======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: -6.6417341599999995 -9.3928288000000002 7.6692112399999992 -3.3208685800000000 9.3928289199999995 9.5865202600000003 -12.176514940000001 3.1309429600000001 -5.7519146400000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.826 13.826 13.826 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -3.1937631946818944E-002 -1.1406308528774183E-002 -6.1593969292359205E-002 -5.1619017704093627E-002 5.0005899046503752E-002 1.4517846453094986E-002 3.9512556546895283E-002 5.1366322743097916E-002 -3.5561300254450250E-002 In SUPER-cell, number of atoms: 66 132 total: 198 POSCAR_STRCT atoms = 198 Accepted radius = 14 with 198 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps ['Np', 'O'] elements: ['Np', 'O'] counts: [66, 132] solid atom IDs: 1:198 liquid atom IDs: 199:396 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 = -3123.676290 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 = 39539.235400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -221.979030 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 45535.265400 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 11388.936870 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -10419.192910 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = 3884.753360 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 44356.378540 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 28539.097590 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = 10803.437770 New scale = 1.0550000000000002 ============================== Iteration 4 Current scale = 1.0550000000000002 Pressure = -8065.954470 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 5 Current scale = 1.0500000000000003 Pressure = 1704.784540 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/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 = 6625.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6612.5645143974270 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: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 20664.502020 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 13142.415800 New scale = 1.0700000000000003 ============================== Iteration 3 Current scale = 1.0700000000000003 Pressure = 2945.955300 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10793.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10817.789778993643 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 9693.888710 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 900.749540 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10872.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10876.149131449507 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 1118.971820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -30.035890 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2037.5651352456625 STD_LMP = 44.07330415703115 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2037.5651352456625 STD_LMP = 44.07330415703115 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -4286.179832 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -2371.124618 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -1822.342880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -3637.490630 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 3 | 1 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2102.05 K Uncertainty = 320.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2102.7868416987667 320.54916116421236 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -19912.872160 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -10138.681916 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -3120.573060 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 4507.460030 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7b262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2048.28 K Uncertainty = 104.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2048.2454898143928 104.62258444847900 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 0 1 1 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -15938.723509 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -5916.048628 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.04000000000Pressure = 4773.555020 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 1683.562550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 6759.990200 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -6022.827747 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -268.714010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -1098.420770 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 ---------------------------------------------================================= Melting Point Fit (MPFit) ==================================== Tm = 2031.98 K Uncertainty = 52.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2032.3193912851291 51.967298698573174 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 8177.161330 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -12501.587090 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -4382.791430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -1354.406270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -2672.664551 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2037.54 K Uncertainty = 44.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2037.4651396352917 44.157519888978733 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 current fit 1 2037.4651396352917 44.157519888978733 possibilities: current fit 0 2037.4651396352917 44.157519888978733 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 -10.609422 0.128783 998.828415 13.653681 -8235.378310 0.00000149 up 9.570e-09 P1 (1) 1500/1 -10.538895 0.192193 1490.634885 13.696440 19415.925655 -0.00000558 down 6.760e-08 P1 (1) 1750/1 -10.483771 0.226488 1756.622970 13.897499 20960.513450 -0.00001432 down 3.970e-07 P1 (1) 1875/1 -10.384363 0.245476 1903.891275 14.692948 -10142.513930 -0.00001454 down 3.740e-07 P1 (1) 1875/2 -10.419297 0.249734 1936.917660 14.478385 -8997.281250 -0.00001964 down 2.190e-06 P1 (1) 1875/3 -10.417953 0.242800 1883.136140 14.326141 7620.730937 -0.00001509 down 5.330e-07 P1 (1) 1875/4 -10.421823 0.244337 1895.055500 14.304823 8511.172911 -0.00001540 down 1.120e-09 P1 (1) 2000/1 -10.345558 0.262158 2033.273475 15.110319 -24249.432410 -0.00001971 down 9.960e-08 P1 (1) 2000/2 -10.245739 0.260133 2017.574065 15.869582 -9632.614550 0.00000111 up 1.190e-06 P1 (1) 2000/3 -10.288413 0.260395 2019.605085 15.470392 -21417.551500 -0.00000795 down 1.110e-06 P1 (1) 2000/4 -10.238441 0.254932 1977.229580 15.855679 -3053.892095 0.00000249 up 5.080e-06 P1 (1) 2200/1 -10.209880 0.279232 2165.698790 15.876302 -11949.083515 0.00000057 up 4.130e-06 P1 (1) 2200/2 -10.179931 0.280786 2177.753710 16.197281 5410.436720 0.00000560 up 3.810e-06 P1 (1) 2200/3 -10.195242 0.279745 2169.677225 16.125175 -5343.652687 0.00000147 up 9.730e-06 P1 (1) 2200/4 -10.186262 0.283664 2200.074015 16.000602 4532.510225 0.00000213 up 6.530e-06 P1 (1) 2400/1 -10.115786 0.305010 2365.632850 16.488251 982.130562 0.00000493 up 1.790e-05 P1 (1) 2400/2 -10.100820 0.306694 2378.696180 16.609085 4546.586651 0.00000887 up 1.130e-05 P1 (1) 2400/3 -10.097569 0.305896 2372.508830 16.542648 7879.654440 0.00000919 up 1.350e-05 P1 (1) 2400/4 -10.103066 0.307294 2383.351980 16.493796 10916.007676 0.00000932 up 1.320e-05 P1 (1) 2800/1 -9.977303 0.357161 2770.111835 17.561092 14274.198267 0.00000638 up 5.300e-05 P1 (1) 500/1 -10.686360 0.064752 502.212774 13.273280 4044.440802 -0.00000019 down 2.620e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2037.57 K Uncertainty = 44.07 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/f4deb262-7f1a-4733-885c-af42acc7fced/NpO2/Dir_lammps/cost_table.out Collected 61 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 61 Total wall time = 2:59:48 Total seconds = 10788 Total GPU hours = 3.00 ====================================