======================================================================================================= 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: -9.0777808800000006 0.0000000000000000 6.4575354200000001 4.5388904400000003 -7.8615912899999998 6.4575354200000001 4.5388904400000003 7.8615912899999998 6.4575354200000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.140 11.140 11.140 89.771 89.771 89.771 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.3439387387665894E-002 3.6719693693832947E-002 3.6719693693832947E-002 0.0000000000000000 -6.3600355393189117E-002 6.3600355393189117E-002 5.1619280678035111E-002 5.1619280678035111E-002 5.1619280678035111E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps ['Ti', 'B'] elements: ['Ti', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = 23.996080 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 = 28318.137300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -39255.104600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6920.685629 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 28318.112500 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 10896.865430 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 26074.856500 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -38284.919400 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -7093.975700 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 26046.646100 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 8565.754630 New scale = 1.0100000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 130959.877000 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 62492.118000 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 5456.916952 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = -29821.366130 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = -26682.753950 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/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 = 6620.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6615.4614772666919 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 85575.296000 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 42076.817060 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = 6697.638770 New scale = 1.0600000000000005 ============================== Iteration 4 Current scale = 1.0600000000000005 Pressure = -24412.039400 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 5 Current scale = 1.0550000000000006 Pressure = -21534.435860 New scale = 1.0500000000000007 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/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 = 9721.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9753.6435415608903 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: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 40204.822400 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = 13087.497860 New scale = 1.0700000000000007 ============================== Iteration 3 Current scale = 1.0700000000000007 Pressure = -23522.017720 Step reduced to 0.005 New scale = 1.0650000000000008 ============================== Iteration 4 Current scale = 1.0650000000000008 Pressure = -16436.928547 New scale = 1.060000000000001 ============================== Iteration 5 Current scale = 1.060000000000001 Pressure = 9548.108509 Step reduced to 0.0025 New scale = 1.0625000000000009 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/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 = 14281.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14262.620411022042 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: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 22828.982400 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -13699.494275 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = 1895.547710 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/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 = 14414.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14399.866741507398 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: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -1687.770050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 3696.106039 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 498.990830 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: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -5238.685380 Step reduced to 0.005 New scale = 1.050000000000001 ============================== Iteration 2 Current scale = 1.050000000000001 Pressure = 19561.435430 Step reduced to 0.0025 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = 7638.191970 New scale = 1.0550000000000008 ============================== Iteration 4 Current scale = 1.0550000000000008 Pressure = -44.788710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -4838.616170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 6756.069070 New scale = 1.0650000000000008 ============================== Iteration 2 Current scale = 1.0650000000000008 Pressure = -23318.759380 Step reduced to 0.005 New scale = 1.060000000000001 ============================== Iteration 3 Current scale = 1.060000000000001 Pressure = -8612.752773 New scale = 1.055000000000001 ============================== Iteration 4 Current scale = 1.055000000000001 Pressure = 9815.969360 Step reduced to 0.0025 New scale = 1.057500000000001 ============================== Iteration 5 Current scale = 1.057500000000001 Pressure = -627.554250 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 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 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.29 K Uncertainty = 310.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2874.8778710610868 312.31334723074201 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 63670.841900 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 3265.209876 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 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 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.67 K Uncertainty = 182.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.2236607520776 184.82778184667657 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 0 4 4 3600 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 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 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 14914.138930 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -25223.933310 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -11380.332490 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = 15889.253910 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = 1623.667570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 8000.373250 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -31914.900300 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -19315.905820 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 4290.956908 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 5484.115478 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -33665.796900 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 3 Current scale = 1.047500000000001 Pressure = -8072.392817 New scale = 1.042500000000001 ============================== Iteration 4 Current scale = 1.042500000000001 Pressure = 9038.161440 Step reduced to 0.0025 New scale = 1.045000000000001 ============================== Iteration 5 Current scale = 1.045000000000001 Pressure = -4391.977200 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.65 K Uncertainty = 115.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.1869768859756 115.74592322598845 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.1869768859756 115.74592322598845 possibilities: current fit 0 2879.1869768859756 115.74592322598845 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 -8.005393 0.129786 1007.173518 8.786016 -3339.647195 0.00000031 up 8.000e-09 P6/mmm (191) 1500/1 -7.933812 0.193171 1499.065035 8.897760 -262.339720 0.00000053 up 1.060e-08 P1 (1) 2000/1 -7.670826 0.260619 2022.479365 9.176788 14140.059485 -0.00001066 down 5.860e-07 P1 (1) 2400/1 -7.570352 0.313159 2430.206265 9.442390 1870.195248 -0.00001583 down 4.110e-07 P1 (1) 2400/2 -7.498387 0.313349 2431.675860 9.644744 -11382.105021 -0.00001909 down 8.280e-07 P1 (1) 2400/3 -7.559834 0.314135 2437.781325 9.462082 -3303.927866 -0.00002068 down 2.350e-06 P1 (1) 2400/4 -7.562228 0.307601 2387.070430 9.372324 17742.894075 -0.00001227 down 5.380e-07 P1 (1) 2800/1 -7.426871 0.365365 2835.335980 9.871095 -20326.334366 -0.00002591 down 1.190e-06 P1 (1) 2800/2 -7.419686 0.361268 2803.543250 9.838830 -9761.086655 -0.00002036 down 5.410e-06 P1 (1) 2800/3 -7.508856 0.370735 2877.010870 9.677277 -16307.093895 -0.00002730 down 1.790e-06 P1 (1) 2800/4 -7.529673 0.362883 2816.076135 9.635490 -20007.264530 -0.00002924 down 6.100e-07 P1 (1) 3200/1 -7.186905 0.408727 3171.838820 10.305469 -7268.021693 0.00000111 up 3.100e-05 P1 (1) 3200/2 -7.296776 0.413905 3212.025295 10.208378 -20465.048165 -0.00001843 down 1.480e-05 P1 (1) 3200/3 -7.229621 0.417625 3240.893805 10.196931 -4206.702165 -0.00000195 down 1.840e-05 P1 (1) 3200/4 -7.311110 0.412754 3203.092470 10.113113 -16756.073145 -0.00001923 down 1.800e-05 P1 (1) 3600/1 -6.834732 0.451415 3503.109250 10.897504 29957.927800 0.00003646 up 6.880e-05 P1 (1) 500/1 -8.073816 0.065129 505.417525 8.657053 635.423989 -0.00000016 down 5.440e-10 P6/mmm (191) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.38 K Uncertainty = 115.85 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/cost_table.out Collected 75 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 75 Total wall time = 27:30:23 Total seconds = 99023 Total GPU hours = 27.51 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2879.377002896785 STD_LMP = 115.84507972026734 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.54064497 PBE_energy_eV_per_atom = -7.54080254 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.30026105 PBE_energy_eV_per_atom = -7.31891632 DH_LMP_raw_PBE = 0.24038392 eV/atom DH_LMP_PBE = 0.01856762 eV/atom DH_PBE = 0.00006991 eV/atom Cp_solid_PBE = 2.69568427e-04 eV/atom/K Cp_liquid_PBE = 8.15013889e-04 eV/atom/K Cp_avg_PBE = 4.04352640e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.22188621 eV/atom MT_PBE = 10.84091607 K