======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 22 10 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 22 10 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps ['N', 'C', 'Zr'] elements: ['N', 'C', 'Zr'] counts: [22, 10, 32] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -12686.303130 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 16375.391100 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 1690.289019 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 22835.808600 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -33534.102200 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -6909.370930 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 22835.805100 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 7620.112490 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 19910.686260 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -32847.634300 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -7647.878930 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 19910.680390 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 5717.794400 New scale = 1.0075 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 18224.041900 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -31863.932840 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -7703.700980 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 18223.962700 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 5141.400580 New scale = 1.0125000000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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 = 6620.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6622.8530873935606 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: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 23762.287600 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -24825.959460 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 611.905014 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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 = 9724.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9738.3843188530718 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 42738.330100 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -1838.513900 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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 = 12772.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12760.303743490713 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 35621.597100 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -3163.925320 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4570.87 K Uncertainty = 15758.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4570.8739907999998 15749.091458287023 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 5200.0 K 5200, 5200, 1 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 35524.609900 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 16862.105900 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -2447.516556 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4558.44 K Uncertainty = 20823.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4558.4358247529999 20764.755123629820 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4800.0000000000000 K 4800, 4800, 1 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 29565.065700 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 1833.870900 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 5007.34 K Uncertainty = 19558.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 5007.3375123999995 19589.905602603143 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 4800 1 0 1 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 5200.0000000000000 K 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 3871.247470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1200 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 32248.345500 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = 934.349803 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1300 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 2359.059560 Converged! Now running full trajectory... Completed! ============================== 5200, 5200, 4 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1100 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 35937.081900 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = 5358.470550 New scale = 1.0775000000000003 ============================== Iteration 3 Current scale = 1.0775000000000003 Pressure = 4519.662600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5200 1200 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 36948.351200 New scale = 1.0875000000000004 ============================== Iteration 2 Current scale = 1.0875000000000004 Pressure = -1472.635500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5200 1300 ... Using scale from current temperature folder: 1.0875000000000004 ============================== Iteration 1 Current scale = 1.0875000000000004 Pressure = 17364.709600 New scale = 1.0975000000000004 ============================== Iteration 2 Current scale = 1.0975000000000004 Pressure = 7525.699350 New scale = 1.1075000000000004 ============================== Iteration 3 Current scale = 1.1075000000000004 Pressure = -12181.137600 Step reduced to 0.005 New scale = 1.1025000000000005 ============================== Iteration 4 Current scale = 1.1025000000000005 Pressure = -7326.801210 New scale = 1.0975000000000006 ============================== Iteration 5 Current scale = 1.0975000000000006 Pressure = 3578.650340 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 2 | 2 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4805.27 K Uncertainty = 1665.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4805.2679318563041 1680.2281479752037 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 4800 2 2 4 5200 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 5200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -5845.429666 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 35534.321300 Step reduced to 0.0025 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 5851.361917 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = 11919.818900 New scale = 1.0400000000000003 ============================== Iteration 5 Current scale = 1.0400000000000003 Pressure = -11943.518865 Step reduced to 0.00125 New scale = 1.0387500000000003 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0387500000000003 ============================== Iteration 1 Current scale = 1.0387500000000003 Pressure = 2497.938790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0387500000000003 ============================== Iteration 1 Current scale = 1.0387500000000003 Pressure = 724.550690 Converged! Now running full trajectory... Completed! ============================== 4800, 4800, 4 Adaptive temp step = 100 4800 4800, 4800, 4 Adaptive temp step = 100 4800 5200, 5200, 4 Adaptive temp step = 100 5200 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 2 | 2 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4805.61 K Uncertainty = 140.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4807.3410651556896 142.60607297234961 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 4 0 4 4800 2 2 4 5200 0 4 4 current fit 1 4807.3410651556896 142.60607297234961 possibilities: current fit 0 4807.3410651556896 142.60607297234961 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 -9.900923 0.127719 995.853988 12.899697 -1093.458036 0.00000047 up 2.780e-09 P1 (1) 1500/1 -9.832795 0.191468 1492.923825 13.077905 -2223.872686 0.00000026 up 3.330e-09 P1 (1) 2000/1 -9.764410 0.258017 2011.822605 13.239773 3284.706991 -0.00000129 down 3.770e-08 P1 (1) 2800/1 -9.638220 0.363133 2831.443210 13.604457 -3293.345225 0.00000250 up 7.300e-08 P1 (1) 3600/1 -9.496213 0.460999 3594.525940 13.994446 -981.524101 -0.00000031 down 9.440e-08 P1 (1) 4400/1 -9.208157 0.556116 4336.178690 15.023406 -21181.336095 0.00000502 up 1.400e-07 P1 (1) 4400/2 -9.283967 0.572274 4462.163160 14.589002 358.563049 0.00000709 up 1.030e-08 P1 (1) 4400/3 -9.225406 0.561682 4379.574125 14.742590 1431.762672 0.00001075 up 2.060e-07 P1 (1) 4400/4 -9.138692 0.547644 4270.121650 15.033969 12558.450650 0.00002091 up 1.970e-07 P1 (1) 4800/1 -8.891922 0.614238 4789.366940 15.620873 31209.079985 0.00004704 up 3.850e-07 P1 (1) 4800/2 -8.924109 0.597536 4659.136040 15.363754 39112.810350 0.00004614 up 1.210e-06 P1 (1) 4800/3 -8.587637 0.602749 4699.782635 16.379232 59999.608000 0.00006972 up 8.070e-05 P1 (1) 4800/4 -8.638729 0.614654 4792.609200 16.196659 65242.991650 0.00007634 up 8.940e-05 P1 (1) 500/1 -9.968464 0.064571 503.476068 12.722890 1008.480521 0.00000014 up 3.770e-09 P1 (1) 5200/1 -8.479859 0.654210 5101.043620 17.440800 35846.910763 0.00002088 up 1.190e-04 P1 (1) 5200/2 -8.465132 0.670314 5226.610835 17.987601 20580.492640 0.00001079 up 1.830e-04 P1 (1) 5200/3 -8.457988 0.671635 5236.906570 18.166868 18525.560902 0.00000880 up 1.510e-04 P1 (1) 5200/4 -8.415582 0.661803 5160.249060 18.375706 7398.985937 0.00001185 up 1.660e-04 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 2 | 2 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4807.16 K Uncertainty = 142.28 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/cc7d4676-a02a-400f-83d8-0df499ef6d45/N22C10Zr32/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 = 6:49:29 Total seconds = 24569 Total GPU hours = 6.82 ====================================