======================================================================================================= 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: 5.0200000000000244E-003 -1.1868000000001544E-002 18.276206999999999 5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002 -11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 18.276 19.692 11.371 90.339 90.032 90.075 In UNIT-cell, number of atoms: 76 140 8 32 total: 256 Inverse Matrix is: -1.5451518564932817E-005 -1.4994878485340577E-004 -8.7947541894305550E-002 3.5816766924268704E-005 5.0781568989737458E-002 2.6112486823639560E-004 5.4715975948401822E-002 3.3017157426059282E-005 2.4326474866784228E-005 In SUPER-cell, number of atoms: 76 140 8 32 total: 256 POSCAR_STRCT atoms = 256 Accepted radius = 11 with 256 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps ['Mo', 'Ru', 'Ta', 'W'] elements: ['Mo', 'Ru', 'Ta', 'W'] counts: [76, 140, 8, 32] solid atom IDs: 1:256 liquid atom IDs: 257:512 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 = -45339.753000 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -17577.822100 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 11241.574670 Step reduced to 0.0025 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = -3474.835370 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9924999999999999 ============================== Iteration 1 Current scale = 0.9924999999999999 Pressure = 33369.637800 New scale = 1.0025 ============================== Iteration 2 Current scale = 1.0025 Pressure = -29147.220300 Step reduced to 0.005 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 1217.056287 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 49050.620800 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -13170.472310 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = 17263.908877 Step reduced to 0.0025 New scale = 1.005 ============================== Iteration 4 Current scale = 1.005 Pressure = 2503.472030 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 27104.704030 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -27877.246700 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = -538.207374 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7241.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7239.7566594078444 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -11555.247070 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 2 Current scale = 1.0050000000000001 Pressure = 18460.109660 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 4565.820890 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6979.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6967.0273072615519 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -6889.167986 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 2 Current scale = 1.0050000000000001 Pressure = 21037.055800 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 6017.456430 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = -7036.577192 Step reduced to 0.00125 New scale = 1.00875 ============================== Iteration 5 Current scale = 1.00875 Pressure = -2586.619202 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/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 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6983.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6991.3927857297067 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 2173.232138 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 1102.985137 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 3189.696213 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 516.459802 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 670.593546 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 3977.603576 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1842.58 K Uncertainty = 6645.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1842.5794399999997 6643.0887505230930 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 3 1 4 1875 2 2 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 5517.186940 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -49181.370400 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = -22325.671800 New scale = 1.0050000000000001 ============================== Iteration 4 Current scale = 1.0050000000000001 Pressure = 6704.269540 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 5 Current scale = 1.0075 Pressure = -8368.399993 Step reduced to 0.00125 New scale = 1.00625 Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2832.273290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 5934.135463 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -46207.079800 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = -21011.536320 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = 2225.629848 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 3294.014360 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1883.80 K Uncertainty = 6600.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1883.7951410000001 6562.6751146792440 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 3 1 4 1875 2 2 4 2000 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = -2655.387396 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 193.944349 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = -4578.664850 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 13210.920200 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -38758.097500 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = -13793.914230 New scale = 1.0100000000000005 ============================== Iteration 4 Current scale = 1.0100000000000005 Pressure = 13488.744880 Step reduced to 0.0025 New scale = 1.0125000000000004 ============================== Iteration 5 Current scale = 1.0125000000000004 Pressure = 239.305869 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 1 | 3 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1869.50 K Uncertainty = 6813.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1869.5037714240002 6808.7784752449506 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 2 2 4 2000 1 3 4 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 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 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 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: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = -1974.161802 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 1926.538720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = -1211.050523 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1882.01 K Uncertainty = 77.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1882.0326675515571 78.083641936582211 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 2 2 4 2000 1 3 4 2200 0 4 4 current fit 1 1882.0326675515571 78.083641936582211 possibilities: current fit 1 1881.8651900852929 78.025066452542504 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 -10.202336 0.129045 1000.292790 15.536809 -1761.950935 -0.00000071 down 1.790e-07 P1 (1) 1500/1 -10.131576 0.193820 1502.389100 15.849741 -6976.813682 -0.00000527 down 1.230e-06 P1 (1) 1625/1 -10.132043 0.209538 1624.229420 15.779317 3171.283095 -0.00000489 down 4.250e-07 P1 (1) 1625/2 -10.129901 0.211088 1636.244115 15.800646 1214.467849 -0.00001044 down 7.570e-07 P1 (1) 1625/3 -10.129953 0.212130 1644.317305 15.830161 -3214.082576 -0.00000799 down 7.540e-07 P1 (1) 1625/4 -10.121489 0.209266 1622.118115 15.798656 5416.835896 -0.00000767 down 1.290e-06 P1 (1) 1750/1 -10.111150 0.228038 1767.630145 15.879743 -125.475230 -0.00000940 down 5.990e-07 P1 (1) 1750/2 -10.110441 0.225124 1745.043470 15.850792 3326.492372 -0.00000793 down 4.740e-06 P1 (1) 1750/3 -10.118260 0.228900 1774.316450 15.869310 -2644.731764 -0.00001156 down 6.300e-07 P1 (1) 1750/4 -10.107696 0.226935 1759.079840 15.902735 -1911.696751 -0.00000745 down 1.290e-07 P1 (1) 1875/1 -10.065329 0.243149 1884.767330 16.031830 2235.840553 -0.00000557 down 5.080e-06 P1 (1) 1875/2 -10.057115 0.242015 1875.975025 16.052140 2903.338460 -0.00000142 down 3.320e-06 P1 (1) 1875/3 -10.059453 0.240436 1863.734400 16.066631 -1622.930564 -0.00000483 down 2.380e-06 P1 (1) 1875/4 -10.082421 0.240882 1867.188925 15.959631 2965.118133 -0.00000814 down 2.910e-07 P1 (1) 2000/1 -10.029139 0.258236 2001.707720 16.163371 2389.312483 -0.00000153 down 5.960e-06 P1 (1) 2000/2 -10.055443 0.257278 1994.286985 16.063958 2618.658990 -0.00000659 down 1.560e-06 P1 (1) 2000/3 -10.038442 0.258291 2002.139095 16.141944 766.450906 -0.00000163 down 5.240e-06 P1 (1) 2000/4 -10.017133 0.255569 1981.037945 16.212944 155.023489 -0.00000054 down 8.680e-06 P1 (1) 2200/1 -9.964934 0.282865 2192.623070 16.426659 -785.906720 0.00000039 up 1.720e-05 P1 (1) 2200/2 -9.972966 0.282390 2188.935970 16.355347 3533.245799 0.00000248 up 8.240e-06 P1 (1) 2200/3 -9.974426 0.281770 2184.133080 16.314216 6940.703337 0.00000123 up 3.410e-06 P1 (1) 2200/4 -9.956921 0.284301 2203.753470 16.431988 673.587492 0.00000089 up 1.650e-05 P1 (1) 500/1 -10.257630 0.064370 498.959588 15.291201 -2160.232343 0.00000007 up 4.070e-08 ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1881.94 K Uncertainty = 77.80 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/82c744d3-33ec-485e-9658-548bac544b3e/Mo76Ru140Ta8W32/Dir_lammps/cost_table.out Collected 73 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 73 Total wall time = 29:41:20 Total seconds = 106880 Total GPU hours = 29.69 ====================================