======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -4.5731648399999996 6.4674312799999996 -7.9209526800000001 -9.1463256400000006 -6.4674312399999998 0.0000000000000000 -4.5731648399999996 6.4674312799999996 7.9209526800000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.202 11.202 11.202 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -3.6444501978209649E-002 -7.2889004407225802E-002 -3.6444501978209649E-002 5.1540290187967991E-002 -5.1540312953697147E-002 5.1540290187967991E-002 -6.3123720112919543E-002 0.0000000000000000 6.3123720112919543E-002 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps ['Th', 'O'] elements: ['Th', 'O'] counts: [32, 64] solid atom IDs: 1:96 liquid atom IDs: 97:192 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -3195.880742 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 = 30025.854400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -14640.930480 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 6865.027052 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -3449.142389 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 33202.843800 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -5928.353729 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 10923.029680 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 3102.776930 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 26643.719120 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -4862.926680 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6622.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.3952527933379 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 42651.511560 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 19146.018950 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -3653.499760 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9728.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9750.3239233480053 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 32139.247394 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 11603.676810 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = -1906.050740 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/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 = 12750.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12746.843673435444 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: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 36791.997800 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = 11962.171976 New scale = 1.0850000000000002 ============================== Iteration 3 Current scale = 1.0850000000000002 Pressure = 5673.684610 New scale = 1.0950000000000002 ============================== Iteration 4 Current scale = 1.0950000000000002 Pressure = -6013.301676 Step reduced to 0.005 New scale = 1.0900000000000003 ============================== Iteration 5 Current scale = 1.0900000000000003 Pressure = 3990.196820 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17705.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17662.129975471493 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 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0900000000000003 ============================== Iteration 1 Current scale = 1.0900000000000003 Pressure = -7302.322900 Step reduced to 0.005 New scale = 1.0850000000000004 ============================== Iteration 2 Current scale = 1.0850000000000004 Pressure = -9132.717605 New scale = 1.0800000000000005 ============================== Iteration 3 Current scale = 1.0800000000000005 Pressure = 1118.532900 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17718.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17751.668752619476 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -922.335650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 5948.335350 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = -8174.722470 Step reduced to 0.005 New scale = 1.0700000000000003 ============================== Iteration 3 Current scale = 1.0700000000000003 Pressure = -9032.815970 New scale = 1.0650000000000004 ============================== Iteration 4 Current scale = 1.0650000000000004 Pressure = 2498.511150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = 15525.849940 New scale = 1.0750000000000004 ============================== Iteration 2 Current scale = 1.0750000000000004 Pressure = 4781.569000 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0800000000000005 ============================== Iteration 1 Current scale = 1.0800000000000005 Pressure = 8470.159600 New scale = 1.0900000000000005 ============================== Iteration 2 Current scale = 1.0900000000000005 Pressure = -15937.551332 Step reduced to 0.005 New scale = 1.0850000000000006 ============================== Iteration 3 Current scale = 1.0850000000000006 Pressure = -3849.784150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0850000000000006 ============================== Iteration 1 Current scale = 1.0850000000000006 Pressure = 7378.651600 New scale = 1.0950000000000006 ============================== Iteration 2 Current scale = 1.0950000000000006 Pressure = -7119.398110 Step reduced to 0.005 New scale = 1.0900000000000007 ============================== Iteration 3 Current scale = 1.0900000000000007 Pressure = 4392.816400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0900000000000007 ============================== Iteration 1 Current scale = 1.0900000000000007 Pressure = -6730.262750 Step reduced to 0.005 New scale = 1.0850000000000009 ============================== Iteration 2 Current scale = 1.0850000000000009 Pressure = -3155.603000 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 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 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3233.97 K Uncertainty = 406.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3234.6459960335933 408.21750332067660 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 3 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 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: 1.0750000000000004 ============================== Iteration 1 Current scale = 1.0750000000000004 Pressure = -13027.760304 Step reduced to 0.005 New scale = 1.0700000000000005 ============================== Iteration 2 Current scale = 1.0700000000000005 Pressure = -1363.620510 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 1 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3393.19 K Uncertainty = 271.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3393.7003671198140 269.96910983254878 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 1 3 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = -8052.851050 Step reduced to 0.005 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = 5014.764730 Step reduced to 0.0025 New scale = 1.0675000000000006 ============================== Iteration 3 Current scale = 1.0675000000000006 Pressure = -9445.103980 Step reduced to 0.00125 New scale = 1.0662500000000006 ============================== Iteration 4 Current scale = 1.0662500000000006 Pressure = -5514.753510 New scale = 1.0650000000000006 ============================== Iteration 5 Current scale = 1.0650000000000006 Pressure = -3220.211090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = -11759.281050 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -11186.867220 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = -1256.046448 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 = 360.486856 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 8 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 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3518.70 K Uncertainty = 106.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3518.7885704895862 106.43743775511901 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 4 4 4400 0 1 1 current fit 1 3518.7885704895862 106.43743775511901 possibilities: current fit 0 3518.7885704895862 106.43743775511901 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 -9.526514 0.129062 1003.692524 15.312912 -7214.990780 0.00000116 up 2.000e-08 1500/1 -9.452654 0.191303 1487.736420 15.507643 5705.103140 -0.00000404 down 5.730e-08 2000/1 -9.374311 0.259577 2018.686175 15.806225 7932.773667 -0.00000258 down 2.650e-09 2800/1 -9.166290 0.357776 2782.364610 16.830765 -4748.108082 -0.00000859 down 2.490e-08 3200/1 -8.917604 0.413064 3212.336845 18.144407 -8920.910465 -0.00000604 down 1.140e-06 3200/2 -8.924558 0.412540 3208.254850 18.319409 -10942.302700 -0.00000886 down 5.480e-07 3200/3 -9.007025 0.410798 3194.709855 17.505161 -4524.319741 -0.00000730 down 2.240e-07 3200/4 -9.011629 0.412328 3206.612710 17.385068 1065.170222 -0.00000116 down 2.100e-07 3600/1 -8.799892 0.462751 3598.744465 18.795332 -2533.508325 0.00000632 up 2.820e-06 3600/2 -8.798409 0.453701 3528.361860 18.756190 2755.546000 0.00000727 up 3.230e-06 3600/3 -8.744309 0.466531 3628.139740 19.385004 13735.239610 0.00001106 up 7.250e-05 3600/4 -8.715521 0.462875 3599.706600 19.973477 12481.765018 0.00000746 up 6.680e-05 4000/1 -8.625413 0.511769 3979.946370 20.313105 16215.189250 0.00000774 up 5.280e-05 4000/2 -8.650733 0.512758 3987.635865 20.427516 15743.946855 0.00000175 up 7.720e-05 4000/3 -8.620752 0.508289 3952.881180 20.659569 5100.938700 0.00000731 up 5.690e-05 4000/4 -8.629196 0.512159 3982.980840 20.644225 7065.975910 0.00000511 up 9.680e-05 4400/1 -8.559609 0.564972 4393.696005 20.918164 14781.787100 0.00000677 up 9.980e-05 500/1 -9.598499 0.064579 502.224462 14.958556 2522.736909 -0.00000009 down 1.610e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 8 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 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3518.79 K Uncertainty = 106.66 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/87761f0e-ffd6-40ae-a265-04a82de093ed/ThO2/Dir_lammps/cost_table.out Collected 69 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 69 Total wall time = 34:05:28 Total seconds = 122728 Total GPU hours = 34.09 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3518.79186579745 STD_LMP = 106.65967500005627 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.92695125 PBE_energy_eV_per_atom = -8.96071280 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.72540399 PBE_energy_eV_per_atom = -8.75086696 DH_LMP_raw_PBE = 0.20154726 eV/atom DH_LMP_PBE = 0.12780075 eV/atom DH_PBE = 0.13609933 eV/atom Cp_solid_PBE = 2.58621618e-04 eV/atom/K Cp_liquid_PBE = 2.02294054e-04 eV/atom/K Cp_avg_PBE = 2.30457836e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.20984584 eV/atom MT_PBE = 3747.28030673 K