======================================================================================================= 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: 5.4719106000000002 7.7384478599999991 6.3184161599999999 2.7359553000000001 -7.7384478599999991 7.8980202000000004 10.031836100000000 -2.5794826199999998 -4.7388121200000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.391 11.391 11.391 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.8765474735865051E-002 1.3844812405666091E-002 7.4761986990596871E-002 6.2654487517408292E-002 -6.0696534782489278E-002 -1.7621574614271086E-002 4.7959851861087761E-002 6.2347807419414099E-002 -4.3163866674978991E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps ['Ta', 'C'] elements: ['Ta', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -21730.375600 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 20881.005150 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -1036.676651 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 = 35122.377600 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -50159.088300 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -10755.228860 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 35122.377600 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 11641.739328 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 29385.451900 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -50965.693000 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -10189.009659 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 29780.083600 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 9547.941664 New scale = 1.0075 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 106049.787300 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 35266.389900 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -23940.221470 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = 6203.004260 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = -9178.230010 Step reduced to 0.00125 New scale = 1.0237500000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 = 6629.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6606.2216134712016 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 72086.121940 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = 15068.912200 New scale = 1.0437500000000002 ============================== Iteration 3 Current scale = 1.0437500000000002 Pressure = -28958.800890 Step reduced to 0.005 New scale = 1.0387500000000003 ============================== Iteration 4 Current scale = 1.0387500000000003 Pressure = -6375.930200 New scale = 1.0337500000000004 ============================== Iteration 5 Current scale = 1.0337500000000004 Pressure = 8156.772302 Step reduced to 0.0025 New scale = 1.0362500000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 = 9757.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9748.0364961688574 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: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 36461.905710 New scale = 1.0462500000000003 ============================== Iteration 2 Current scale = 1.0462500000000003 Pressure = 3440.289596 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 = 14297.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14285.271143913023 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: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -34369.445377 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = 2716.998440 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 = 13765.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13755.322138953481 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: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 11403.612200 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = -27222.424530 Step reduced to 0.005 New scale = 1.0462500000000006 ============================== Iteration 3 Current scale = 1.0462500000000006 Pressure = -10548.347550 New scale = 1.0412500000000007 ============================== Iteration 4 Current scale = 1.0412500000000007 Pressure = -870.761500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = -207.135550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = 8003.256260 New scale = 1.0512500000000007 ============================== Iteration 2 Current scale = 1.0512500000000007 Pressure = -38780.956560 Step reduced to 0.005 New scale = 1.0462500000000008 ============================== Iteration 3 Current scale = 1.0462500000000008 Pressure = -2998.150631 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: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -616.618070 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps ['Ta', 'C'] elements: ['Ta', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.out Collected 10 folders Wrote phase_pred.csv Label counts: solid = 8 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 2800 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3216.28 K Uncertainty = 13317.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3216.2839030000000 13309.789642719650 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 1 1 === 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: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = -5769.093595 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = 19159.827893 Step reduced to 0.0025 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = 17376.169368 New scale = 1.0362500000000003 ============================== Iteration 4 Current scale = 1.0362500000000003 Pressure = 8737.729302 New scale = 1.0387500000000003 ============================== Iteration 5 Current scale = 1.0387500000000003 Pressure = -3740.287310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0387500000000003 ============================== Iteration 1 Current scale = 1.0387500000000003 Pressure = -10389.980920 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 2 Current scale = 1.0337500000000004 Pressure = 16642.475190 Step reduced to 0.0025 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = 4097.696460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 6651.360175 New scale = 1.0462500000000003 ============================== Iteration 2 Current scale = 1.0462500000000003 Pressure = -37294.876170 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 3 Current scale = 1.0412500000000005 Pressure = -6116.154353 New scale = 1.0362500000000006 ============================== Iteration 4 Current scale = 1.0362500000000006 Pressure = -3098.963590 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 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 9844.742180 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = -24195.875070 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = -10424.940060 New scale = 1.0462500000000006 ============================== Iteration 4 Current scale = 1.0462500000000006 Pressure = -1178.782600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 3944.789200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 11649.476440 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = -26862.412996 Step reduced to 0.005 New scale = 1.0512500000000007 ============================== Iteration 3 Current scale = 1.0512500000000007 Pressure = -9393.428590 New scale = 1.0462500000000008 ============================== Iteration 4 Current scale = 1.0462500000000008 Pressure = 4853.607820 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 = 3298.15 K Uncertainty = 165.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3299.2566176067680 166.39918661580265 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 3299.2566176067680 166.39918661580265 possibilities: current fit 0 3299.2566176067680 166.39918661580265 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: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = -9185.339810 Step reduced to 0.005 New scale = 1.041250000000001 ============================== Iteration 2 Current scale = 1.041250000000001 Pressure = 19920.929540 Step reduced to 0.0025 New scale = 1.0437500000000008 ============================== Iteration 3 Current scale = 1.0437500000000008 Pressure = 14709.304220 New scale = 1.0462500000000008 ============================== Iteration 4 Current scale = 1.0462500000000008 Pressure = -9965.495410 Step reduced to 0.00125 New scale = 1.0450000000000008 ============================== Iteration 5 Current scale = 1.0450000000000008 Pressure = -8532.006366 New scale = 1.0437500000000008 Now running full trajectory... /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps ['Ta', 'C'] elements: ['Ta', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 = 3298.39 K Uncertainty = 166.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3298.1702661575300 164.92152181390014 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 3298.1702661575300 164.92152181390014 possibilities: current fit 0 3298.1702661575300 164.92152181390014 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: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = 2864.696800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = -11043.120530 Step reduced to 0.005 New scale = 1.041250000000001 ============================== Iteration 2 Current scale = 1.041250000000001 Pressure = 14643.616861 Step reduced to 0.0025 New scale = 1.0437500000000008 ============================== Iteration 3 Current scale = 1.0437500000000008 Pressure = 11836.685580 New scale = 1.0462500000000008 ============================== Iteration 4 Current scale = 1.0462500000000008 Pressure = -12537.781880 Step reduced to 0.00125 New scale = 1.0450000000000008 ============================== Iteration 5 Current scale = 1.0450000000000008 Pressure = 1231.617180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 3204.054700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -1377.385820 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: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = -9391.136984 Step reduced to 0.005 New scale = 1.041250000000001 ============================== Iteration 2 Current scale = 1.041250000000001 Pressure = 10259.415130 Step reduced to 0.0025 New scale = 1.0437500000000008 ============================== Iteration 3 Current scale = 1.0437500000000008 Pressure = -2921.808380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = 4701.631129 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = -8917.713690 Step reduced to 0.005 New scale = 1.038750000000001 ============================== Iteration 2 Current scale = 1.038750000000001 Pressure = 15617.980400 Step reduced to 0.0025 New scale = 1.041250000000001 ============================== Iteration 3 Current scale = 1.041250000000001 Pressure = -147.757390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.041250000000001 ============================== Iteration 1 Current scale = 1.041250000000001 Pressure = 11805.432400 New scale = 1.051250000000001 ============================== Iteration 2 Current scale = 1.051250000000001 Pressure = -29659.390350 Step reduced to 0.005 New scale = 1.046250000000001 ============================== Iteration 3 Current scale = 1.046250000000001 Pressure = -12387.975180 New scale = 1.0412500000000011 ============================== Iteration 4 Current scale = 1.0412500000000011 Pressure = 10157.131570 Step reduced to 0.0025 New scale = 1.043750000000001 ============================== Iteration 5 Current scale = 1.043750000000001 Pressure = -4897.545610 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps ['Ta', 'C'] elements: ['Ta', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 5 | 2 | 7 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3230.78 K Uncertainty = 48.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3230.9532691100394 48.639207990806142 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 5 2 7 3400 0 4 4 3600 0 4 4 current fit 1 3230.9532691100394 48.639207990806142 possibilities: current fit 0 3230.9532691100394 48.639207990806142 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 -10.976591 0.129469 1005.423903 11.456824 243.403577 -0.00000007 down 5.770e-09 1500/1 -10.905519 0.192145 1492.153460 11.604316 479.004355 -0.00000160 down 7.090e-09 2000/1 -10.794039 0.259063 2011.821190 11.729373 29391.711750 -0.00001779 down 2.650e-08 2800/1 -10.598222 0.365453 2838.019560 12.309526 -8511.623786 -0.00003879 down 1.580e-08 2800/2 -10.575176 0.366258 2844.265070 12.369043 -14818.385649 -0.00003237 down 1.500e-07 2800/3 -10.653081 0.365670 2839.700105 12.159215 -3163.684535 -0.00004572 down 1.600e-07 2800/4 -10.660319 0.369623 2870.397415 12.122053 5338.452113 -0.00004364 down 5.360e-08 3200/1 -10.385686 0.415533 3226.928675 12.886265 -30353.790100 -0.00002393 down 4.150e-07 3200/2 -10.342232 0.417292 3240.583580 12.927449 -14549.653504 -0.00001540 down 5.410e-06 3200/3 -10.477506 0.420180 3263.012610 12.664868 -26907.311160 -0.00003243 down 1.420e-06 3200/4 -10.510245 0.416843 3237.101865 12.627811 -36711.617550 -0.00004725 down 1.180e-07 3200/5 -10.330712 0.414433 3218.386615 12.811070 3524.538316 -0.00000895 down 7.610e-06 3200/6 -10.473658 0.424767 3298.637010 12.725294 -34201.690500 -0.00003330 down 1.660e-06 3200/7 -10.483797 0.419430 3257.186200 12.669946 -28752.693455 -0.00003349 down 2.420e-07 3400/1 -10.268792 0.436446 3389.328185 13.057077 -4787.696174 -0.00000787 down 9.900e-06 3400/2 -10.239915 0.443305 3442.597095 13.159664 -14957.776985 -0.00000657 down 7.570e-06 3400/3 -10.107737 0.439856 3415.809010 13.330860 4289.448407 0.00001475 up 2.040e-05 3400/4 -10.279553 0.439663 3414.314720 13.069460 -14930.501553 -0.00001476 down 6.020e-06 3600/1 -10.020103 0.453943 3525.207835 13.566951 5254.216699 0.00002553 up 2.200e-05 3600/2 -10.011725 0.455792 3539.569900 13.539441 10509.006465 0.00002492 up 4.620e-05 3600/3 -9.977728 0.457729 3554.610050 13.600629 12041.452032 0.00002928 up 2.420e-05 3600/4 -10.029174 0.467806 3632.863620 13.682404 -10201.395560 0.00001243 up 2.630e-05 500/1 -11.041342 0.064218 498.701544 11.317804 62.763113 -0.00000007 down 2.890e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/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 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 5 | 2 | 7 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3230.75 K Uncertainty = 48.69 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/977417d3-8a85-4685-a138-34754cfb489e/TaC/Dir_lammps/cost_table.out Collected 94 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 94 Total wall time = 77:28:52 Total seconds = 278932 Total GPU hours = 77.48 ==================================== === PBE correction === N rows with PBE energy = 11 MT_LMP = 3230.753754091252 STD_LMP = 48.689615060133086 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.50894091 PBE_energy_eV_per_atom = -10.49601878 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.27425530 PBE_energy_eV_per_atom = -10.24017498 DH_LMP_raw_PBE = 0.23468561 eV/atom DH_LMP_PBE = 0.19573228 eV/atom DH_PBE = 0.21689047 eV/atom Cp_solid_PBE = 1.94766627e-04 eV/atom/K Cp_liquid_PBE = 8.48689867e-04 eV/atom/K Cp_avg_PBE = 2.92149941e-04 eV/atom/K DeltaT_PBE = 133.33 K DH_raw_PBE = 0.25584380 eV/atom MT_PBE = 3579.99053385 K