======================================================================================================= 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: -4.5731648399999996 6.4674312799999996 -7.9209526800000001 -9.1463256400000006 -6.4674312399999998 0.0000000000000000 -4.5731648399999996 6.4674312799999996 7.9209526800000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.202 11.202 11.202 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -3.6444501978209649E-002 -7.2889004407225802E-002 -3.6444501978209649E-002 5.1540290187967991E-002 -5.1540312953697147E-002 5.1540290187967991E-002 -6.3123720112919543E-002 0.0000000000000000 6.3123720112919543E-002 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps ['Th', 'O'] elements: ['Th', 'O'] counts: [32, 64] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -78.818588 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 = 32174.183900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -12372.525700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 9033.553570 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -1841.530265 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 35847.886600 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -1439.083680 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 28266.931500 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -3951.089650 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/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 = 6621.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6640.1968082455824 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 51328.142610 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = 21966.936500 New scale = 1.0475 ============================== Iteration 3 Current scale = 1.0475 Pressure = -11706.465710 Step reduced to 0.005 New scale = 1.0425000000000002 ============================== Iteration 4 Current scale = 1.0425000000000002 Pressure = 10595.720241 Step reduced to 0.0025 New scale = 1.0450000000000002 ============================== Iteration 5 Current scale = 1.0450000000000002 Pressure = 1097.858251 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9728.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9731.6757356239905 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 17481.271510 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 23101.454760 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 10310.465750 New scale = 1.0750000000000002 ============================== Iteration 4 Current scale = 1.0750000000000002 Pressure = -7576.294201 Step reduced to 0.005 New scale = 1.0700000000000003 ============================== Iteration 5 Current scale = 1.0700000000000003 Pressure = 2325.481240 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14275.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14305.673660795639 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 22452.541150 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 7165.552808 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = -9439.496770 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 4 Current scale = 1.0600000000000003 Pressure = 779.950310 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13751.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13780.675629196112 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -9529.803600 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 7786.745670 Step reduced to 0.0025 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -6939.693780 Step reduced to 0.00125 New scale = 1.0562500000000004 ============================== Iteration 4 Current scale = 1.0562500000000004 Pressure = 6399.110110 Step reduced to 0.000625 New scale = 1.0568750000000005 ============================== Iteration 5 Current scale = 1.0568750000000005 Pressure = 12141.570560 New scale = 1.0575000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = 15540.656190 New scale = 1.0675000000000006 ============================== Iteration 2 Current scale = 1.0675000000000006 Pressure = -14107.234632 Step reduced to 0.005 New scale = 1.0625000000000007 ============================== Iteration 3 Current scale = 1.0625000000000007 Pressure = -2313.443630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 455.743910 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = 4477.357350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -5211.304030 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = 9262.324370 Step reduced to 0.0025 New scale = 1.0675000000000003 ============================== Iteration 3 Current scale = 1.0675000000000003 Pressure = 16471.502670 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = -5148.882860 Step reduced to 0.00125 New scale = 1.0687500000000003 ============================== Iteration 5 Current scale = 1.0687500000000003 Pressure = 11961.397990 Step reduced to 0.000625 New scale = 1.0693750000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0693750000000004 ============================== Iteration 1 Current scale = 1.0693750000000004 Pressure = 13963.218600 New scale = 1.0793750000000004 ============================== Iteration 2 Current scale = 1.0793750000000004 Pressure = -1528.366570 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 2800 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3218.64 K Uncertainty = 2996.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3218.6442367499994 2982.1042767974359 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 1 4 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -7634.397525 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -7891.774890 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 36063.157300 Step reduced to 0.0025 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = 10922.286800 New scale = 1.0400000000000003 ============================== Iteration 5 Current scale = 1.0400000000000003 Pressure = 30287.407500 New scale = 1.0425000000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = 3126.160429 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = 18381.059500 New scale = 1.0525000000000002 ============================== Iteration 2 Current scale = 1.0525000000000002 Pressure = -8745.268944 Step reduced to 0.005 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = -1194.616740 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 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 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3298.56 K Uncertainty = 167.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3298.7008518585289 165.66758497689804 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 0 4 4 current fit 1 3298.7008518585289 165.66758497689804 possibilities: current fit 0 3298.7008518585289 165.66758497689804 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 4962.195000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 14691.747800 New scale = 1.0725000000000007 ============================== Iteration 2 Current scale = 1.0725000000000007 Pressure = -1662.876550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = -3764.154610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = -3614.287610 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = -5149.851186 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = 16053.855400 Step reduced to 0.0025 New scale = 1.0600000000000007 ============================== Iteration 3 Current scale = 1.0600000000000007 Pressure = -5106.412410 Step reduced to 0.00125 New scale = 1.0587500000000007 ============================== Iteration 4 Current scale = 1.0587500000000007 Pressure = 3604.191898 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = -7411.512966 Step reduced to 0.005 New scale = 1.0537500000000009 ============================== Iteration 2 Current scale = 1.0537500000000009 Pressure = 5657.727040 Step reduced to 0.0025 New scale = 1.0562500000000008 ============================== Iteration 3 Current scale = 1.0562500000000008 Pressure = 5479.957450 New scale = 1.0587500000000007 ============================== Iteration 4 Current scale = 1.0587500000000007 Pressure = 2658.044210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = -3617.963185 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = 443.130654 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 7 | 1 | 8 3400 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3400.98 K Uncertainty = 117.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3400.4288984635491 117.18180608741682 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 7 1 8 3400 2 2 4 3600 0 4 4 current fit 1 3400.4288984635491 117.18180608741682 possibilities: current fit 1 3400.6757588668343 117.37810827414077 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 -9.536104 0.130960 1018.452048 15.334716 -4491.132177 -0.00000010 down 1.160e-08 P1 (1) 1500/1 -9.435494 0.191475 1489.068655 15.644777 2064.574880 -0.00000013 down 1.920e-08 2000/1 -9.373157 0.254658 1980.434000 15.866881 10052.027985 -0.00000243 down 2.880e-08 P1 (1) 2800/1 -9.197026 0.363035 2823.264055 16.684758 3379.647158 -0.00001015 down 4.500e-08 P1 (1) 2800/2 -9.168790 0.358165 2785.394595 16.771246 5208.470779 -0.00000395 down 1.150e-07 P1 (1) 2800/3 -9.178903 0.365051 2838.942965 16.847928 -264.470775 -0.00000932 down 3.050e-08 P1 (1) 2800/4 -9.198185 0.365582 2843.072905 16.631018 8545.991565 -0.00000662 down 5.030e-09 P1 (1) 3200/1 -8.968673 0.415665 3232.556960 18.216774 -19518.693620 -0.00001253 down 6.480e-07 P1 (1) 3200/2 -8.954650 0.412538 3208.242110 18.231332 -20143.597990 -0.00000557 down 1.040e-07 P1 (1) 3200/3 -8.825668 0.404234 3143.663860 19.248466 16283.370670 0.00001085 up 2.850e-05 P1 (1) 3200/4 -8.989361 0.413603 3216.528355 17.975595 -19803.956555 -0.00000908 down 2.500e-06 P1 (1) 3200/5 -9.047296 0.415356 3230.154820 17.446958 -1482.785128 -0.00000776 down 2.770e-07 P1 (1) 3200/6 -8.988954 0.409377 3183.663080 17.637088 -4847.990402 -0.00000163 down 6.060e-07 P1 (1) 3200/7 -8.997944 0.413451 3215.346425 17.687273 -6856.079434 -0.00000452 down 3.740e-07 P1 (1) 3200/8 -9.024038 0.406166 3158.689405 17.548187 -6220.732256 -0.00000756 down 7.810e-07 P1 (1) 3400/1 -8.820079 0.438587 3410.822010 18.995427 9980.619800 0.00001270 up 2.670e-05 P1 (1) 3400/2 -8.954341 0.439940 3421.340065 17.787320 -4061.787046 -0.00000951 down 1.850e-07 P1 (1) 3400/3 -8.769046 0.437923 3405.659410 19.518386 15949.209020 0.00000814 up 4.730e-05 P1 (1) 3400/4 -8.934971 0.436426 3394.015885 18.382107 -18967.003138 -0.00001444 down 2.790e-07 P1 (1) 3600/1 -8.723892 0.457790 3560.158310 19.865354 10266.272405 0.00000932 up 7.720e-05 P1 (1) 3600/2 -8.744560 0.454406 3533.841925 19.577244 14854.868455 0.00000993 up 4.010e-05 P1 (1) 3600/3 -8.731442 0.461255 3587.108120 19.783956 14713.840105 0.00000589 up 5.320e-05 P1 (1) 3600/4 -8.739186 0.463357 3603.456955 20.001873 8182.211380 0.00000074 up 6.120e-05 P1 (1) 500/1 -9.606489 0.064831 504.183325 15.003532 1155.649095 -0.00000022 down 2.290e-09 Fm-3m (225) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 7 | 1 | 8 3400 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3401.43 K Uncertainty = 118.72 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/e9a48220-9879-4ec5-94b9-9fd28d4c9751/ThO2/Dir_lammps/cost_table.out Collected 88 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 88 Total wall time = 23:30:41 Total seconds = 84641 Total GPU hours = 23.51 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3401.4311835836547 STD_LMP = 118.72300377016317 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.98964363 PBE_energy_eV_per_atom = -9.02136997 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.78780833 PBE_energy_eV_per_atom = -8.81957689 DH_LMP_raw_PBE = 0.20183530 eV/atom DH_LMP_PBE = 0.18445856 eV/atom DH_PBE = 0.18441633 eV/atom Cp_solid_PBE = 2.28236858e-04 eV/atom/K Cp_liquid_PBE = 1.62739909e-04 eV/atom/K Cp_avg_PBE = 1.95488383e-04 eV/atom/K DeltaT_PBE = 88.89 K DH_raw_PBE = 0.20179308 eV/atom MT_PBE = 3400.65261017 K