======================================================================================================= 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: 16 16 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: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps ['C', 'N', 'Nb'] elements: ['C', 'N', 'Nb'] counts: [16, 16, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = -47375.065700 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -14772.692180 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 18818.277040 Step reduced to 0.0025 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 964.737586 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 = 33009.865900 New scale = 1.0025 ============================== Iteration 2 Current scale = 1.0025 Pressure = -39541.297300 Step reduced to 0.005 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -5465.206510 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 33011.770900 Step reduced to 0.0025 New scale = 0.9949999999999999 ============================== Iteration 5 Current scale = 0.9949999999999999 Pressure = 13515.986280 New scale = 0.9974999999999998 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9974999999999998 ============================== Iteration 1 Current scale = 0.9974999999999998 Pressure = 52806.026900 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -12762.712600 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = 35253.601700 Step reduced to 0.0025 New scale = 1.005 ============================== Iteration 4 Current scale = 1.005 Pressure = 16139.281070 New scale = 1.0074999999999998 ============================== Iteration 5 Current scale = 1.0074999999999998 Pressure = -21488.704790 Step reduced to 0.00125 New scale = 1.0062499999999999 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0062499999999999 ============================== Iteration 1 Current scale = 1.0062499999999999 Pressure = 120042.946600 New scale = 1.0162499999999999 ============================== Iteration 2 Current scale = 1.0162499999999999 Pressure = 49383.463850 New scale = 1.0262499999999999 ============================== Iteration 3 Current scale = 1.0262499999999999 Pressure = -9142.252730 Step reduced to 0.005 New scale = 1.02125 ============================== Iteration 4 Current scale = 1.02125 Pressure = 17014.930020 Step reduced to 0.0025 New scale = 1.02375 ============================== Iteration 5 Current scale = 1.02375 Pressure = -396.319860 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/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 = 6623.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6622.7046139682534 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: 1.02375 ============================== Iteration 1 Current scale = 1.02375 Pressure = 56037.883610 New scale = 1.03375 ============================== Iteration 2 Current scale = 1.03375 Pressure = 14493.417460 New scale = 1.04375 ============================== Iteration 3 Current scale = 1.04375 Pressure = -23901.171980 Step reduced to 0.005 New scale = 1.03875 ============================== Iteration 4 Current scale = 1.03875 Pressure = -12231.094580 New scale = 1.0337500000000002 ============================== Iteration 5 Current scale = 1.0337500000000002 Pressure = 20679.404620 Step reduced to 0.0025 New scale = 1.0362500000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/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 = 9732.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9753.5966300075870 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: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = 53217.206600 New scale = 1.0462500000000001 ============================== Iteration 2 Current scale = 1.0462500000000001 Pressure = 15050.815090 New scale = 1.0562500000000001 ============================== Iteration 3 Current scale = 1.0562500000000001 Pressure = -5880.150600 Step reduced to 0.005 New scale = 1.0512500000000002 ============================== Iteration 4 Current scale = 1.0512500000000002 Pressure = 1547.153290 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14272.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14290.264806314981 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = -631.373681 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13800.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13746.896107503682 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = -15623.615417 Step reduced to 0.005 New scale = 1.0462500000000003 ============================== Iteration 2 Current scale = 1.0462500000000003 Pressure = -3706.371325 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -2644.147900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 579.413500 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = 6290.807260 New scale = 1.0612500000000002 ============================== Iteration 2 Current scale = 1.0612500000000002 Pressure = -2903.704210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = -21384.595430 Step reduced to 0.005 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = -2434.406700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = 8212.551903 New scale = 1.0662500000000004 ============================== Iteration 2 Current scale = 1.0662500000000004 Pressure = -26570.588940 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 3 Current scale = 1.0612500000000005 Pressure = -4235.663430 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3218.64 K Uncertainty = 2978.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3218.6442367499994 2998.1966506384852 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 1 4 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = 9045.366754 New scale = 1.0462500000000001 ============================== Iteration 2 Current scale = 1.0462500000000001 Pressure = -32616.981020 Step reduced to 0.005 New scale = 1.0412500000000002 ============================== Iteration 3 Current scale = 1.0412500000000002 Pressure = 9235.556090 Step reduced to 0.0025 New scale = 1.0437500000000002 ============================== Iteration 4 Current scale = 1.0437500000000002 Pressure = -15661.543140 Step reduced to 0.00125 New scale = 1.0425000000000002 ============================== Iteration 5 Current scale = 1.0425000000000002 Pressure = -24335.746954 New scale = 1.0412500000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = -3896.988850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = -1022.728316 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3298.26 K Uncertainty = 164.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3298.0025653254875 163.59638641007760 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 0 4 4 current fit 1 3298.0025653254875 163.59638641007760 possibilities: current fit 0 3298.0025653254875 163.59638641007760 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 7922.176280 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = -23524.969650 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = -5738.572360 New scale = 1.0462500000000006 ============================== Iteration 4 Current scale = 1.0462500000000006 Pressure = 12647.801337 Step reduced to 0.0025 New scale = 1.0487500000000005 ============================== Iteration 5 Current scale = 1.0487500000000005 Pressure = -1697.365120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 5515.054440 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -13618.608190 Step reduced to 0.005 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = -16054.879280 New scale = 1.0487500000000007 ============================== Iteration 4 Current scale = 1.0487500000000007 Pressure = 5225.220590 Step reduced to 0.0025 New scale = 1.0512500000000007 ============================== Iteration 5 Current scale = 1.0512500000000007 Pressure = -936.403240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0512500000000007 ============================== Iteration 1 Current scale = 1.0512500000000007 Pressure = 7354.212990 New scale = 1.0612500000000007 ============================== Iteration 2 Current scale = 1.0612500000000007 Pressure = -21528.220036 Step reduced to 0.005 New scale = 1.0562500000000008 ============================== Iteration 3 Current scale = 1.0562500000000008 Pressure = -7828.771329 New scale = 1.051250000000001 ============================== Iteration 4 Current scale = 1.051250000000001 Pressure = -934.668920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.051250000000001 ============================== Iteration 1 Current scale = 1.051250000000001 Pressure = -1570.430680 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -762.524490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 12145.492289 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = -17914.210990 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = -10591.580489 New scale = 1.0462500000000006 ============================== Iteration 4 Current scale = 1.0462500000000006 Pressure = 2182.246390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 14795.147920 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = -21536.103310 Step reduced to 0.005 New scale = 1.0512500000000007 ============================== Iteration 3 Current scale = 1.0512500000000007 Pressure = -30251.918250 New scale = 1.0462500000000008 ============================== Iteration 4 Current scale = 1.0462500000000008 Pressure = -12619.467026 New scale = 1.041250000000001 ============================== Iteration 5 Current scale = 1.041250000000001 Pressure = 18384.227300 Step reduced to 0.0025 New scale = 1.0437500000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = 2926.550640 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 9 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 | 4 | 0 | 4 3200 | 7 | 1 | 8 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3259.37 K Uncertainty = 44.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3259.5618726298326 44.934531368318908 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 7 1 8 3400 0 4 4 3600 0 4 4 current fit 1 3259.5618726298326 44.934531368318908 possibilities: current fit 0 3259.5618726298326 44.934531368318908 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 -10.002810 0.128601 1002.732558 11.608925 -1920.715903 -0.00000015 down 7.030e-09 1500/1 -9.909408 0.192426 1500.394885 11.861568 -5287.182123 0.00000075 up 1.350e-08 2000/1 -9.847426 0.256381 1999.070265 11.755785 45897.409150 -0.00002017 down 2.280e-08 2800/1 -9.785743 0.366673 2859.044280 11.916599 45677.648740 -0.00003335 down 6.840e-08 2800/2 -9.747434 0.365038 2846.294345 12.010816 45773.682900 -0.00002579 down 7.540e-08 2800/3 -9.749311 0.372135 2901.626900 12.089357 29343.231990 -0.00003692 down 1.010e-07 2800/4 -9.686581 0.356120 2776.757840 12.213007 30935.161315 -0.00003486 down 2.020e-07 3200/1 -9.636309 0.419487 3270.849255 12.622824 -18681.157260 -0.00004368 down 2.380e-07 3200/2 -9.629314 0.423739 3303.999260 12.739574 -33642.301490 -0.00004448 down 3.790e-07 3200/3 -9.417034 0.415768 3241.849575 13.373024 -18239.087015 -0.00001657 down 6.450e-06 3200/4 -9.465866 0.414956 3235.517275 13.429347 -63192.885250 -0.00002583 down 5.120e-07 3200/5 -9.534301 0.411324 3207.194970 12.965808 -16193.795240 -0.00002324 down 6.290e-07 3200/6 -9.722427 0.423452 3301.759095 12.166832 30246.493080 -0.00003627 down 1.660e-08 3200/7 -9.540707 0.415524 3239.944560 13.123115 -56732.520250 -0.00002864 down 2.630e-07 3200/8 -9.461944 0.415483 3239.629835 13.121231 -5557.988910 -0.00001977 down 4.000e-07 3400/1 -9.091682 0.433106 3377.034240 14.317771 1982.578190 0.00002056 up 5.910e-05 3400/2 -9.109018 0.440333 3433.386935 14.193684 7794.586335 0.00001923 up 4.180e-05 3400/3 -9.153232 0.431628 3365.511995 13.928320 14586.411201 0.00001930 up 2.990e-05 3400/4 -9.243656 0.437074 3407.979065 13.907764 -663.860205 0.00000019 up 9.860e-06 3600/1 -9.060029 0.451249 3518.499730 14.184492 24314.768920 0.00003035 up 6.030e-05 3600/2 -9.032968 0.452604 3529.066340 14.502715 15473.902432 0.00001576 up 4.650e-05 3600/3 -9.031814 0.453850 3538.781070 14.597743 9267.431437 0.00001292 up 1.150e-04 3600/4 -9.034695 0.450533 3512.916550 14.559602 12429.235060 0.00001404 up 5.520e-05 500/1 -10.065518 0.062977 491.046934 11.430492 3778.099015 0.00000047 up 9.380e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 9 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 | 4 | 0 | 4 3200 | 7 | 1 | 8 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3259.30 K Uncertainty = 45.21 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/cb51cb7c-e8cf-4a03-97f9-6369dfca7c7d/C16N16Nb32/Dir_lammps/cost_table.out Collected 97 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 97 Total wall time = 13:57:22 Total seconds = 50242 Total GPU hours = 13.96 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3259.2966173247523 STD_LMP = 45.21125643221584 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.60409353 PBE_energy_eV_per_atom = -9.78361638 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.20249187 PBE_energy_eV_per_atom = -9.38556273 DH_LMP_raw_PBE = 0.40160165 eV/atom DH_LMP_PBE = 0.36357517 eV/atom DH_PBE = 0.36002716 eV/atom Cp_solid_PBE = 1.58443684e-04 eV/atom/K Cp_liquid_PBE = 1.17360303e-03 eV/atom/K Cp_avg_PBE = 2.37665526e-04 eV/atom/K DeltaT_PBE = 160.00 K DH_raw_PBE = 0.39805365 eV/atom MT_PBE = 3227.49025821 K