======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 5.4035095599999998 -5.4035095599999998 10.807019120000000 10.807019120000000 -5.4035095599999998 -5.4035095599999998 5.4035095599999998 10.807019120000000 5.4035095599999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.236 13.236 13.236 99.594 80.406 80.406 In UNIT-cell, number of atoms: 4 4 14 total: 22 Inverse Matrix is: 1.3218922005307129E-002 6.6094610026535647E-002 3.9656766015921392E-002 -3.9656766015921392E-002 -1.3218922005307129E-002 6.6094610026535647E-002 6.6094610026535647E-002 -3.9656766015921392E-002 1.3218922005307129E-002 In SUPER-cell, number of atoms: 28 28 98 total: 154 POSCAR_STRCT atoms = 154 Accepted radius = 14 with 154 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps ['La', 'Zr', 'O'] elements: ['La', 'Zr', 'O'] counts: [28, 28, 98] 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 = 10574.338280 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -26490.997000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8376.601920 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 10574.356010 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 889.276758 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 18148.108900 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -18838.273590 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -820.850164 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 24126.451400 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -8297.880923 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 5056.114093 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 4 Current scale = 1.0150000000000003 Pressure = -3272.550632 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 16147.216914 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -11080.968860 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = 2822.802590 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6635.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6616.1101635498781 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: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 38483.242480 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 14871.522820 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -11307.004411 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = 54.475619 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/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 = 9730.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9716.3157342828399 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: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 27528.449300 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 17635.096960 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = 6946.048820 New scale = 1.0650000000000006 ============================== Iteration 4 Current scale = 1.0650000000000006 Pressure = -16917.029000 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 5 Current scale = 1.0600000000000007 Pressure = 362.259168 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14313.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14274.069934269623 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: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = -17109.791740 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = -7318.330570 New scale = 1.050000000000001 ============================== Iteration 3 Current scale = 1.050000000000001 Pressure = -5073.906758 New scale = 1.045000000000001 ============================== Iteration 4 Current scale = 1.045000000000001 Pressure = 5968.069290 Step reduced to 0.0025 New scale = 1.047500000000001 ============================== Iteration 5 Current scale = 1.047500000000001 Pressure = -7700.098550 Step reduced to 0.00125 New scale = 1.046250000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 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 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14384.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14406.363679590715 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === 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 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 1613.491271 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -3135.675280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 5396.655390 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -8248.794453 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -8601.599587 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = 8066.259113 Step reduced to 0.0025 New scale = 1.0375000000000008 ============================== Iteration 5 Current scale = 1.0375000000000008 Pressure = -355.015767 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.046250000000001 ============================== Iteration 1 Current scale = 1.046250000000001 Pressure = 6563.572140 New scale = 1.056250000000001 ============================== Iteration 2 Current scale = 1.056250000000001 Pressure = -12771.203340 Step reduced to 0.005 New scale = 1.0512500000000011 ============================== Iteration 3 Current scale = 1.0512500000000011 Pressure = -9679.736290 New scale = 1.0462500000000012 ============================== Iteration 4 Current scale = 1.0462500000000012 Pressure = 2486.428082 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0462500000000012 ============================== Iteration 1 Current scale = 1.0462500000000012 Pressure = -5323.761520 Step reduced to 0.005 New scale = 1.0412500000000013 ============================== Iteration 2 Current scale = 1.0412500000000013 Pressure = 5148.615610 Step reduced to 0.0025 New scale = 1.0437500000000013 ============================== Iteration 3 Current scale = 1.0437500000000013 Pressure = -3901.291180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0437500000000013 ============================== Iteration 1 Current scale = 1.0437500000000013 Pressure = 2847.712100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.38 K Uncertainty = 106.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.9922313778043 106.51183541747567 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.9922313778043 106.51183541747567 possibilities: current fit 0 2997.9922313778043 106.51183541747567 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 -8.941138 0.127552 989.997165 15.209357 2267.329956 -0.00000049 down 1.230e-07 1500/1 -8.869561 0.193014 1498.087845 15.484984 1351.261313 -0.00000020 down 9.510e-08 2000/1 -8.785886 0.258510 2006.438535 15.762653 -715.267323 -0.00000159 down 1.560e-07 2800/1 -8.625331 0.361197 2803.443515 16.311825 4303.724966 0.00000114 up 4.550e-07 2800/2 -8.629165 0.360941 2801.455335 16.366373 -109.969218 -0.00000152 down 8.580e-07 2800/3 -8.632001 0.359907 2793.434200 16.352478 -294.769650 -0.00000125 down 2.090e-07 2800/4 -8.632285 0.356281 2765.290705 16.296298 3594.670968 -0.00000607 down 1.480e-06 3200/1 -8.358377 0.404119 3136.583500 17.680467 28930.002250 0.00002048 up 5.080e-05 3200/2 -8.352338 0.408415 3169.925295 17.849851 24459.551300 0.00001576 up 8.260e-05 3200/3 -8.359577 0.405258 3145.425560 17.749816 20621.676650 0.00001643 up 4.020e-05 3200/4 -8.362909 0.407408 3162.113390 17.716039 17419.655416 0.00001510 up 4.110e-05 3600/1 -8.257073 0.464560 3605.697980 19.102785 15020.044114 0.00000425 up 6.530e-05 500/1 -9.010551 0.064175 498.093149 14.955411 801.695943 0.00000006 up 7.630e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.51 K Uncertainty = 106.85 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/cost_table.out Collected 57 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 57 Total wall time = 15:12:04 Total seconds = 54724 Total GPU hours = 15.20 ==================================== /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps ['La', 'Zr', 'O'] elements: ['La', 'Zr', 'O'] counts: [28, 28, 98] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.82 K Uncertainty = 106.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.8503813860834 106.77175487396157 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.8503813860834 106.77175487396157 possibilities: current fit 0 2997.8503813860834 106.77175487396157 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 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0437500000000013 ============================== Iteration 1 Current scale = 1.0437500000000013 Pressure = -10174.419100 Step reduced to 0.005 New scale = 1.0387500000000014 ============================== Iteration 2 Current scale = 1.0387500000000014 Pressure = -267.997461 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.0387500000000014 ============================== Iteration 1 Current scale = 1.0387500000000014 Pressure = 3104.579296 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.0387500000000014 ============================== Iteration 1 Current scale = 1.0387500000000014 Pressure = 8579.356440 New scale = 1.0487500000000014 ============================== Iteration 2 Current scale = 1.0487500000000014 Pressure = -11183.050150 Step reduced to 0.005 New scale = 1.0437500000000015 ============================== Iteration 3 Current scale = 1.0437500000000015 Pressure = -10215.991210 New scale = 1.0387500000000016 ============================== Iteration 4 Current scale = 1.0387500000000016 Pressure = 5628.736277 Step reduced to 0.0025 New scale = 1.0412500000000016 ============================== Iteration 5 Current scale = 1.0412500000000016 Pressure = -3546.595910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.0412500000000016 ============================== Iteration 1 Current scale = 1.0412500000000016 Pressure = -2561.178731 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 3023.043930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = -1099.428570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = -1072.480600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = -6065.488410 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 2 Current scale = 1.0325000000000009 Pressure = 4588.635610 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 16 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 | 8 | 0 | 8 3000 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3099.85 K Uncertainty = 51.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3100.2048312251854 51.748563116363385 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3000 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 3100.2048312251854 51.748563116363385 possibilities: current fit 0 3100.2048312251854 51.748563116363385 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 8 MD duplicate(s) at 3000.0000000000000 K 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 3100, 3100, 4 Adaptive temp step = 100 3100 Start running job (temp, id) 3100 1000 ... Using closest available scale or default: 1.0437500000000013 ============================== Iteration 1 Current scale = 1.0437500000000013 Pressure = 5591.890760 New scale = 1.0537500000000013 ============================== Iteration 2 Current scale = 1.0537500000000013 Pressure = -13584.730083 Step reduced to 0.005 New scale = 1.0487500000000014 ============================== Iteration 3 Current scale = 1.0487500000000014 Pressure = -7447.751845 New scale = 1.0437500000000015 ============================== Iteration 4 Current scale = 1.0437500000000015 Pressure = 5191.765830 Step reduced to 0.0025 New scale = 1.0462500000000015 ============================== Iteration 5 Current scale = 1.0462500000000015 Pressure = -8692.906280 Step reduced to 0.00125 New scale = 1.0450000000000015 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1100 ... Using scale from current temperature folder: 1.0450000000000015 ============================== Iteration 1 Current scale = 1.0450000000000015 Pressure = -2595.963819 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1200 ... Using scale from current temperature folder: 1.0450000000000015 ============================== Iteration 1 Current scale = 1.0450000000000015 Pressure = 11051.206100 New scale = 1.0550000000000015 ============================== Iteration 2 Current scale = 1.0550000000000015 Pressure = -15542.862433 Step reduced to 0.005 New scale = 1.0500000000000016 ============================== Iteration 3 Current scale = 1.0500000000000016 Pressure = -9082.263920 New scale = 1.0450000000000017 ============================== Iteration 4 Current scale = 1.0450000000000017 Pressure = -6034.519302 New scale = 1.0400000000000018 ============================== Iteration 5 Current scale = 1.0400000000000018 Pressure = -1214.983960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1300 ... Using scale from current temperature folder: 1.0400000000000018 ============================== Iteration 1 Current scale = 1.0400000000000018 Pressure = 11837.075630 New scale = 1.0500000000000018 ============================== Iteration 2 Current scale = 1.0500000000000018 Pressure = -13948.304890 Step reduced to 0.005 New scale = 1.045000000000002 ============================== Iteration 3 Current scale = 1.045000000000002 Pressure = -7696.022620 New scale = 1.040000000000002 ============================== Iteration 4 Current scale = 1.040000000000002 Pressure = 8292.346080 Step reduced to 0.0025 New scale = 1.042500000000002 ============================== Iteration 5 Current scale = 1.042500000000002 Pressure = -1704.994687 Converged! Now running full trajectory... Completed! ============================== 3000, 3000, 8 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1400 ... Using scale from current temperature folder: 1.0412500000000016 ============================== Iteration 1 Current scale = 1.0412500000000016 Pressure = 5501.266750 New scale = 1.0512500000000016 ============================== Iteration 2 Current scale = 1.0512500000000016 Pressure = -12455.798420 Step reduced to 0.005 New scale = 1.0462500000000017 ============================== Iteration 3 Current scale = 1.0462500000000017 Pressure = 608.657840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1500 ... Using scale from current temperature folder: 1.0462500000000017 ============================== Iteration 1 Current scale = 1.0462500000000017 Pressure = -4280.716102 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1600 ... Using scale from current temperature folder: 1.0462500000000017 ============================== Iteration 1 Current scale = 1.0462500000000017 Pressure = -9775.235820 Step reduced to 0.005 New scale = 1.0412500000000018 ============================== Iteration 2 Current scale = 1.0412500000000018 Pressure = -1140.347089 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1700 ... Using scale from current temperature folder: 1.0412500000000018 ============================== Iteration 1 Current scale = 1.0412500000000018 Pressure = -807.013630 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 22 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 | 8 | 0 | 8 3000 | 8 | 0 | 8 3100 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3103.62 K Uncertainty = 23.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3103.5916239125495 23.181263144752094 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3000 8 0 8 3100 2 2 4 3200 0 4 4 3600 0 1 1 current fit 1 3103.5916239125495 23.181263144752094 possibilities: current fit 0 3103.5916239125495 23.181263144752094 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 -8.941138 0.127552 989.997165 15.209357 2267.329956 -0.00000049 down 1.230e-07 1500/1 -8.869561 0.193014 1498.087845 15.484984 1351.261313 -0.00000020 down 9.510e-08 2000/1 -8.785886 0.258510 2006.438535 15.762653 -715.267323 -0.00000159 down 1.560e-07 2800/1 -8.625331 0.361197 2803.443515 16.311825 4303.724966 0.00000114 up 4.550e-07 2800/2 -8.629165 0.360941 2801.455335 16.366373 -109.969218 -0.00000152 down 8.580e-07 2800/3 -8.632001 0.359907 2793.434200 16.352478 -294.769650 -0.00000125 down 2.090e-07 2800/4 -8.632285 0.356281 2765.290705 16.296298 3594.670968 -0.00000607 down 1.480e-06 2800/5 -8.628695 0.360048 2794.529535 16.369098 -1596.310640 -0.00000535 down 3.770e-07 2800/6 -8.629100 0.362943 2816.994580 16.388717 -1773.217974 -0.00000552 down 4.810e-07 2800/7 -8.636666 0.360314 2796.588255 16.310093 2065.766671 -0.00000381 down 3.990e-07 2800/8 -8.641928 0.362716 2815.235940 16.295586 600.352420 0.00000018 up 5.840e-07 3000/1 -8.552565 0.389589 3023.812660 16.754776 -3206.074828 0.00000227 up 5.330e-07 3000/2 -8.577991 0.383659 2977.784610 16.671903 -7441.018505 -0.00000501 down 6.600e-07 3000/3 -8.588558 0.384512 2984.406175 16.539074 -3340.820418 -0.00000408 down 6.330e-07 3000/4 -8.586706 0.386417 2999.187725 16.557709 -257.636908 -0.00000566 down 3.810e-07 3000/5 -8.571506 0.391525 3038.837815 16.591137 -2007.662904 -0.00000523 down 1.010e-06 3000/6 -8.556781 0.380948 2956.740925 16.653380 -1089.459627 -0.00000528 down 2.680e-06 3000/7 -8.566128 0.385875 2994.980580 16.612968 2567.840843 -0.00000275 down 7.230e-07 3000/8 -8.565062 0.386251 2997.899895 16.666848 -1957.311655 -0.00000344 down 1.280e-06 3100/1 -8.363472 0.396738 3079.294430 18.096101 16825.105007 0.00001079 up 3.870e-05 3100/2 -8.352163 0.395888 3072.700985 18.140431 17948.934025 0.00001307 up 4.400e-05 3100/3 -8.539716 0.404878 3142.471995 16.842497 -2310.645615 -0.00000146 down 1.110e-07 3100/4 -8.546139 0.396580 3078.073525 16.711235 -1330.670992 -0.00000064 down 1.480e-06 3200/1 -8.358377 0.404119 3136.583500 17.680467 28930.002250 0.00002048 up 5.080e-05 3200/2 -8.352338 0.408415 3169.925295 17.849851 24459.551300 0.00001576 up 8.260e-05 3200/3 -8.359577 0.405258 3145.425560 17.749816 20621.676650 0.00001643 up 4.020e-05 3200/4 -8.362909 0.407408 3162.113390 17.716039 17419.655416 0.00001510 up 4.110e-05 3600/1 -8.257073 0.464560 3605.697980 19.102785 15020.044114 0.00000425 up 6.530e-05 500/1 -9.010551 0.064175 498.093149 14.955411 801.695943 0.00000006 up 7.630e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 22 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 | 8 | 0 | 8 3000 | 8 | 0 | 8 3100 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3103.58 K Uncertainty = 23.23 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/f16594fb-8e8f-4f96-b5c3-dcf92d9e6f5d/La4Zr4O14/Dir_lammps/cost_table.out Collected 110 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 29 Total log files (incl. subruns) = 110 Total wall time = 31:51:10 Total seconds = 114670 Total GPU hours = 31.85 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 3103.57768491349 STD_LMP = 23.233508630054878 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.56919114 PBE_energy_eV_per_atom = -8.62026747 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.35275649 PBE_energy_eV_per_atom = -8.40936804 DH_LMP_raw_PBE = 0.21643464 eV/atom DH_LMP_PBE = 0.18652456 eV/atom DH_PBE = 0.18098935 eV/atom Cp_solid_PBE = 1.78282608e-04 eV/atom/K Cp_liquid_PBE = 2.29582096e-04 eV/atom/K Cp_avg_PBE = 2.03932352e-04 eV/atom/K DeltaT_PBE = 146.67 K DH_raw_PBE = 0.21089943 eV/atom MT_PBE = 3011.47738886 K