======================================================================================================= 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: 5.5212605899999998 7.8082423799999994 6.3754030400000001 2.7606318100000000 -7.8082423799999994 7.9692537700000008 10.122313269999999 -2.6027474599999998 -4.7815522500000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.493 11.493 11.493 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.8418975048365854E-002 1.3721062436105307E-002 7.4093737836781637E-002 6.2094450912311215E-002 -6.0153992870364978E-002 -1.7464053299685187E-002 4.7531160317187765E-002 6.1790508412344090E-002 -4.2778044285468983E-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/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps ['Nb', 'C'] elements: ['Nb', '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 = -13453.547310 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23514.729000 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4943.584869 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 = 33316.244200 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -44472.771000 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -5392.097903 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 33316.244200 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 13627.787600 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 = 35645.942200 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -34244.404900 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 558.579240 Converged! 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 = 116668.897500 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 47542.779020 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = 1730.409870 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6625.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.0622199958916 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 42941.626200 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -334.223103 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/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 = 9748.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9731.0846556975375 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: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 35992.778100 New scale = 1.0475 ============================== Iteration 2 Current scale = 1.0475 Pressure = 466.675098 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/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 = 14294.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14258.094857853537 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: 1.0475 ============================== Iteration 1 Current scale = 1.0475 Pressure = -18853.058770 Step reduced to 0.005 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 2232.889970 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14410.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14383.537987788997 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 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 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -492.750870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -720.258519 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 696.021810 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -8470.645290 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 29515.517200 Step reduced to 0.0025 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 14850.025400 New scale = 1.0425000000000002 ============================== Iteration 4 Current scale = 1.0425000000000002 Pressure = 9550.763390 New scale = 1.0450000000000002 ============================== Iteration 5 Current scale = 1.0450000000000002 Pressure = -1878.891960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -2187.740292 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps ['Nb', 'C'] elements: ['Nb', '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/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 4 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 | 3 | 1 | 4 3200 | 0 | 2 | 2 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2831.32 K Uncertainty = 14079.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2831.3171269599998 14023.559166992651 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 2 2 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 22054.271384 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -21224.588910 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -3357.699250 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 6526.911550 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = -41090.925400 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -30766.185130 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = -4429.832856 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1321.657080 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 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 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.42 K Uncertainty = 185.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.3813372912819 184.68334381673475 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 1632.467200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 5400.129760 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = -33441.581860 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -14094.869610 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = 4819.694350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 3770.984767 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 3 | 1 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2781.19 K Uncertainty = 13690.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2781.1937843920000 13672.764009130726 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 3 1 4 3200 0 4 4 3600 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 next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 610.394256 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 820.173910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -1944.707793 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps ['Nb', 'C'] elements: ['Nb', '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/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 2 | 1 | 3 2400 | 3 | 1 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2648.00 K Uncertainty = 13857.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2648.0035735999995 13857.079564500060 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 1 3 2400 3 1 4 2800 3 1 4 3200 0 4 4 3600 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 2600.0000000000000 K next job: 1 MD duplicate(s) at 3000.0000000000000 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -27544.821550 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -6528.401720 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 17487.963930 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 12134.104040 New scale = 1.0225000000000002 ============================== Iteration 5 Current scale = 1.0225000000000002 Pressure = -4580.269823 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -12465.338436 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 8939.733521 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -4593.057040 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 1 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 17175.496310 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -27118.518012 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -2963.349180 Converged! Now running full trajectory... Completed! ============================== 3000, 3000, 1 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -22449.612560 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -40.136590 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 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 | 2 | 1 | 3 2200 | 1 | 0 | 1 2400 | 3 | 1 | 4 2600 | 1 | 0 | 1 2800 | 3 | 1 | 4 3000 | 0 | 1 | 1 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2662.91 K Uncertainty = 13756.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2662.9132508039997 13755.932925900748 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 2 1 3 2200 1 0 1 2400 3 1 4 2600 1 0 1 2800 3 1 4 3000 0 1 1 3200 0 4 4 3600 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: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -13133.887296 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 5028.729970 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -5167.559480 Step reduced to 0.00125 New scale = 1.0237500000000002 ============================== Iteration 4 Current scale = 1.0237500000000002 Pressure = 4871.186597 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 980.008991 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -3946.076200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -1194.590630 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps ['Nb', 'C'] elements: ['Nb', '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/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 9 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 | 2 | 0 | 2 2400 | 3 | 1 | 4 2600 | 1 | 0 | 1 2800 | 3 | 1 | 4 3000 | 0 | 1 | 1 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2694.57 K Uncertainty = 11137.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2694.5731248090356 11129.731912221790 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 2 0 2 2400 3 1 4 2600 1 0 1 2800 3 1 4 3000 0 1 1 3200 0 4 4 3600 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 12029.546240 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = -33944.841800 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = -15920.605350 New scale = 1.0237500000000004 ============================== Iteration 4 Current scale = 1.0237500000000004 Pressure = 9009.962100 Step reduced to 0.0025 New scale = 1.0262500000000003 ============================== Iteration 5 Current scale = 1.0262500000000003 Pressure = -9851.787292 Step reduced to 0.00125 New scale = 1.0250000000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 596.828280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -2149.084704 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 Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 8281.985020 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -39601.097030 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -17577.151080 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = -1617.274480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 3483.448310 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -11422.604720 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 13951.225806 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = 1571.663820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 11455.023410 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -27368.409570 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -10981.437010 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = -148.534110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 3429.048010 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps ['Nb', 'C'] elements: ['Nb', '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/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 33 folders Wrote phase_pred.csv Label counts: solid = 24 liquid = 9 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 | 4 | 0 | 4 2400 | 3 | 1 | 4 2600 | 3 | 0 | 3 2800 | 3 | 1 | 4 3000 | 0 | 1 | 1 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2770.06 K Uncertainty = 8330.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2770.0632018110364 8394.0544726679218 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 4 0 4 2400 3 1 4 2600 3 0 3 2800 3 1 4 3000 0 1 1 3200 0 4 4 3600 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 4559.811550 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 6486.572180 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -39463.900430 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -25177.021690 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = 62.193830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 432.191913 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 9521.253000 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -29075.170960 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = -10195.355679 New scale = 1.040000000000001 ============================== Iteration 4 Current scale = 1.040000000000001 Pressure = 13320.865710 Step reduced to 0.0025 New scale = 1.0425000000000009 ============================== Iteration 5 Current scale = 1.0425000000000009 Pressure = 7032.928200 New scale = 1.0450000000000008 Now running full trajectory... Completed! ============================== 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 37 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 11 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 | 4 | 0 | 4 2400 | 3 | 1 | 4 2600 | 4 | 0 | 4 2800 | 3 | 1 | 4 3000 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2799.86 K Uncertainty = 704.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2799.8623122987301 705.66352784813728 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 4 0 4 2400 3 1 4 2600 4 0 4 2800 3 1 4 3000 1 3 4 3200 0 4 4 3600 0 1 1 current fit 1 2799.8623122987301 705.66352784813728 possibilities: current fit 1 2799.8623122987301 701.39511963429220 possibilities: 500.00000000000000 2 0 2 1 2804.7403948510241 704.89152688712511 1000.0000000000000 2 0 2 1 2802.5771603924795 675.37509859434772 1000.0000000000000 2 0 2 1 2802.5771603924795 669.16010632852556 1500.0000000000000 2 0 2 1 2803.3991018911011 609.90989518790798 1500.0000000000000 2 0 2 1 2803.3991018911011 599.84009879331416 1750.0000000000000 2 0 2 1 2804.0071858389501 574.84329583270335 1750.0000000000000 2 0 2 1 2804.0071858389501 571.38478330111616 1875.0000000000000 8 0 8 1 2967.1021482698311 378.03093841814064 1875.0000000000000 7 1 8 1 2776.9467705153133 9911.2720320762910 2000.0000000000000 6 2 8 1 2766.2228264604983 8973.9908855075664 2000.0000000000000 7 1 8 1 2967.3081491952016 371.37486090683774 2200.0000000000000 8 0 8 1 2981.0743424454336 383.17193160501006 2200.0000000000000 6 2 8 1 2727.7586308590417 9712.2747745741017 2400.0000000000000 6 2 8 1 2791.0190020747759 764.54068686149651 2400.0000000000000 7 1 8 1 3039.8770208673941 467.44557762883221 2600.0000000000000 8 0 8 1 2872.8004060560997 1094.9772188177285 2600.0000000000000 6 2 8 1 2769.3207017118721 517.91873254752375 2800.0000000000000 6 2 8 1 2857.7616689113052 1800.6500809079439 2800.0000000000000 5 3 8 1 2992.5410503938342 455.16730849202281 3000.0000000000000 2 6 8 1 2861.7263212090224 237.81795916791657 3000.0000000000000 3 5 8 1 2837.3131526824322 572.70365701021808 3200.0000000000000 0 8 8 1 2782.5036543152214 155.91756317477345 3200.0000000000000 1 7 8 1 2892.4483257363709 247.66048378395783 3600.0000000000000 0 2 2 1 2917.9566983257032 313.92637214032163 750.00000000000000 4 0 4 1 2801.7877117570579 672.21117956552541 1250.0000000000000 4 0 4 1 2802.1052252008103 523.25708035822458 1625.0000000000000 4 0 4 1 2986.3792334230179 428.09349405016684 1812.5000000000000 4 0 4 1 2969.8813345044509 387.88039876246194 1937.5000000000000 3 1 4 1 2783.4108714930053 9501.6604405727558 2100.0000000000000 3 1 4 1 2785.4549242612266 7925.3252570236700 2300.0000000000000 3 1 4 1 2780.8957085286720 976.14622329582699 2500.0000000000000 3 1 4 1 2803.9129048321042 708.80848047087852 2700.0000000000000 3 1 4 1 2842.0549324308290 1000.9605270834359 2900.0000000000000 2 2 4 1 3025.3981580483423 489.57415881673109 3100.0000000000000 0 4 4 1 2772.7977771897827 156.14616128113198 3400.0000000000000 0 4 4 1 2799.0309827256247 158.59909536184082 === 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 2 MD duplicate(s) at 3600.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 2 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0475 ============================== Iteration 1 Current scale = 1.0475 Pressure = 3198.033961 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 12 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 | 4 | 0 | 4 2400 | 3 | 1 | 4 2600 | 4 | 0 | 4 2800 | 3 | 1 | 4 3000 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2918.51 K Uncertainty = 314.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2915.5354504568058 310.01776252272793 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 4 0 4 2400 3 1 4 2600 4 0 4 2800 3 1 4 3000 1 3 4 3200 0 4 4 3600 0 2 2 current fit 1 2915.5354504568058 310.01776252272793 possibilities: current fit 1 2917.1771218455488 311.61080786640275 possibilities: 500.00000000000000 2 0 2 1 2916.9031344668033 314.17808942007753 1000.0000000000000 2 0 2 1 2916.7788789574647 311.46329751290227 1000.0000000000000 2 0 2 1 2915.1509685532415 308.37880876921514 1500.0000000000000 2 0 2 1 2910.8361568951063 298.11784706679998 1500.0000000000000 2 0 2 1 2912.3720445019276 300.43346763138106 1750.0000000000000 2 0 2 1 2909.8354195390093 295.72706464375267 1750.0000000000000 2 0 2 1 2909.5891006785218 294.78337295259217 1875.0000000000000 8 0 8 1 2892.1209094784399 249.15811309374448 1875.0000000000000 7 1 8 1 2765.6065824413695 7584.1933676206991 2000.0000000000000 6 2 8 1 2763.0299363769350 865.56013896128820 2000.0000000000000 7 1 8 1 2891.1621059580789 243.34149102265727 2200.0000000000000 8 0 8 1 2901.0280513136645 241.50409703736921 2200.0000000000000 6 2 8 1 2726.3672845740361 1199.9044822661349 2400.0000000000000 6 2 8 1 2919.5165425863934 324.94156187925302 2400.0000000000000 7 1 8 1 2932.3732808723462 262.91439156619663 2600.0000000000000 8 0 8 1 3014.3014360840111 361.68297349105245 2600.0000000000000 6 2 8 1 2869.4894302865678 275.15428866901857 2800.0000000000000 6 2 8 1 3026.3064447417223 421.44921707576862 2800.0000000000000 5 3 8 1 2893.5035273605454 261.98317974481449 3000.0000000000000 2 6 8 1 2827.5939336840183 187.00412832862193 3000.0000000000000 3 5 8 1 2943.2906760862179 296.88201346965525 3200.0000000000000 0 8 8 1 2770.7849786406978 143.56151497785774 3200.0000000000000 1 7 8 1 2855.2405511857241 197.22139832517254 3600.0000000000000 0 4 4 1 2832.0488161993098 184.58358122894475 750.00000000000000 4 0 4 1 2916.8960513488114 310.86273560407375 1250.0000000000000 4 0 4 1 2908.7367070908640 294.74659410749808 1625.0000000000000 4 0 4 1 2895.6093407007174 263.23098709190225 1812.5000000000000 4 0 4 1 2892.2842331067773 253.23064463634523 1937.5000000000000 3 1 4 1 2762.0882567131089 1396.6364976505058 2100.0000000000000 3 1 4 1 2764.0602352204796 558.56267780663791 2300.0000000000000 3 1 4 1 2928.1098942780422 360.69308124943092 2500.0000000000000 3 1 4 1 2926.7348321652817 314.79003866943867 2700.0000000000000 3 1 4 1 2979.6100836625815 356.64901571994034 2900.0000000000000 2 2 4 1 2918.0758038263953 275.64986732012437 3100.0000000000000 0 4 4 1 2760.7216280790526 142.04579735584772 3400.0000000000000 0 4 4 1 2785.5979778655465 146.28893250501000 === 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0475 ============================== Iteration 1 Current scale = 1.0475 Pressure = 4797.583980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0475 ============================== Iteration 1 Current scale = 1.0475 Pressure = 7919.694675 New scale = 1.0575 ============================== Iteration 2 Current scale = 1.0575 Pressure = -24237.243270 Step reduced to 0.005 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = -3998.694274 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 40 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 14 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 | 4 | 0 | 4 2400 | 3 | 1 | 4 2600 | 4 | 0 | 4 2800 | 3 | 1 | 4 3000 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2830.23 K Uncertainty = 183.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2831.6681653745868 185.25463786282856 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 4 0 4 2400 3 1 4 2600 4 0 4 2800 3 1 4 3000 1 3 4 3200 0 4 4 3600 0 4 4 current fit 1 2831.6681653745868 185.25463786282856 possibilities: current fit 1 2831.4454989746505 185.30979148253510 possibilities: 500.00000000000000 2 0 2 1 2832.7836212600846 186.21361806950250 1000.0000000000000 2 0 2 1 2830.8275818920051 183.94731710407032 1000.0000000000000 2 0 2 1 2832.1081661816211 184.91599903264810 1500.0000000000000 2 0 2 1 2830.5938542693348 183.69912799639184 1500.0000000000000 2 0 2 1 2831.2212778069097 182.86437328354972 1750.0000000000000 2 0 2 1 2830.7724188320899 182.47632156681195 1750.0000000000000 2 0 2 1 2830.1587320054728 181.72776229029267 1875.0000000000000 8 0 8 1 2829.8158814625090 172.54863678528486 1875.0000000000000 7 1 8 1 2873.6195818245069 326.73797493990736 2000.0000000000000 6 2 8 1 2841.1369151486151 262.53424667361838 2000.0000000000000 7 1 8 1 2830.7801663472642 169.02044474563658 2200.0000000000000 8 0 8 1 2840.8516734950576 166.71483189854769 2200.0000000000000 6 2 8 1 2805.4857920564777 269.51219714858871 2400.0000000000000 6 2 8 1 2826.9315464601914 186.84126504139826 2400.0000000000000 7 1 8 1 2862.3473712587297 168.19045629003992 2600.0000000000000 8 0 8 1 2903.9636106352800 185.14942696089778 2600.0000000000000 6 2 8 1 2798.3655348751454 172.63686950170774 2800.0000000000000 6 2 8 1 2897.8816423190588 198.60716561440435 2800.0000000000000 5 3 8 1 2828.0683815997409 168.86328126238999 3000.0000000000000 2 6 8 1 2791.1898763720737 147.08826286470634 3000.0000000000000 3 5 8 1 2864.2877366481694 182.43819173456887 3200.0000000000000 0 8 8 1 2753.8433601306765 128.91572237563693 3200.0000000000000 1 7 8 1 2815.5642096762390 154.90247321507022 3600.0000000000000 0 8 8 1 2777.1938591154008 135.78083234828793 750.00000000000000 4 0 4 1 2831.0918794231284 185.14787244271901 1250.0000000000000 4 0 4 1 2830.4082853750738 183.50965702163961 1625.0000000000000 4 0 4 1 2829.5459040686733 178.19138818190618 1812.5000000000000 4 0 4 1 2830.0382585207431 174.53479334948372 1937.5000000000000 3 1 4 1 2855.1769571926516 289.39820077009875 2100.0000000000000 3 1 4 1 2826.5185418731426 231.02180274891074 2300.0000000000000 3 1 4 1 2820.7039112035723 196.10683801422127 2500.0000000000000 3 1 4 1 2837.7695649260809 181.37904171768341 2700.0000000000000 3 1 4 1 2872.8912106856756 186.51178294861924 2900.0000000000000 2 2 4 1 2845.5507731796001 173.05221186260493 3100.0000000000000 0 4 4 1 2744.4643783088063 127.12215955607790 3400.0000000000000 0 4 4 1 2767.4156916721695 132.29283767666189 === 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 3100, 3100, 4 Adaptive temp step = 100 3100 Start running job (temp, id) 3100 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -12551.056983 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 194.065430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps ['Nb', 'C'] elements: ['Nb', '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/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 41 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 15 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 | 4 | 0 | 4 2400 | 3 | 1 | 4 2600 | 4 | 0 | 4 2800 | 3 | 1 | 4 3000 | 1 | 3 | 4 3100 | 0 | 1 | 1 3200 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2801.99 K Uncertainty = 162.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2802.0721963032938 162.34780791353404 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 4 0 4 2400 3 1 4 2600 4 0 4 2800 3 1 4 3000 1 3 4 3100 0 1 1 3200 0 4 4 3600 0 4 4 === 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3100, 3100, 4 Adaptive temp step = 100 3100 Start running job (temp, id) 3100 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 8650.348500 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -25037.956860 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -8354.127200 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = 15557.661760 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = -2350.689408 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 7208.969050 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -30049.476549 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -25818.412000 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 1990.837480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -144.436522 Converged! Now running full trajectory... Completed! ============================== 3000, 3000, 4 Adaptive temp step = 100 3000 3100, 3100, 4 Adaptive temp step = 100 3100 Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 44 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 18 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 | 4 | 0 | 4 2400 | 3 | 1 | 4 2600 | 4 | 0 | 4 2800 | 3 | 1 | 4 3000 | 1 | 3 | 4 3100 | 0 | 4 | 4 3200 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2743.89 K Uncertainty = 126.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2744.6910530644532 128.11894328142822 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 4 0 4 2400 3 1 4 2600 4 0 4 2800 3 1 4 3000 1 3 4 3100 0 4 4 3200 0 4 4 3600 0 4 4 current fit 1 2744.6910530644532 128.11894328142822 possibilities: current fit 1 2743.7214987942748 127.09312524381765 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 -9.999062 0.129111 1002.647720 11.703197 1715.672674 0.00000049 up 5.520e-09 1500/1 -9.911876 0.192499 1494.896870 11.902354 -2432.801079 0.00000034 up 3.740e-10 1750/1 -9.865429 0.226259 1757.068125 11.896181 20333.768475 -0.00001294 down 6.660e-08 1875/1 -9.783603 0.245958 1910.049830 12.175777 -6174.585064 -0.00002316 down 6.500e-07 1875/2 -9.800928 0.243963 1894.559310 12.050722 17993.481195 -0.00001760 down 2.580e-08 1875/3 -9.837410 0.242464 1882.914000 12.004413 9418.371825 -0.00002626 down 1.490e-07 1875/4 -9.785694 0.247127 1919.125310 12.224251 -8121.134788 -0.00002572 down 1.540e-06 2000/1 -9.775620 0.261390 2029.888725 12.136674 14541.387360 -0.00001701 down 5.270e-07 2000/2 -9.682465 0.260731 2024.769145 12.419848 -3544.148299 -0.00001868 down 3.110e-06 2000/3 -9.815242 0.257189 1997.265005 11.914803 41838.950600 -0.00002447 down 9.560e-08 2000/4 -9.718092 0.264031 2050.402550 12.316213 8138.308452 -0.00001320 down 2.170e-06 2200/1 -9.718776 0.281924 2189.354885 12.240168 18347.361330 -0.00001554 down 1.590e-07 2200/2 -9.742762 0.289110 2245.155630 12.315427 -11128.899830 -0.00002905 down 2.690e-07 2200/3 -9.759140 0.291145 2260.962375 12.234322 549.720475 -0.00003518 down 1.570e-08 2200/4 -9.756041 0.288239 2238.392210 12.168838 9522.572367 -0.00003202 down 3.530e-07 2400/1 -9.699190 0.313791 2436.824220 12.496393 -23828.270150 -0.00003738 down 3.970e-07 2400/2 -9.674248 0.308805 2398.106800 12.480572 -13006.014776 -0.00002894 down 5.870e-07 2400/3 -9.665528 0.313048 2431.054750 12.505870 -9152.544802 -0.00002571 down 7.450e-07 2400/4 -9.658627 0.311554 2419.451750 12.518509 -6897.965520 -0.00002379 down 3.980e-06 2600/1 -9.556327 0.333627 2590.863755 12.740031 -9474.645457 -0.00001811 down 4.650e-08 2600/2 -9.634472 0.337513 2621.045910 12.685128 -31224.789950 -0.00003748 down 2.840e-07 2600/3 -9.592167 0.341211 2649.758210 12.769306 -28476.658300 -0.00002593 down 3.660e-07 2600/4 -9.559941 0.336672 2614.513865 12.804987 -18735.614600 -0.00002101 down 2.870e-06 2800/1 -9.557906 0.368775 2863.818280 12.878563 -22510.207310 -0.00002484 down 9.160e-07 2800/2 -9.459725 0.363621 2823.787685 12.996484 -3220.806283 -0.00000610 down 1.090e-05 2800/3 -9.588969 0.363974 2826.530305 12.755532 -19464.237005 -0.00002431 down 7.450e-07 2800/4 -9.598893 0.367766 2855.976160 12.731439 -27604.417650 -0.00003148 down 6.250e-07 3000/1 -9.432721 0.388391 3016.150340 13.083014 -4220.238181 -0.00001073 down 5.170e-06 3000/2 -9.372388 0.382075 2967.103475 13.167932 -1846.740749 0.00000069 up 5.670e-06 3000/3 -9.445265 0.386277 2999.733725 13.145726 -21918.377885 -0.00001497 down 1.230e-06 3000/4 -9.423042 0.388692 3018.482520 13.129413 -14514.080140 -0.00001357 down 9.100e-06 3100/1 -9.413163 0.406417 3156.130525 13.188270 -11846.092615 -0.00001000 down 1.020e-05 3100/2 -9.360657 0.402192 3123.320050 13.260644 -141.482988 -0.00000376 down 4.970e-06 3100/3 -9.277671 0.397881 3089.848255 13.441962 -2118.995142 -0.00000084 down 1.950e-05 3100/4 -9.388180 0.401960 3121.521645 13.290243 -22129.341214 -0.00000891 down 9.240e-06 3200/1 -9.280823 0.413517 3211.266950 13.621962 -16556.181899 -0.00000517 down 2.140e-05 3200/2 -9.255003 0.415211 3224.427600 13.526780 -864.839948 0.00000348 up 1.650e-05 3200/3 -9.360884 0.415206 3224.387375 13.168605 1349.143950 -0.00000692 down 8.970e-06 3200/4 -9.390878 0.417272 3240.428330 13.271219 -13495.934995 -0.00001576 down 8.750e-06 3600/1 -9.051025 0.457616 3553.735880 13.848565 21472.970906 0.00002958 up 4.530e-05 3600/2 -9.060641 0.459067 3564.999930 13.941934 14574.809632 0.00003212 up 5.870e-05 3600/3 -8.994287 0.457585 3553.489110 14.075654 15943.230847 0.00003072 up 5.910e-05 3600/4 -8.970975 0.464823 3609.696805 14.130266 8906.696494 0.00003074 up 4.830e-05 500/1 -10.062948 0.062978 489.073907 11.558337 2466.996466 0.00000021 up 1.640e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/summary.out Collected 44 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 18 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 | 4 | 0 | 4 2400 | 3 | 1 | 4 2600 | 4 | 0 | 4 2800 | 3 | 1 | 4 3000 | 1 | 3 | 4 3100 | 0 | 4 | 4 3200 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2744.78 K Uncertainty = 127.84 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/851505b0-ab62-4099-a096-7e337e310297/NbC/Dir_lammps/cost_table.out Collected 154 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 44 Total log files (incl. subruns) = 154 Total wall time = 135:58:45 Total seconds = 489525 Total GPU hours = 135.98 ====================================