======================================================================================================= 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 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/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 = 36326.815800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -7564.218943 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 13346.025064 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 2723.498172 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 = 27816.678700 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -10475.603720 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 9690.791380 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 1038.763037 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 = 26657.613130 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -5445.580365 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 9866.099154 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = 5129.575414 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = -9044.035650 Step reduced to 0.00125 New scale = 1.0237500000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 30809.232370 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = 7283.645360 New scale = 1.0437500000000002 ============================== Iteration 3 Current scale = 1.0437500000000002 Pressure = -31087.577590 Step reduced to 0.005 New scale = 1.0387500000000003 ============================== Iteration 4 Current scale = 1.0387500000000003 Pressure = -25682.471450 New scale = 1.0337500000000004 ============================== Iteration 5 Current scale = 1.0337500000000004 Pressure = -6317.043210 New scale = 1.0287500000000005 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/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 = 6609.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6622.0859473321952 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: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 69783.290900 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = 54790.618300 New scale = 1.0487500000000005 ============================== Iteration 3 Current scale = 1.0487500000000005 Pressure = 40307.101600 New scale = 1.0587500000000005 ============================== Iteration 4 Current scale = 1.0587500000000005 Pressure = 11423.322872 New scale = 1.0687500000000005 ============================== Iteration 5 Current scale = 1.0687500000000005 Pressure = 1085.815721 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/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 = 10794.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10792.815437381032 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: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 47793.283290 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = 32826.994700 New scale = 1.0487500000000005 ============================== Iteration 3 Current scale = 1.0487500000000005 Pressure = 20214.807705 New scale = 1.0587500000000005 ============================== Iteration 4 Current scale = 1.0587500000000005 Pressure = 7114.253340 New scale = 1.0687500000000005 ============================== Iteration 5 Current scale = 1.0687500000000005 Pressure = -10011.492520 Step reduced to 0.005 New scale = 1.0637500000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/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 = 10427.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10421.558558821946 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: 1.0637500000000006 ============================== Iteration 1 Current scale = 1.0637500000000006 Pressure = -14399.493720 Step reduced to 0.005 New scale = 1.0587500000000007 ============================== Iteration 2 Current scale = 1.0587500000000007 Pressure = 6367.150320 Step reduced to 0.0025 New scale = 1.0612500000000007 ============================== Iteration 3 Current scale = 1.0612500000000007 Pressure = -551.290078 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0612500000000007 ============================== Iteration 1 Current scale = 1.0612500000000007 Pressure = -224.840460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0612500000000007 ============================== Iteration 1 Current scale = 1.0612500000000007 Pressure = -6257.758050 Step reduced to 0.005 New scale = 1.0562500000000008 ============================== Iteration 2 Current scale = 1.0562500000000008 Pressure = 1157.154690 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: 1.0687500000000005 ============================== Iteration 1 Current scale = 1.0687500000000005 Pressure = 4556.722560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0687500000000005 ============================== Iteration 1 Current scale = 1.0687500000000005 Pressure = 6402.242060 New scale = 1.0787500000000005 ============================== Iteration 2 Current scale = 1.0787500000000005 Pressure = -10673.242940 Step reduced to 0.005 New scale = 1.0737500000000006 ============================== Iteration 3 Current scale = 1.0737500000000006 Pressure = -8352.959300 New scale = 1.0687500000000008 ============================== Iteration 4 Current scale = 1.0687500000000008 Pressure = 5677.742550 Step reduced to 0.0025 New scale = 1.0712500000000007 ============================== Iteration 5 Current scale = 1.0712500000000007 Pressure = -5655.915215 Step reduced to 0.00125 New scale = 1.0700000000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = 2923.727580 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/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 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2200.48 K Uncertainty = 317.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2200.5316187463436 315.75722471772883 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 3 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: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 19075.713270 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = -12880.989940 Step reduced to 0.005 New scale = 1.0337500000000006 ============================== Iteration 3 Current scale = 1.0337500000000006 Pressure = -3360.115988 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = 9621.267360 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = -30944.702290 Step reduced to 0.005 New scale = 1.0387500000000007 ============================== Iteration 3 Current scale = 1.0387500000000007 Pressure = -19792.394329 New scale = 1.0337500000000008 ============================== Iteration 4 Current scale = 1.0337500000000008 Pressure = -5672.863588 New scale = 1.028750000000001 ============================== Iteration 5 Current scale = 1.028750000000001 Pressure = 14161.569920 Step reduced to 0.0025 New scale = 1.0312500000000009 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0312500000000009 ============================== Iteration 1 Current scale = 1.0312500000000009 Pressure = 9783.836390 New scale = 1.041250000000001 ============================== Iteration 2 Current scale = 1.041250000000001 Pressure = -21740.151630 Step reduced to 0.005 New scale = 1.036250000000001 ============================== Iteration 3 Current scale = 1.036250000000001 Pressure = -11045.560900 New scale = 1.031250000000001 ============================== Iteration 4 Current scale = 1.031250000000001 Pressure = 9625.780290 Step reduced to 0.0025 New scale = 1.033750000000001 ============================== Iteration 5 Current scale = 1.033750000000001 Pressure = -2394.630420 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/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/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 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2319.17 K Uncertainty = 112.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2318.5729727795842 113.07053269463889 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2318.5729727795842 113.07053269463889 possibilities: current fit 0 2318.5729727795842 113.07053269463889 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 2200.0000000000000 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 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.033750000000001 ============================== Iteration 1 Current scale = 1.033750000000001 Pressure = 19016.727500 New scale = 1.043750000000001 ============================== Iteration 2 Current scale = 1.043750000000001 Pressure = -18142.911040 Step reduced to 0.005 New scale = 1.0387500000000012 ============================== Iteration 3 Current scale = 1.0387500000000012 Pressure = 7324.185390 Step reduced to 0.0025 New scale = 1.0412500000000011 ============================== Iteration 4 Current scale = 1.0412500000000011 Pressure = -19841.290775 Step reduced to 0.00125 New scale = 1.0400000000000011 ============================== Iteration 5 Current scale = 1.0400000000000011 Pressure = -5193.089020 New scale = 1.0387500000000012 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0387500000000012 ============================== Iteration 1 Current scale = 1.0387500000000012 Pressure = -3445.938745 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0387500000000012 ============================== Iteration 1 Current scale = 1.0387500000000012 Pressure = -9408.192598 Step reduced to 0.005 New scale = 1.0337500000000013 ============================== Iteration 2 Current scale = 1.0337500000000013 Pressure = 31887.649440 Step reduced to 0.0025 New scale = 1.0362500000000012 ============================== Iteration 3 Current scale = 1.0362500000000012 Pressure = 32796.380300 New scale = 1.0387500000000012 ============================== Iteration 4 Current scale = 1.0387500000000012 Pressure = 19010.565310 New scale = 1.0412500000000011 ============================== Iteration 5 Current scale = 1.0412500000000011 Pressure = 20089.341830 New scale = 1.043750000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.043750000000001 ============================== Iteration 1 Current scale = 1.043750000000001 Pressure = 18539.914410 New scale = 1.053750000000001 ============================== Iteration 2 Current scale = 1.053750000000001 Pressure = -21615.392910 Step reduced to 0.005 New scale = 1.0487500000000012 ============================== Iteration 3 Current scale = 1.0487500000000012 Pressure = 24161.339360 Step reduced to 0.0025 New scale = 1.0512500000000011 ============================== Iteration 4 Current scale = 1.0512500000000011 Pressure = -18409.983800 Step reduced to 0.00125 New scale = 1.0500000000000012 ============================== Iteration 5 Current scale = 1.0500000000000012 Pressure = -6592.802310 New scale = 1.0487500000000012 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: 1.0562500000000008 ============================== Iteration 1 Current scale = 1.0562500000000008 Pressure = 5818.872659 New scale = 1.0662500000000008 ============================== Iteration 2 Current scale = 1.0662500000000008 Pressure = -8820.741110 Step reduced to 0.005 New scale = 1.061250000000001 ============================== Iteration 3 Current scale = 1.061250000000001 Pressure = 10041.686170 Step reduced to 0.0025 New scale = 1.0637500000000009 ============================== Iteration 4 Current scale = 1.0637500000000009 Pressure = -7427.065805 Step reduced to 0.00125 New scale = 1.0625000000000009 ============================== Iteration 5 Current scale = 1.0625000000000009 Pressure = 2890.404720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0625000000000009 ============================== Iteration 1 Current scale = 1.0625000000000009 Pressure = -9749.712440 Step reduced to 0.005 New scale = 1.057500000000001 ============================== Iteration 2 Current scale = 1.057500000000001 Pressure = 13623.647500 Step reduced to 0.0025 New scale = 1.060000000000001 ============================== Iteration 3 Current scale = 1.060000000000001 Pressure = 11897.815400 New scale = 1.0625000000000009 ============================== Iteration 4 Current scale = 1.0625000000000009 Pressure = 4283.755616 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0625000000000009 ============================== Iteration 1 Current scale = 1.0625000000000009 Pressure = 6571.640180 New scale = 1.072500000000001 ============================== Iteration 2 Current scale = 1.072500000000001 Pressure = -18211.175329 Step reduced to 0.005 New scale = 1.067500000000001 ============================== Iteration 3 Current scale = 1.067500000000001 Pressure = -10918.858096 New scale = 1.062500000000001 ============================== Iteration 4 Current scale = 1.062500000000001 Pressure = 3251.482563 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.062500000000001 ============================== Iteration 1 Current scale = 1.062500000000001 Pressure = 2405.461500 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2200 | 4 | 0 | 4 2400 | 1 | 7 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2338.70 K Uncertainty = 46.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2338.5271367292144 46.480010754870072 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2200 4 0 4 2400 1 7 8 2800 0 4 4 current fit 1 2338.5271367292144 46.480010754870072 possibilities: current fit 0 2338.5271367292144 46.480010754870072 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 -9.324867 0.128426 998.171201 12.155044 771.894858 -0.00000009 down 6.650e-09 1500/1 -9.249682 0.190079 1477.357250 12.364207 7487.992145 0.00000061 up 1.820e-08 P1 (1) 2000/1 -9.079393 0.255840 1988.470480 13.334839 -8500.666755 0.00000173 up 1.050e-06 P1 (1) 2000/2 -9.175958 0.262813 2042.662990 12.589899 3111.793488 -0.00000590 down 1.670e-07 P1 (1) 2000/3 -9.157317 0.258855 2011.902705 12.644317 6146.460457 -0.00000094 down 1.170e-07 P1 (1) 2000/4 -9.169921 0.256954 1997.125720 12.582984 6620.476630 -0.00000863 down 7.630e-08 P1 (1) 2200/1 -9.125154 0.285730 2220.787265 12.720341 9100.215330 -0.00000190 down 8.270e-09 P1 (1) 2200/2 -9.132995 0.287062 2231.138500 12.745017 2107.710830 -0.00000768 down 2.660e-07 P1 (1) 2200/3 -9.128655 0.280087 2176.924000 12.660076 14848.244892 -0.00000671 down 1.830e-07 P1 (1) 2200/4 -9.121424 0.281912 2191.109815 12.683366 12871.881951 -0.00001060 down 1.770e-07 P1 (1) 2400/1 -8.979083 0.307682 2391.406700 14.009660 2142.366219 -0.00000213 down 3.980e-07 P1 (1) 2400/2 -8.935331 0.305993 2378.279040 14.537730 15818.935708 0.00000692 up 1.910e-05 P1 (1) 2400/3 -8.948594 0.306260 2380.354085 14.331116 6749.407876 0.00000321 up 1.230e-05 P1 (1) 2400/4 -8.961964 0.310605 2414.120825 14.274415 1006.986521 0.00000344 up 1.830e-05 P1 (1) 2400/5 -8.934877 0.307402 2389.228175 14.374254 15891.406315 0.00000905 up 8.810e-06 P1 (1) 2400/6 -8.960840 0.308348 2396.579645 14.309839 8374.363892 0.00000056 up 9.240e-06 P1 (1) 2400/7 -8.948043 0.314559 2444.855815 14.401460 20680.807205 0.00000568 up 1.110e-05 P1 (1) 2400/8 -8.923609 0.306498 2382.202840 14.836731 9338.815040 0.00000621 up 2.320e-05 P1 (1) 2800/1 -8.841731 0.363520 2825.393995 15.592960 7417.147985 0.00000285 up 3.500e-05 P1 (1) 2800/2 -8.839425 0.354104 2752.205625 15.416355 17373.431555 0.00000269 up 3.630e-05 P1 (1) 2800/3 -8.853191 0.365677 2842.155505 15.354855 11341.258067 0.00000074 up 2.240e-05 P1 (1) 2800/4 -8.838928 0.357703 2780.180655 15.611847 17446.329110 0.00000280 up 3.330e-05 P1 (1) 500/1 -9.393658 0.064175 498.787562 11.947687 -1992.311848 0.00000028 up 1.080e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2200 | 4 | 0 | 4 2400 | 1 | 7 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2338.85 K Uncertainty = 46.41 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/75f8aaab-d7bc-4b7b-be77-27928faae639/ZrO2/Dir_lammps/cost_table.out Collected 107 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 107 Total wall time = 4:49:12 Total seconds = 17352 Total GPU hours = 4.82 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2338.845919788118 STD_LMP = 46.40884044529368 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.09406102 PBE_energy_eV_per_atom = -9.19345416 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.94601958 PBE_energy_eV_per_atom = -9.04103825 DH_LMP_raw_PBE = 0.14804144 eV/atom DH_LMP_PBE = 0.11251811 eV/atom DH_PBE = 0.11689258 eV/atom Cp_solid_PBE = 1.94728863e-04 eV/atom/K Cp_liquid_PBE = 2.49312831e-04 eV/atom/K Cp_avg_PBE = 2.22020847e-04 eV/atom/K DeltaT_PBE = 160.00 K DH_raw_PBE = 0.15241592 eV/atom MT_PBE = 2429.77548580 K