================== Iteration 3 Current scale = 1.050000000000001 Pressure = -1826.250690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 6 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2310.76 K Uncertainty = 86.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2310.5826805178917 86.642850248264992 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 6 8 2600 0 4 4 2800 0 4 4 current fit 1 2310.5826805178917 86.642850248264992 possibilities: current fit 0 2310.5826805178917 86.642850248264992 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 -9.351725 0.129682 1008.994253 15.300199 -840.120092 -0.00000030 down 6.470e-09 P1 (1) 1500/1 -9.284012 0.193576 1506.128230 15.471567 7524.176170 -0.00000126 down 1.590e-07 P1 (1) 2000/1 -9.181933 0.259400 2018.275220 15.896713 2972.154131 -0.00001008 down 6.830e-08 P1 (1) 2000/2 -9.098812 0.256809 1998.112370 16.564339 7688.586100 -0.00000117 down 1.410e-09 P1 (1) 2000/3 -9.165126 0.263173 2047.630575 16.021875 -3084.764990 -0.00001048 down 3.710e-07 P1 (1) 2000/4 -9.084033 0.259372 2018.057590 17.131978 -3715.034550 0.00000114 up 2.640e-06 P1 (1) 2400/1 -9.022436 0.309997 2411.944850 16.995949 5714.187669 0.00000775 up 6.640e-07 P1 (1) 2400/2 -8.937647 0.302388 2352.741645 18.119144 8848.128081 0.00000865 up 1.830e-05 P1 (1) 2400/3 -8.992398 0.303965 2365.010510 17.613539 -1708.453930 0.00000093 up 2.820e-06 P1 (1) 2400/4 -8.960594 0.308417 2399.648900 18.281797 12866.006739 0.00000235 up 2.040e-05 P1 (1) 2400/5 -8.945613 0.306736 2386.572590 18.420387 3235.202740 0.00000206 up 1.150e-05 P1 (1) 2400/6 -8.968491 0.308470 2400.066135 17.622918 8183.740887 0.00000567 up 9.000e-06 P1 (1) 2400/7 -8.958970 0.304860 2371.978780 17.826533 9092.989028 0.00000965 up 6.440e-06 P1 (1) 2400/8 -8.948128 0.306832 2387.322175 18.096200 6266.553110 0.00000389 up 2.040e-05 P1 (1) 2600/1 -8.924406 0.334137 2599.770860 18.100674 5290.415016 0.00000450 up 5.470e-05 P1 (1) 2600/2 -8.921753 0.333782 2597.009505 18.406175 8677.466520 0.00000218 up 2.240e-05 P1 (1) 2600/3 -8.937733 0.335478 2610.202510 17.719832 10736.815845 0.00000770 up 1.360e-05 P1 (1) 2600/4 -8.903858 0.328265 2554.079905 18.675295 3964.571885 0.00000805 up 4.900e-05 P1 (1) 2800/1 -8.870859 0.359064 2793.714440 18.635033 8980.229113 0.00000428 up 1.200e-05 P1 (1) 2800/2 -8.873177 0.359349 2795.928050 18.621698 9331.090575 0.00000152 up 3.690e-05 P1 (1) 2800/3 -8.865504 0.361232 2810.579160 18.779156 6214.619571 0.00000429 up 3.430e-05 P1 (1) 2800/4 -8.865497 0.357535 2781.820795 18.724035 7824.460524 0.00000707 up 2.840e-05 P1 (1) 500/1 -9.416409 0.063813 496.500420 15.038847 -2354.052088 0.00000006 up 2.000e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 6 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2310.95 K Uncertainty = 86.40 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7a285595-9984-433b-bf13-755d1007080f/La4Zr4O14/Dir_lammps/cost_table.out Collected 82 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 82 Total wall time = 7:57:10 Total seconds = 28630 Total GPU hours = 7.95 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 2310.951593009503 STD_LMP = 86.40218331031566 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.09008286 PBE_energy_eV_per_atom = -8.66086448 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.92671023 PBE_energy_eV_per_atom = -8.47698038 DH_LMP_raw_PBE = 0.16337263 eV/atom DH_LMP_PBE = 0.09463169 eV/atom DH_PBE = 0.11514316 eV/atom Cp_solid_PBE = 2.17495340e-04 eV/atom/K Cp_liquid_PBE = 1.79087003e-04 eV/atom/K Cp_avg_PBE = 1.98291171e-04 eV/atom/K DeltaT_PBE = 346.67 K DH_raw_PBE = 0.18388410 eV/atom MT_PBE = 2811.85154045 K