======================================================================================================= 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 -10.797829260000000 -6.2341274700000007 8.8163902800000002 0.0000000000000000 8.3121739800000007 5.8775935199999996 -2.0400000000364571E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.798 10.798 10.180 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -1.5152625779434516E-008 -5.3469106537282457E-002 8.0203659805923699E-002 -1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002 -9.2611206930678938E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 36 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [36, 72] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = 35131.254000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -8613.378921 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 11374.673370 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -508.704530 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 35194.118500 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -8730.394084 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 12355.018590 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -574.651273 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 36227.128450 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -4246.638958 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 30978.793600 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -924.974780 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/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 = 6621.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.9942214004741 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 62738.839700 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 36329.225800 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = 18876.620300 New scale = 1.0650000000000002 ============================== Iteration 4 Current scale = 1.0650000000000002 Pressure = 5496.059300 New scale = 1.0750000000000002 ============================== Iteration 5 Current scale = 1.0750000000000002 Pressure = 9517.196070 New scale = 1.0850000000000002 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/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 = 10815.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10816.395828255145 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 44018.013800 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 18684.468800 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = -10818.004880 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 4 Current scale = 1.0500000000000003 Pressure = -295.029596 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/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 = 10436.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10424.248186064449 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: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -4334.452570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -553.053418 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 18237.776410 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -1562.952300 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: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -5710.518780 Step reduced to 0.005 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = -9677.227100 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = -2442.366902 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0750000000000004 ============================== Iteration 1 Current scale = 1.0750000000000004 Pressure = 6954.328030 New scale = 1.0850000000000004 ============================== Iteration 2 Current scale = 1.0850000000000004 Pressure = -16931.549990 Step reduced to 0.005 New scale = 1.0800000000000005 ============================== Iteration 3 Current scale = 1.0800000000000005 Pressure = -13815.469184 New scale = 1.0750000000000006 ============================== Iteration 4 Current scale = 1.0750000000000006 Pressure = -1715.906240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = -27705.675366 Step reduced to 0.005 New scale = 1.0700000000000007 ============================== Iteration 2 Current scale = 1.0700000000000007 Pressure = 4641.437200 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 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 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.39 K Uncertainty = 8706.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8700.2049018625985 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -8336.914170 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 9887.205520 Step reduced to 0.0025 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 35053.511300 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = -5334.651563 Step reduced to 0.00125 New scale = 1.0337500000000002 ============================== Iteration 5 Current scale = 1.0337500000000002 Pressure = -3283.815196 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = 18400.199550 New scale = 1.0437500000000002 ============================== Iteration 2 Current scale = 1.0437500000000002 Pressure = 442.662356 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0437500000000002 ============================== Iteration 1 Current scale = 1.0437500000000002 Pressure = -27453.116540 Step reduced to 0.005 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -5680.492390 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -3529.821696 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 /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 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 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2501.79 K Uncertainty = 177.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2501.7759021498687 177.81324196601346 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2501.7759021498687 177.81324196601346 possibilities: current fit 0 2501.7759021498687 177.81324196601346 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: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -5987.999840 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 17787.638100 Step reduced to 0.0025 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -59.064822 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 7072.052550 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = -17730.703550 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 3 Current scale = 1.0625000000000004 Pressure = 6577.595200 Step reduced to 0.0025 New scale = 1.0650000000000004 ============================== Iteration 4 Current scale = 1.0650000000000004 Pressure = -7041.604686 Step reduced to 0.00125 New scale = 1.0637500000000004 ============================== Iteration 5 Current scale = 1.0637500000000004 Pressure = -1103.823474 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = -11389.135480 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -2153.622380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = 1590.018390 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: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 1076.688280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -13882.616659 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 16288.519400 Step reduced to 0.0025 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = 2022.567640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 2986.542202 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -197.948651 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 10 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 | 4 | 4 | 8 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2442.22 K Uncertainty = 780.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2442.2163175167998 770.38506994556906 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 4 4 8 2600 2 2 4 2800 0 4 4 current fit 1 2442.2163175167998 770.38506994556906 possibilities: current fit 1 2442.2163175167998 778.59800433458963 possibilities: 500.00000000000000 2 0 2 1 2445.8719664639998 678.42175003761042 1000.0000000000000 2 0 2 1 2566.6626283551868 457.46443804932716 1000.0000000000000 2 0 2 1 2569.2148379719524 461.58374433589580 1500.0000000000000 2 0 2 1 2527.1792973351471 342.03831488639690 1500.0000000000000 2 0 2 1 2527.2627921403146 340.94796934780959 2000.0000000000000 8 0 8 1 2478.9731622341924 134.86687974212296 2000.0000000000000 6 2 8 1 2335.9232431999999 10080.957466597849 2400.0000000000000 8 8 16 1 2424.6167218276005 520.28844094263377 2400.0000000000000 12 4 16 1 2650.4833019235925 312.49106122411962 2600.0000000000000 4 4 8 1 2482.3613495399995 8199.5169388349714 2600.0000000000000 2 6 8 1 2391.6664565333094 110.31813430085691 2800.0000000000000 0 8 8 1 2417.0930927641234 104.37135472006806 750.00000000000000 4 0 4 1 2537.3626949380127 376.43795807497662 1250.0000000000000 4 0 4 1 2487.2413075868694 224.88215387965241 1750.0000000000000 4 0 4 1 2473.0637533330100 154.26800239884315 2200.0000000000000 3 1 4 1 2424.1589987676603 816.55559348412828 2500.0000000000000 2 2 4 1 2457.4301778912004 688.87290512993411 2700.0000000000000 1 3 4 1 2452.4553458466085 184.95832768984965 === 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 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 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2238.211507 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2529.95 K Uncertainty = 345.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2527.7610411757100 342.19007900451180 500 1 0 1 1000 1 0 1 1500 2 0 2 2000 4 0 4 2400 4 4 8 2600 2 2 4 2800 0 4 4 current fit 1 2527.7610411757100 342.19007900451180 possibilities: current fit 1 2528.3596009576781 341.86543199814503 possibilities: 500.00000000000000 2 0 2 1 2526.8476410338708 341.01297472216976 1000.0000000000000 2 0 2 1 2511.2382483187575 294.80549074913728 1000.0000000000000 2 0 2 1 2512.3829823129981 293.87285185106020 1500.0000000000000 4 0 4 1 2482.7139912103730 205.01505186936515 1500.0000000000000 4 0 4 1 2485.4234253110781 207.70272044330517 2000.0000000000000 8 0 8 1 2477.6291748068379 130.79190090418587 2000.0000000000000 6 2 8 1 2338.5268592759999 10003.765825751772 2400.0000000000000 8 8 16 1 2487.4445683432809 260.52081656228836 2400.0000000000000 12 4 16 1 2629.9215162571222 258.05197537932764 2600.0000000000000 4 4 8 1 2473.8149489119996 612.06888518117717 2600.0000000000000 2 6 8 1 2393.9507901705515 105.08487771815186 2800.0000000000000 0 8 8 1 2419.1150488538988 101.48828922569351 750.00000000000000 4 0 4 1 2504.7863241727514 278.44828219893117 1250.0000000000000 4 0 4 1 2479.1994683276484 199.46286728586833 1750.0000000000000 4 0 4 1 2471.7631216123900 149.72966390522842 2200.0000000000000 3 1 4 1 2552.3587880840360 379.37566259545048 2500.0000000000000 2 2 4 1 2530.1654077637900 312.51643831945250 2700.0000000000000 1 3 4 1 2452.1486290407852 158.91059420072241 === 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 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 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -8315.420024 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 6564.356660 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 4177.526430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 5291.088760 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -31647.148510 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -17836.689142 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = -1453.270552 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2484.75 K Uncertainty = 209.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2483.8441437234796 208.74208040259933 500 1 0 1 1000 1 0 1 1500 4 0 4 2000 4 0 4 2400 4 4 8 2600 2 2 4 2800 0 4 4 current fit 1 2483.8441437234796 208.74208040259933 possibilities: current fit 1 2483.6744412414282 206.10733544834071 possibilities: 500.00000000000000 2 0 2 1 2484.4348450103571 207.33116244650455 1000.0000000000000 2 0 2 1 2482.1593129124853 201.07857836559410 1000.0000000000000 2 0 2 1 2482.2292599794259 199.68632842818198 1500.0000000000000 8 0 8 1 2469.9109561792229 157.30078325306181 1500.0000000000000 8 0 8 1 2469.2538628586872 156.09657071381613 2000.0000000000000 8 0 8 1 2474.9466449041452 123.97389095014098 2000.0000000000000 6 2 8 1 2336.8603068484003 8717.4443056760210 2400.0000000000000 8 8 16 1 2457.2649094023277 165.85585224613874 2400.0000000000000 12 4 16 1 2609.7414172480080 208.40672310698500 2600.0000000000000 4 4 8 1 2532.3316662672105 253.61656642658005 2600.0000000000000 2 6 8 1 2397.6606364265112 99.118406970047062 2800.0000000000000 0 8 8 1 2420.8820783905126 97.752787238708265 750.00000000000000 4 0 4 1 2481.0076609061630 200.14813372348175 1250.0000000000000 4 0 4 1 2471.6549446107219 171.55505070801959 1750.0000000000000 4 0 4 1 2468.5455097616782 139.85368128788980 2200.0000000000000 3 1 4 1 2495.6717450896667 226.74129953776489 2500.0000000000000 2 2 4 1 2491.1488066143365 189.05526884990917 2700.0000000000000 1 3 4 1 2452.1276902572454 137.95533092179400 === 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 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 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = 2063.332640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = 6475.360190 New scale = 1.0800000000000007 ============================== Iteration 2 Current scale = 1.0800000000000007 Pressure = -5503.103320 Step reduced to 0.005 New scale = 1.0750000000000008 ============================== Iteration 3 Current scale = 1.0750000000000008 Pressure = 197.449820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0750000000000008 ============================== Iteration 1 Current scale = 1.0750000000000008 Pressure = 3051.053440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0750000000000008 ============================== Iteration 1 Current scale = 1.0750000000000008 Pressure = -2358.715181 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 2 | 2 | 4 2800 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2420.36 K Uncertainty = 97.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2420.4066942973127 98.233682607238464 500 1 0 1 1000 1 0 1 1500 4 0 4 2000 4 0 4 2400 4 4 8 2600 2 2 4 2800 0 8 8 current fit 1 2420.4066942973127 98.233682607238464 possibilities: current fit 1 2420.2006542901522 98.794689544826468 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 -9.318309 0.128979 1002.465681 12.175823 -466.752710 -0.00000024 down 4.670e-08 1500/1 -9.245070 0.192058 1492.737650 12.400383 190.834681 -0.00000006 down 1.110e-08 1500/2 -9.243548 0.192070 1492.830365 12.362019 5269.445845 0.00000004 up 1.140e-08 1500/3 -9.244284 0.192701 1497.737295 12.411686 1219.555436 -0.00000040 down 9.390e-08 1500/4 -9.245950 0.192476 1495.985265 12.368081 3679.200486 -0.00000064 down 5.360e-09 2000/1 -9.161820 0.260605 2025.503510 12.585860 9867.448878 -0.00000510 down 7.230e-08 2000/2 -9.150499 0.258415 2008.480780 12.632586 4100.264219 -0.00000352 down 3.520e-08 2000/3 -9.175192 0.259257 2015.029100 12.481479 20452.004770 -0.00000700 down 9.410e-08 2000/4 -9.158760 0.257422 2000.764240 12.567229 9354.027985 -0.00000404 down 1.580e-07 2400/1 -9.053510 0.307287 2388.333555 12.968569 3760.804623 -0.00000610 down 1.410e-07 2400/2 -9.050419 0.307794 2392.274055 13.086170 2059.553606 -0.00000894 down 4.130e-07 2400/3 -9.065442 0.311992 2424.902740 12.974192 3030.535940 -0.00001024 down 3.910e-08 2400/4 -8.940847 0.308126 2394.857225 14.576358 125.646921 0.00000593 up 4.110e-06 2400/5 -8.951323 0.308649 2398.918690 14.387414 351.736746 0.00000385 up 1.010e-05 2400/6 -8.963728 0.310817 2415.770285 14.297666 -3433.317990 -0.00000016 down 9.660e-06 2400/7 -8.976353 0.308891 2400.799470 13.890954 -12680.889795 -0.00000090 down 7.300e-06 2400/8 -9.038725 0.312049 2425.346695 13.280500 -18033.655802 -0.00000982 down 8.680e-07 2600/1 -8.962836 0.334789 2602.084675 13.714181 -1659.556736 -0.00000187 down 2.170e-06 2600/2 -8.894433 0.336721 2617.104930 14.762117 18801.155905 0.00000486 up 2.800e-05 2600/3 -8.895798 0.332144 2581.529750 14.578844 9267.390612 0.00000566 up 1.300e-05 2600/4 -8.991980 0.338674 2632.279550 13.411631 -9218.156151 -0.00000813 down 4.060e-07 2800/1 -8.831975 0.357387 2777.729210 15.727281 13270.652070 0.00000129 up 3.700e-05 2800/2 -8.832771 0.358509 2786.445425 15.439753 10827.840001 0.00000509 up 3.660e-05 2800/3 -8.851186 0.359489 2794.063125 15.544923 14226.922336 -0.00000203 down 4.350e-05 2800/4 -8.849579 0.360050 2798.424870 15.445830 14055.765795 0.00000251 up 4.120e-05 2800/5 -8.849726 0.360745 2803.824285 15.302772 15053.604140 0.00000381 up 3.030e-05 2800/6 -8.833250 0.358790 2788.626955 15.430442 11693.944847 0.00000503 up 3.150e-05 2800/7 -8.831893 0.357489 2778.518545 15.492660 13851.133505 0.00000432 up 3.440e-05 2800/8 -8.822843 0.357681 2780.012000 15.660853 14203.018110 0.00000928 up 3.520e-05 500/1 -9.386555 0.064365 500.268923 11.971894 -2186.527024 0.00000019 up 4.080e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 2 | 2 | 4 2800 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2420.63 K Uncertainty = 98.01 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/cc1f533d-def5-436e-be0b-d81826b031cd/ZrO2/Dir_lammps/cost_table.out Collected 105 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 30 Total log files (incl. subruns) = 105 Total wall time = 27:46:40 Total seconds = 100000 Total GPU hours = 27.78 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2420.6348812030697 STD_LMP = 98.01418490135242 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.05895613 PBE_energy_eV_per_atom = -9.15489328 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.96399317 PBE_energy_eV_per_atom = -9.05760262 DH_LMP_raw_PBE = 0.09496296 eV/atom DH_LMP_PBE = 0.09496296 eV/atom DH_PBE = 0.09729066 eV/atom Cp_solid_PBE = 1.91398265e-04 eV/atom/K Cp_liquid_PBE = 3.08334057e-04 eV/atom/K Cp_avg_PBE = 2.49866161e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.09729066 eV/atom MT_PBE = 2479.96862323 K