======================================================================================================= 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: 9.3485938799999992 8.7388600000002370E-003 6.6211744599999998 -4.6682984000000003 8.1004811399999994 6.6201373800000001 -4.6722684399999999 -8.0926356399999992 6.6076205199999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.456 11.456 11.445 90.000 90.000 89.886 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 7.1306204378938559E-002 -3.5713598316661738E-002 -3.5671221034789501E-002 -5.6402627766930588E-005 6.1724475685063021E-002 -6.1784882450413414E-002 5.0351753914016868E-002 5.0343413712789713E-002 5.0446592234304463E-002 In SUPER-cell, number of atoms: 128 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps ['Fe'] elements: ['Fe'] counts: [128] solid atom IDs: 1:128 liquid atom IDs: 129:256 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 = -10257.133330 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 10383.476630 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -144.214664 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 = 41802.572800 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = 1964.693180 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0074999999999998 ============================== Iteration 1 Current scale = 1.0074999999999998 Pressure = 53554.917900 New scale = 1.0174999999999998 ============================== Iteration 2 Current scale = 1.0174999999999998 Pressure = 21632.352660 New scale = 1.0274999999999999 ============================== Iteration 3 Current scale = 1.0274999999999999 Pressure = -6247.501750 Step reduced to 0.005 New scale = 1.0225 ============================== Iteration 4 Current scale = 1.0225 Pressure = 5383.714500 Step reduced to 0.0025 New scale = 1.025 ============================== Iteration 5 Current scale = 1.025 Pressure = 1291.074916 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.025 ============================== Iteration 1 Current scale = 1.025 Pressure = 27554.643530 New scale = 1.035 ============================== Iteration 2 Current scale = 1.035 Pressure = -615.847390 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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 = 6634.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6622.4715135285996 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: 1.035 ============================== Iteration 1 Current scale = 1.035 Pressure = 31782.466770 New scale = 1.045 ============================== Iteration 2 Current scale = 1.045 Pressure = 5898.551190 New scale = 1.055 ============================== Iteration 3 Current scale = 1.055 Pressure = -15477.112680 Step reduced to 0.005 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = 1951.963250 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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 = 10801.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10822.465064921353 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: 1.035 ============================== Iteration 1 Current scale = 1.035 Pressure = 16493.251710 New scale = 1.045 ============================== Iteration 2 Current scale = 1.045 Pressure = -6936.172079 Step reduced to 0.005 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 7100.473600 Step reduced to 0.0025 New scale = 1.0425 ============================== Iteration 4 Current scale = 1.0425 Pressure = -2039.599900 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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 = 10883.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10854.142770001170 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: 1.035 ============================== Iteration 1 Current scale = 1.035 Pressure = 164.861012 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.035 ============================== Iteration 1 Current scale = 1.035 Pressure = 1620.497230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.035 ============================== Iteration 1 Current scale = 1.035 Pressure = 859.989780 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: 1.0425 ============================== Iteration 1 Current scale = 1.0425 Pressure = -2496.221560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0425 ============================== Iteration 1 Current scale = 1.0425 Pressure = 959.856568 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0425 ============================== Iteration 1 Current scale = 1.0425 Pressure = -7.968573 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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 = 2102.02 K Uncertainty = 319.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2103.3822114434220 323.09849425122752 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: 1.035 ============================== Iteration 1 Current scale = 1.035 Pressure = -14028.041390 Step reduced to 0.005 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -4049.052950 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: 1.035 ============================== Iteration 1 Current scale = 1.035 Pressure = 6708.524636 New scale = 1.045 ============================== Iteration 2 Current scale = 1.045 Pressure = -15927.715770 Step reduced to 0.005 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = -3837.148757 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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 = 2048.01 K Uncertainty = 103.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2048.1161668258619 103.57474771684578 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: 1.035 ============================== Iteration 1 Current scale = 1.035 Pressure = -7318.475138 Step reduced to 0.005 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 6335.295226 Step reduced to 0.0025 New scale = 1.0325 ============================== Iteration 3 Current scale = 1.0325 Pressure = 1321.092090 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1824.843975 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2890.103460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 428.685494 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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 = 2031.99 K Uncertainty = 51.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2032.0047678006044 51.906394413541584 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: 1.0325 ============================== Iteration 1 Current scale = 1.0325 Pressure = -387.105640 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 2037.8243335148545 STD_LMP = 44.37979533801952 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.17370831 PBE_energy_eV_per_atom = -7.76344447 N_solid_PBE = 7 SEM_lammps_solid_PBE = 5.67573059e-03 eV/atom SEM_PBE_solid = 2.86651353e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.86764852 PBE_energy_eV_per_atom = -7.51241338 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 5.19880349e-03 eV/atom SEM_PBE_liquid = 7.91264786e-03 eV/atom DH_LMP_raw_PBE = 0.30605980 eV/atom DH_LMP_PBE = 0.23601537 eV/atom DH_PBE = 0.18098666 eV/atom STD_DH_LMP_PBE = 7.69684841e-03 eV/atom STD_DH_PBE = 8.41587167e-03 eV/atom COV_DH_PBE_LMP = 4.70687209e-05 (eV/atom)^2 Cp_solid_PBE = 3.74714844e-04 eV/atom/K Cp_liquid_PBE = 2.30607422e-04 eV/atom/K Cp_avg_PBE = 3.02661133e-04 eV/atom/K DeltaT_PBE = 231.43 K DH_raw_PBE = 0.25103109 eV/atom MT_PBE = 1562.69070168 K STD_PBE = 60.44665463 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 2037.8243335148545 STD_LMP = 44.37979533801952 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.17370831 R2SCAN_energy_eV_per_atom = -13.17164603 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 5.67573059e-03 eV/atom SEM_R2SCAN_solid = 3.81505816e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.86764852 R2SCAN_energy_eV_per_atom = -12.88800979 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 5.19880349e-03 eV/atom SEM_R2SCAN_liquid = 7.30204804e-03 eV/atom DH_LMP_raw_R2SCAN = 0.30605980 eV/atom DH_LMP_R2SCAN = 0.23601537 eV/atom DH_R2SCAN = 0.21359181 eV/atom STD_DH_LMP_R2SCAN = 7.69684841e-03 eV/atom STD_DH_R2SCAN = 8.23860269e-03 eV/atom COV_DH_R2SCAN_LMP = 4.99691058e-05 (eV/atom)^2 Cp_solid_R2SCAN = 3.74714844e-04 eV/atom/K Cp_liquid_R2SCAN = 2.30607422e-04 eV/atom/K Cp_avg_R2SCAN = 3.02661133e-04 eV/atom/K DeltaT_R2SCAN = 231.43 K DH_raw_R2SCAN = 0.28363625 eV/atom MT_R2SCAN = 1844.21294191 K STD_R2SCAN = 59.56289874 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0325 ============================== Iteration 1 Current scale = 1.0325 Pressure = 2304.105197 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0325 ============================== Iteration 1 Current scale = 1.0325 Pressure = 1403.689754 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/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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 = 2037.60 K Uncertainty = 44.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2037.5718993272162 44.187868423346359 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 2037.5718993272162 44.187868423346359 possibilities: current fit 0 2037.5718993272162 44.187868423346359 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 -8.339062 0.127391 989.401152 11.896524 -1096.768862 0.00000097 up 2.220e-08 Im-3m (229) 1500/1 -8.263490 0.190259 1477.683700 11.993351 21154.815950 -0.00000337 down 3.240e-08 1750/1 -8.211753 0.227375 1765.949580 12.232203 14468.626300 -0.00000876 down 7.270e-08 1875/1 -8.176600 0.245408 1906.002335 12.443194 5733.689747 -0.00001143 down 4.620e-08 1875/2 -8.187291 0.243815 1893.628610 12.327313 13945.163125 -0.00000879 down 5.120e-09 1875/3 -8.186880 0.243902 1894.306015 12.313741 15493.438400 -0.00000710 down 1.630e-08 P1 (1) 1875/4 -8.187036 0.244639 1900.035365 12.336426 13425.931855 -0.00000973 down 7.390e-08 P1 (1) 2000/1 -8.134043 0.258289 2006.042920 12.679053 -1893.837591 -0.00001422 down 3.500e-08 2000/2 -8.135202 0.258144 2004.921185 12.641891 476.918543 -0.00001174 down 9.800e-08 2000/3 -7.910260 0.256888 1995.162400 13.459283 -4700.914005 0.00000941 up 4.340e-05 P1 (1) 2000/4 -8.146046 0.262006 2034.913230 12.567844 5179.327274 -0.00000805 down 1.290e-07 P1 (1) 2200/1 -7.862569 0.283614 2202.737380 13.640148 -2631.532320 0.00000900 up 5.820e-05 P1 (1) 2200/2 -7.858259 0.281759 2188.329535 13.652100 -3302.060659 0.00000560 up 8.260e-05 P1 (1) 2200/3 -7.868910 0.281525 2186.515555 13.640266 -4484.977138 0.00000488 up 4.220e-05 P1 (1) 2200/4 -7.870457 0.282683 2195.503675 13.593852 -1962.979325 0.00000774 up 6.780e-05 P1 (1) 2400/1 -7.819412 0.306680 2381.887375 13.900159 -7095.959140 0.00000542 up 6.560e-05 P1 (1) 2400/2 -7.830912 0.307622 2389.202615 13.904039 -10563.586500 0.00000247 up 6.740e-05 P1 (1) 2400/3 -7.822842 0.306778 2382.643660 13.883256 -6987.588245 0.00000402 up 7.060e-05 P1 (1) 2400/4 -7.818292 0.306623 2381.442230 13.905177 -7175.284503 0.00000657 up 9.320e-05 P1 (1) 2800/1 -7.744035 0.355178 2758.550545 14.227795 -5831.415715 0.00000684 up 1.210e-04 P1 (1) 500/1 -8.411662 0.063604 493.992077 11.637015 -89.991069 0.00000014 up 3.890e-09 Im-3m (229) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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 = 2037.82 K Uncertainty = 44.38 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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 = 2:31:05 Total seconds = 9065 Total GPU hours = 2.52 ====================================