======================================================================================================= 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: -5.6197795800000003 -7.9475697800000003 6.4891556799999996 -2.8098912900000004 7.9475698399999999 8.1114537499999990 -10.302931470000001 2.6491899399999999 -4.8668759100000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.699 11.699 11.699 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.7745486858054116E-002 -1.3480554772724579E-002 -7.2794795584300076E-002 -6.1005902054486985E-002 5.9099420596896948E-002 1.7157910441388063E-002 4.6697911884288207E-002 6.0707284913309192E-002 -4.2028120250460911E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps ['Zr', 'N'] elements: ['Zr', 'N'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -5981.140580 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23721.894300 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 8840.813560 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5981.146140 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 1428.501552 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 25729.218100 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -35003.250200 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -5892.753490 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 25729.262100 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 9884.048130 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 23135.501400 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -33910.416700 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -5340.628360 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 23144.968900 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 8458.265520 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 27430.594300 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -28361.186700 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = -4833.757110 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 6604.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.6167176117806 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: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 159293.827000 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = 100779.514000 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = 62355.730600 New scale = 1.0437500000000002 ============================== Iteration 4 Current scale = 1.0437500000000002 Pressure = 22449.077900 New scale = 1.0537500000000002 ============================== Iteration 5 Current scale = 1.0537500000000002 Pressure = -4004.916640 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 9724.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9736.0951213923217 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: 1.0537500000000002 ============================== Iteration 1 Current scale = 1.0537500000000002 Pressure = 46627.796900 New scale = 1.0637500000000002 ============================== Iteration 2 Current scale = 1.0637500000000002 Pressure = 1532.295331 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 12772.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12783.143682581749 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: 1.0637500000000002 ============================== Iteration 1 Current scale = 1.0637500000000002 Pressure = 34377.400300 New scale = 1.0737500000000002 ============================== Iteration 2 Current scale = 1.0737500000000002 Pressure = 23025.352900 New scale = 1.0837500000000002 ============================== Iteration 3 Current scale = 1.0837500000000002 Pressure = 11700.322130 New scale = 1.0937500000000002 ============================== Iteration 4 Current scale = 1.0937500000000002 Pressure = -5001.408130 Step reduced to 0.005 New scale = 1.0887500000000003 ============================== Iteration 5 Current scale = 1.0887500000000003 Pressure = -3267.535970 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 17735.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17709.672564629884 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: 1.0887500000000003 ============================== Iteration 1 Current scale = 1.0887500000000003 Pressure = -14720.840240 Step reduced to 0.005 New scale = 1.0837500000000004 ============================== Iteration 2 Current scale = 1.0837500000000004 Pressure = -891.867811 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 = 17772.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17706.832127393041 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: 1.0637500000000002 ============================== Iteration 1 Current scale = 1.0637500000000002 Pressure = -581.628354 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0637500000000002 ============================== Iteration 1 Current scale = 1.0637500000000002 Pressure = 15106.703710 New scale = 1.0737500000000002 ============================== Iteration 2 Current scale = 1.0737500000000002 Pressure = -7824.475231 Step reduced to 0.005 New scale = 1.0687500000000003 ============================== Iteration 3 Current scale = 1.0687500000000003 Pressure = 2216.437911 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0687500000000003 ============================== Iteration 1 Current scale = 1.0687500000000003 Pressure = -6588.759730 Step reduced to 0.005 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = 11606.224100 Step reduced to 0.0025 New scale = 1.0662500000000004 ============================== Iteration 3 Current scale = 1.0662500000000004 Pressure = 2527.650850 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: 1.0837500000000004 ============================== Iteration 1 Current scale = 1.0837500000000004 Pressure = -10575.403610 Step reduced to 0.005 New scale = 1.0787500000000005 ============================== Iteration 2 Current scale = 1.0787500000000005 Pressure = -5503.028200 New scale = 1.0737500000000006 ============================== Iteration 3 Current scale = 1.0737500000000006 Pressure = 4211.558400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0737500000000006 ============================== Iteration 1 Current scale = 1.0737500000000006 Pressure = 13294.850360 New scale = 1.0837500000000007 ============================== Iteration 2 Current scale = 1.0837500000000007 Pressure = -9157.601000 Step reduced to 0.005 New scale = 1.0787500000000008 ============================== Iteration 3 Current scale = 1.0787500000000008 Pressure = -4392.759720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0787500000000008 ============================== Iteration 1 Current scale = 1.0787500000000008 Pressure = -5702.852370 Step reduced to 0.005 New scale = 1.0737500000000009 ============================== Iteration 2 Current scale = 1.0737500000000009 Pressure = 8209.646120 Step reduced to 0.0025 New scale = 1.0762500000000008 ============================== Iteration 3 Current scale = 1.0762500000000008 Pressure = -2768.851800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/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 2800 | 1 | 0 | 1 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3658.38 K Uncertainty = 297.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3655.4741567577175 298.65849861003534 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 3 1 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: 1.0537500000000002 ============================== Iteration 1 Current scale = 1.0537500000000002 Pressure = 20501.681620 New scale = 1.0637500000000002 ============================== Iteration 2 Current scale = 1.0637500000000002 Pressure = -16398.692860 Step reduced to 0.005 New scale = 1.0587500000000003 ============================== Iteration 3 Current scale = 1.0587500000000003 Pressure = 6280.638160 Step reduced to 0.0025 New scale = 1.0612500000000002 ============================== Iteration 4 Current scale = 1.0612500000000002 Pressure = -8767.635290 Step reduced to 0.00125 New scale = 1.0600000000000003 ============================== Iteration 5 Current scale = 1.0600000000000003 Pressure = -10524.194560 New scale = 1.0587500000000003 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 /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3669.07 K Uncertainty = 183.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3668.7215465658824 183.11969686487453 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 3 1 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: 1.0587500000000003 ============================== Iteration 1 Current scale = 1.0587500000000003 Pressure = 3445.508739 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0587500000000003 ============================== Iteration 1 Current scale = 1.0587500000000003 Pressure = 2595.085000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0587500000000003 ============================== Iteration 1 Current scale = 1.0587500000000003 Pressure = 3059.371480 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 /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.86 K Uncertainty = 114.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3679.2310208601721 113.94475347409089 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 3 1 4 4000 0 4 4 4400 0 1 1 current fit 1 3679.2310208601721 113.94475347409089 possibilities: current fit 0 3679.2310208601721 113.94475347409089 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 -9.990754 0.128210 995.650710 12.640723 -314.186196 0.00000045 up 1.300e-08 P1 (1) 1500/1 -9.921053 0.191069 1483.790855 12.840393 -2772.712662 0.00000120 up 1.050e-08 P1 (1) 2000/1 -9.850319 0.254843 1979.046115 13.001776 1466.288762 0.00000033 up 5.460e-08 P1 (1) 2800/1 -9.734071 0.369543 2869.778480 13.093773 40869.538750 -0.00002995 down 2.800e-07 P1 (1) 3200/1 -9.587995 0.418125 3247.052205 14.056809 -39721.083350 -0.00004161 down 3.360e-07 P1 (1) 3200/2 -9.671294 0.413898 3214.228555 13.379364 22051.043315 -0.00003665 down 3.940e-07 P1 (1) 3200/3 -9.665754 0.410971 3191.496165 13.381222 22441.527195 -0.00003604 down 2.180e-07 P1 (1) 3200/4 -9.578658 0.415125 3223.760200 13.994833 -27688.065350 -0.00003889 down 3.470e-08 P1 (1) 3600/1 -9.234069 0.459629 3569.362910 15.374968 -8333.593540 -0.00000127 down 1.190e-06 P1 (1) 3600/2 -9.469411 0.462273 3589.899655 14.273842 -18794.142307 -0.00002935 down 1.160e-07 P1 (1) 3600/3 -9.381672 0.467307 3628.993455 14.756297 -37775.318350 -0.00002924 down 3.330e-07 P1 (1) 3600/4 -9.312893 0.465961 3618.540255 15.101972 -26289.573440 -0.00001313 down 7.760e-06 P1 (1) 4000/1 -8.919529 0.514243 3993.484550 16.865466 19368.028435 0.00001437 up 6.600e-05 P1 (1) 4000/2 -8.921672 0.509533 3956.904940 16.729993 25151.909040 0.00002375 up 7.200e-05 P1 (1) 4000/3 -8.915741 0.513931 3991.057340 16.923779 23556.396250 0.00001620 up 1.030e-04 P1 (1) 4000/4 -8.911234 0.517536 4019.053765 17.015335 19799.058962 0.00001524 up 8.050e-05 P1 (1) 4400/1 -8.821991 0.571502 4438.142020 17.673880 4648.311741 0.00000765 up 9.880e-05 P1 (1) 500/1 -10.057066 0.064734 502.706088 12.468916 10.522865 0.00000006 up 8.020e-10 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.46 K Uncertainty = 113.37 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/791b4903-bd9f-42cf-a911-ca7b583a9ae0/ZrN/Dir_lammps/cost_table.out Collected 74 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 74 Total wall time = 29:23:13 Total seconds = 105793 Total GPU hours = 29.39 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3679.4620507746827 STD_LMP = 113.37379144886928 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.53909481 PBE_energy_eV_per_atom = -9.63473625 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.98663000 PBE_energy_eV_per_atom = -9.12129408 DH_LMP_raw_PBE = 0.55246481 eV/atom DH_LMP_PBE = 0.39765982 eV/atom DH_PBE = 0.35863718 eV/atom Cp_solid_PBE = 1.88131062e-04 eV/atom/K Cp_liquid_PBE = 7.18358902e-04 eV/atom/K Cp_avg_PBE = 2.82196594e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.51344217 eV/atom MT_PBE = 3318.39385499 K