======================================================================================================= 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: -2.1096030321306299E-002 -4.7059699804883996E-003 9.4213385743015809 -9.4309461693419507 3.3899078065640097E-002 2.1194963190101501E-002 3.3779831804195901E-002 -9.4358034035294569 4.6942733308718999E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.421 9.431 9.436 90.411 89.943 89.743 In UNIT-cell, number of atoms: 28 32 total: 60 Inverse Matrix is: 2.3873610381507123E-004 -0.10603579860230748 -3.8106339712048028E-004 5.3660168503716336E-005 -3.7972250516738197E-004 -0.10598070794818952 0.10614259120619268 -2.3762243204749706E-004 -5.3790759253405811E-005 In SUPER-cell, number of atoms: 28 32 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 11 with 60 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps ['C', 'Hf'] elements: ['C', 'Hf'] counts: [28, 32] 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 = -8135.283330 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 18182.740970 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4839.140071 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 24319.903300 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -28844.819810 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -4168.785200 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 17680.140480 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -31355.348510 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -8277.777282 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 17680.137310 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 4667.185660 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 26196.656060 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -21227.830640 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 1015.661460 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/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 = 6617.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6604.1995772553601 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 33153.692416 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -12084.383470 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 11477.304967 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 60.814870 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/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 = 9754.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9731.4744263785196 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 28621.724400 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -14553.689940 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = 6897.144510 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = -4507.385921 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12761.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12755.715271086674 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 24278.729000 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -11568.897070 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 4524.122169 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 7 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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4570.87 K Uncertainty = 15702.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4570.8739907999998 15714.627142075078 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 5200.0 K 5200, 5200, 1 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1000 ... Using closest available scale or default: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 21892.692900 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -6218.339810 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = 9214.149480 Step reduced to 0.0025 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = -1807.208724 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 4400 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4558.44 K Uncertainty = 20829.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4558.4358247529999 20823.629540177695 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4800.0000000000000 K 4800, 4800, 1 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1000 ... Using closest available scale or default: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 18968.508750 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -15846.283090 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = 1519.403840 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 5007.34 K Uncertainty = 19536.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 5007.3375123999995 19552.771733732858 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 4800 1 0 1 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 5200.0000000000000 K 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 3044.316740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 10866.898190 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -21746.507470 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -279.170865 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 23096.099600 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -4313.003710 Converged! Now running full trajectory... Completed! ============================== 5200, 5200, 4 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 20430.112640 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -11662.468780 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = 15228.357670 Step reduced to 0.0025 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = -1280.912510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5200 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 23561.821800 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -28.839180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5200 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -13341.666713 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -4145.057340 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/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 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 3 | 1 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4809.29 K Uncertainty = 715.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4809.2943949334640 725.67634657205758 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 4800 3 1 4 5200 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 5200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 7029.288520 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -25232.445770 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -9265.005022 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 7567.979845 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 5 Current scale = 1.0325000000000006 Pressure = -259.409305 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 1668.637940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 15634.406350 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -15641.747040 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = 942.437259 Converged! Now running full trajectory... Completed! ============================== 4800, 4800, 4 Adaptive temp step = 100 4800 4800, 4800, 4 Adaptive temp step = 100 4800 5200, 5200, 4 Adaptive temp step = 100 5200 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 13 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 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 3 | 1 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4894.48 K Uncertainty = 148.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4894.7514230257348 149.41403333904256 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 4 0 4 4800 3 1 4 5200 0 4 4 current fit 1 4894.7514230257348 149.41403333904256 possibilities: current fit 0 4894.7514230257348 149.41403333904256 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 -10.389020 0.128949 1005.975454 13.708100 -3973.453349 0.00000059 up 4.170e-09 P1 (1) 1500/1 -10.318374 0.190648 1487.310180 13.823061 3331.232786 -0.00000002 down 1.120e-08 P1 (1) 2000/1 -10.250339 0.259438 2023.967280 13.998665 2463.942408 -0.00000190 down 1.440e-08 P1 (1) 2800/1 -10.115363 0.351433 2741.651660 14.293281 2603.175322 0.00000309 up 5.030e-08 3600/1 -9.972022 0.462342 3606.888025 14.696492 285.269033 0.00000289 up 6.960e-08 P1 (1) 4400/1 -9.786178 0.560438 4372.171345 15.233376 -4093.642700 0.00001118 up 1.040e-07 P1 (1) 4400/2 -9.767761 0.563103 4392.960985 15.172060 5992.420209 0.00000996 up 6.990e-08 P1 (1) 4400/3 -9.790143 0.558177 4354.529625 15.178925 1653.593529 0.00000852 up 1.590e-07 P1 (1) 4400/4 -9.827894 0.574874 4484.794230 15.108837 -3040.402487 -0.00001339 down 1.510e-07 P1 (1) 4800/1 -9.595442 0.607447 4738.904105 15.663519 -4078.588945 0.00001064 up 1.550e-07 P1 (1) 4800/2 -9.543032 0.605517 4723.852010 15.679921 8764.267251 0.00001684 up 2.020e-07 P1 (1) 4800/3 -9.479839 0.608643 4748.236085 15.823326 11895.525700 0.00002377 up 1.190e-07 P1 (1) 4800/4 -9.218339 0.586543 4575.826490 16.172541 22922.459545 0.00004047 up 9.730e-06 P1 (1) 500/1 -10.455983 0.064012 499.377957 13.523949 83.368097 0.00000024 up 2.210e-09 P1 (1) 5200/1 -8.975471 0.646453 5043.201755 16.233590 58985.663700 0.00011991 up 5.380e-05 P1 (1) 5200/2 -8.982891 0.664406 5183.261970 16.596910 42678.337000 0.00007599 up 8.030e-05 P1 (1) 5200/3 -8.859854 0.654603 5106.783635 17.341037 27073.964565 0.00002072 up 1.150e-04 P1 (1) 5200/4 -8.909182 0.660869 5155.668655 16.950832 34101.676990 0.00005635 up 7.050e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 13 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 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 3 | 1 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4894.48 K Uncertainty = 149.05 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/2d123674-192b-453e-af26-7cedfe0c2b0d/C28Hf32/Dir_lammps/cost_table.out Collected 73 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 73 Total wall time = 12:27:55 Total seconds = 44875 Total GPU hours = 12.47 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 4894.477840459267 STD_LMP = 149.0513245680175 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.67236190 PBE_energy_eV_per_atom = -11.24471914 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.92601383 PBE_energy_eV_per_atom = -10.58635698 DH_LMP_raw_PBE = 0.74634807 eV/atom DH_LMP_PBE = 0.58407888 eV/atom DH_PBE = 0.49609297 eV/atom Cp_solid_PBE = 1.97202141e-04 eV/atom/K Cp_liquid_PBE = 4.00357812e-04 eV/atom/K Cp_avg_PBE = 2.95803211e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.65836216 eV/atom MT_PBE = 4157.17143174 K