======================================================================================================= 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 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/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 = 858.732891 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 = 35609.032000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -6166.481047 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 12913.413340 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 5219.961620 New scale = 1.01 ============================== Iteration 5 Current scale = 1.01 Pressure = -6865.637929 Step reduced to 0.00125 New scale = 1.00875 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 26609.815500 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -12248.401520 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = 8832.416300 Step reduced to 0.0025 New scale = 1.01625 ============================== Iteration 4 Current scale = 1.01625 Pressure = 1703.540694 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 28077.926810 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = -8526.675736 Step reduced to 0.005 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = 11299.899537 Step reduced to 0.0025 New scale = 1.0237500000000002 ============================== Iteration 4 Current scale = 1.0237500000000002 Pressure = 3416.501125 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/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 = 6627.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.8316022584531 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 55585.070700 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = 29876.953900 New scale = 1.0437500000000002 ============================== Iteration 3 Current scale = 1.0437500000000002 Pressure = 6772.884140 New scale = 1.0537500000000002 ============================== Iteration 4 Current scale = 1.0537500000000002 Pressure = -25300.496270 Step reduced to 0.005 New scale = 1.0487500000000003 ============================== Iteration 5 Current scale = 1.0487500000000003 Pressure = 9140.274490 Step reduced to 0.0025 New scale = 1.0512500000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/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 = 9734.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9754.1659159526243 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: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = 23765.247000 New scale = 1.0612500000000002 ============================== Iteration 2 Current scale = 1.0612500000000002 Pressure = 8863.967700 New scale = 1.0712500000000003 ============================== Iteration 3 Current scale = 1.0712500000000003 Pressure = 3566.749650 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/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 = 14278.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14260.861077397583 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: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = 19071.357400 New scale = 1.0612500000000002 ============================== Iteration 2 Current scale = 1.0612500000000002 Pressure = 4981.251100 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13752.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13800.434169616792 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 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 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = -8563.777280 Step reduced to 0.005 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = 6606.556370 Step reduced to 0.0025 New scale = 1.0587500000000003 ============================== Iteration 3 Current scale = 1.0587500000000003 Pressure = 8235.445380 New scale = 1.0612500000000002 ============================== Iteration 4 Current scale = 1.0612500000000002 Pressure = -7559.270397 Step reduced to 0.00125 New scale = 1.0600000000000003 ============================== Iteration 5 Current scale = 1.0600000000000003 Pressure = -4596.627650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -5578.672339 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -2188.633360 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 3519.69794594672 STD_LMP = 110.63407671402703 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.97317406 PBE_energy_eV_per_atom = -9.00722095 N_solid_PBE = 5 SEM_lammps_solid_PBE = 9.56570862e-03 eV/atom SEM_PBE_solid = 9.71312504e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.71928802 PBE_energy_eV_per_atom = -8.75236188 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 6.63806500e-03 eV/atom SEM_PBE_liquid = 6.72762542e-03 eV/atom DH_LMP_raw_PBE = 0.25388604 eV/atom DH_LMP_PBE = 0.11709687 eV/atom DH_PBE = 0.11806990 eV/atom STD_DH_LMP_PBE = 1.16433109e-02 eV/atom STD_DH_PBE = 1.18154874e-02 eV/atom COV_DH_PBE_LMP = 1.36836041e-04 (eV/atom)^2 Cp_solid_PBE = 4.27466146e-04 eV/atom/K Cp_liquid_PBE = 4.27466146e-04 eV/atom/K Cp_avg_PBE = 4.27466146e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.25485906 eV/atom MT_PBE = 3548.94508027 K STD_PBE = 117.42699105 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3519.69794594672 STD_LMP = 110.63407671402703 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.97317406 R2SCAN_energy_eV_per_atom = -31.95142441 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 9.56570862e-03 eV/atom SEM_R2SCAN_solid = 1.15094043e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.71928802 R2SCAN_energy_eV_per_atom = -31.66284279 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 6.63806500e-03 eV/atom SEM_R2SCAN_liquid = 7.16450975e-03 eV/atom DH_LMP_raw_R2SCAN = 0.25388604 eV/atom DH_LMP_R2SCAN = 0.11709687 eV/atom DH_R2SCAN = 0.15179246 eV/atom STD_DH_LMP_R2SCAN = 1.16433109e-02 eV/atom STD_DH_R2SCAN = 1.35571600e-02 eV/atom COV_DH_R2SCAN_LMP = 1.55550361e-04 (eV/atom)^2 Cp_solid_R2SCAN = 4.27466146e-04 eV/atom/K Cp_liquid_R2SCAN = 4.27466146e-04 eV/atom/K Cp_avg_R2SCAN = 4.27466146e-04 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.28858163 eV/atom MT_R2SCAN = 4562.57782006 K STD_R2SCAN = 167.59065146 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -2221.761390 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0712500000000003 ============================== Iteration 1 Current scale = 1.0712500000000003 Pressure = -1195.972240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0712500000000003 ============================== Iteration 1 Current scale = 1.0712500000000003 Pressure = 2439.316580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0712500000000003 ============================== Iteration 1 Current scale = 1.0712500000000003 Pressure = 2664.698710 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 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 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3580.90 K Uncertainty = 10202.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3580.9031413758421 10247.960745329354 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 === 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: 1 MD duplicate(s) at 4000.00003200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0712500000000003 ============================== Iteration 1 Current scale = 1.0712500000000003 Pressure = 15507.108490 New scale = 1.0812500000000003 ============================== Iteration 2 Current scale = 1.0812500000000003 Pressure = 179.187730 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: sol = 10 liquid = 4 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 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3579.78 K Uncertainty = 10800.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3579.7819168637184 10846.852782420883 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 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 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0812500000000003 ============================== Iteration 1 Current scale = 1.0812500000000003 Pressure = 5570.061120 New scale = 1.0912500000000003 ============================== Iteration 2 Current scale = 1.0912500000000003 Pressure = 1106.970880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0912500000000003 ============================== Iteration 1 Current scale = 1.0912500000000003 Pressure = 297.656030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0912500000000003 ============================== Iteration 1 Current scale = 1.0912500000000003 Pressure = -5082.912940 Step reduced to 0.005 New scale = 1.0862500000000004 ============================== Iteration 2 Current scale = 1.0862500000000004 Pressure = 4344.788950 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.68 K Uncertainty = 110.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3519.4226794997062 110.90779849776608 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 current fit 1 3519.4226794997062 110.90779849776608 possibilities: current fit 0 3519.4226794997062 110.90779849776608 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 -9.533877 0.127970 995.201900 15.374153 -7636.276655 0.00000118 up 2.340e-08 P1 (1) 1500/1 -9.460824 0.191964 1492.876960 15.568678 2228.149077 -0.00000070 down 8.310e-08 2000/1 -9.379358 0.258753 2012.283575 15.885125 5618.906593 -0.00000376 down 2.480e-09 P1 (1) 2800/1 -9.166886 0.357484 2780.094610 16.785636 4725.860543 -0.00000981 down 1.250e-07 P1 (1) 3200/1 -8.985471 0.413319 3214.316175 18.101549 -20497.361675 -0.00001070 down 1.260e-06 P1 (1) 3200/2 -8.998548 0.416704 3240.643725 17.985743 -22394.247665 -0.00001041 down 1.970e-07 P1 (1) 3200/3 -9.021855 0.410519 3192.541610 17.312447 9803.945116 -0.00000089 down 1.090e-07 P1 (1) 3200/4 -9.052947 0.421336 3276.660065 17.349735 -2436.547810 -0.00000690 down 1.040e-07 P1 (1) 3600/1 -8.749218 0.459116 3570.474055 19.509003 11195.488372 0.00001130 up 6.760e-05 P1 (1) 3600/2 -8.735697 0.456311 3548.654795 19.754239 6249.709476 0.00000860 up 2.210e-05 P1 (1) 3600/3 -8.735846 0.462486 3596.680530 19.738566 7305.702473 0.00000628 up 3.970e-05 P1 (1) 3600/4 -8.850825 0.462135 3593.950075 18.489691 -6288.967335 -0.00000026 down 1.670e-06 P1 (1) 4000/1 -8.654360 0.515993 4012.794940 20.327498 16704.392700 0.00000751 up 7.500e-05 P1 (1) 4000/2 -8.636761 0.514438 4000.701140 20.649366 6564.075163 0.00000620 up 5.120e-05 P1 (1) 4000/3 -8.671747 0.516766 4018.807355 20.510679 13269.302600 -0.00000199 down 8.730e-05 P1 (1) 4000/4 -8.657333 0.514766 4003.256245 20.398915 7443.130855 0.00000397 up 5.270e-05 P1 (1) 500/1 -9.606432 0.063917 497.071894 15.024208 1454.886389 0.00000018 up 5.220e-09 Fm-3m (225) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.70 K Uncertainty = 110.63 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/51fbbefd-21bc-4356-b9e3-7b6c47f5fb7f/ThO2/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 59 Total wall time = 1:53:46 Total seconds = 6826 Total GPU hours = 1.90 ====================================