======================================================================================================= 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: 5.6758074700000005 8.0268046500000008 6.5538585600000001 2.8379037500000006 -8.0268046500000008 8.1923232000000006 10.405647050000001 -2.6756015500000001 -4.9153939199999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.815 11.815 11.815 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.7372869476047149E-002 1.3347453384302554E-002 7.2076248275233790E-002 6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002 4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-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/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [66, 66] 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 = -6607.264420 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23392.632800 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 8150.971880 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -6607.264830 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 751.607245 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 22768.359400 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -37760.110900 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -7984.319480 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 22768.350300 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 6710.202075 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 16032.301590 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -43176.262400 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -14454.286780 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 16032.009810 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 472.665360 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 29263.695300 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -28879.225100 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -1318.128210 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/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 = 6620.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.4740665422642 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: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 36359.421160 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -21542.252500 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 3423.962010 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/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 = 9726.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9733.8871270667460 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: 1.0162500000000003 ============================== Iteration 1 Current scale = 1.0162500000000003 Pressure = 84406.832500 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = 24864.024400 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = 5863.028105 New scale = 1.0462500000000003 ============================== Iteration 4 Current scale = 1.0462500000000003 Pressure = -36068.540900 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 5 Current scale = 1.0412500000000005 Pressure = -12744.651647 New scale = 1.0362500000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12754.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12777.480922080504 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = 63019.549660 New scale = 1.0462500000000006 ============================== Iteration 2 Current scale = 1.0462500000000006 Pressure = 44838.291300 New scale = 1.0562500000000006 ============================== Iteration 3 Current scale = 1.0562500000000006 Pressure = -11410.547180 Step reduced to 0.005 New scale = 1.0512500000000007 ============================== Iteration 4 Current scale = 1.0512500000000007 Pressure = 12015.272480 Step reduced to 0.0025 New scale = 1.0537500000000006 ============================== Iteration 5 Current scale = 1.0537500000000006 Pressure = 14943.406560 New scale = 1.0562500000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 7 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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4570.87 K Uncertainty = 15705.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4570.8739907999998 15745.271969115545 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 5200.0 K 5200, 5200, 1 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1000 ... Using closest available scale or default: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 57175.255200 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = 24914.046700 New scale = 1.0762500000000006 ============================== Iteration 3 Current scale = 1.0762500000000006 Pressure = 13688.749100 New scale = 1.0862500000000006 ============================== Iteration 4 Current scale = 1.0862500000000006 Pressure = -12370.882937 Step reduced to 0.005 New scale = 1.0812500000000007 ============================== Iteration 5 Current scale = 1.0812500000000007 Pressure = -2312.456720 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 4400 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4558.44 K Uncertainty = 20897.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4558.4358247529999 20857.289129413544 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4800.0000000000000 K 4800, 4800, 1 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1000 ... Using closest available scale or default: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 24395.808160 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = 949.042390 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 7 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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 0 | 1 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4567.15 K Uncertainty = 20716.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4567.1547643079994 20703.478320449020 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 4800 0 1 1 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = -3186.137358 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 15193.423301 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = -29347.327200 Step reduced to 0.005 New scale = 1.0612500000000007 ============================== Iteration 3 Current scale = 1.0612500000000007 Pressure = -5523.554450 New scale = 1.0562500000000008 ============================== Iteration 4 Current scale = 1.0562500000000008 Pressure = 9871.166320 Step reduced to 0.0025 New scale = 1.0587500000000007 ============================== Iteration 5 Current scale = 1.0587500000000007 Pressure = 3017.879700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = -3316.445085 Converged! Now running full trajectory... Completed! ============================== 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.0662500000000006 ============================== Iteration 1 Current scale = 1.0662500000000006 Pressure = -1607.337020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1200 ... Using scale from current temperature folder: 1.0662500000000006 ============================== Iteration 1 Current scale = 1.0662500000000006 Pressure = 8550.258490 New scale = 1.0762500000000006 ============================== Iteration 2 Current scale = 1.0762500000000006 Pressure = -32460.613840 Step reduced to 0.005 New scale = 1.0712500000000007 ============================== Iteration 3 Current scale = 1.0712500000000007 Pressure = -12883.009395 New scale = 1.0662500000000008 ============================== Iteration 4 Current scale = 1.0662500000000008 Pressure = -1307.395241 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1300 ... Using scale from current temperature folder: 1.0662500000000008 ============================== Iteration 1 Current scale = 1.0662500000000008 Pressure = -1357.917732 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 3 | 1 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4449.40 K Uncertainty = 284.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4447.9809548705007 280.72454055630664 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 3 1 4 4800 0 4 4 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = -38311.633600 Step reduced to 0.005 New scale = 1.0537500000000009 ============================== Iteration 2 Current scale = 1.0537500000000009 Pressure = -11687.519359 New scale = 1.048750000000001 ============================== Iteration 3 Current scale = 1.048750000000001 Pressure = -15146.686620 New scale = 1.043750000000001 ============================== Iteration 4 Current scale = 1.043750000000001 Pressure = 32191.336550 Step reduced to 0.0025 New scale = 1.046250000000001 ============================== Iteration 5 Current scale = 1.046250000000001 Pressure = 6714.805570 New scale = 1.048750000000001 Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4000, 4000, 1 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 3 | 1 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4468.56 K Uncertainty = 177.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4467.5959595873692 177.17009627957532 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 3 1 4 4800 0 4 4 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -40.841472 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -2938.696844 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = 13388.900000 New scale = 1.058750000000001 ============================== Iteration 2 Current scale = 1.058750000000001 Pressure = -26494.505230 Step reduced to 0.005 New scale = 1.053750000000001 ============================== Iteration 3 Current scale = 1.053750000000001 Pressure = -19745.598370 New scale = 1.0487500000000012 ============================== Iteration 4 Current scale = 1.0487500000000012 Pressure = 1796.015305 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 13 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4479.90 K Uncertainty = 111.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4479.2315688539184 112.49387266168637 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 3 1 4 4800 0 4 4 5200 0 1 1 current fit 1 4479.2315688539184 112.49387266168637 possibilities: current fit 0 4479.2315688539184 112.49387266168637 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 -10.405522 0.129811 1008.076521 12.853745 -471.328146 -0.00000034 down 5.110e-09 1500/1 -10.339999 0.197231 1531.645560 12.981279 1263.424051 -0.00000128 down 1.080e-08 2000/1 -10.267548 0.260792 2025.243825 13.141934 446.510347 -0.00000197 down 8.970e-08 2800/1 -10.136957 0.360331 2798.242950 13.455043 -444.952743 -0.00000043 down 8.020e-08 3600/1 -9.965534 0.466018 3618.982370 13.836512 7443.601300 -0.00001200 down 1.710e-07 4000/1 -9.805488 0.515257 4001.357085 14.242254 2318.188618 -0.00001144 down 1.810e-07 4000/2 -9.783754 0.516774 4013.138490 14.329026 4694.086082 -0.00001515 down 1.130e-07 4000/3 -9.725650 0.513922 3990.990165 14.485547 -1614.178948 -0.00000821 down 1.270e-07 4000/4 -9.748176 0.514099 3992.368375 14.477050 -6793.280240 -0.00001562 down 2.410e-07 4400/1 -9.457732 0.569354 4421.463595 15.273404 -5230.948695 -0.00000032 down 1.770e-07 4400/2 -9.479766 0.561354 4359.332655 15.292531 -14952.242652 -0.00000698 down 3.360e-07 4400/3 -9.477888 0.573660 4454.899435 15.238324 -8637.341750 -0.00000255 down 6.590e-07 4400/4 -9.018950 0.563493 4375.948325 16.042606 24724.216617 0.00005972 up 9.280e-05 4800/1 -8.887903 0.612446 4756.102390 16.740861 13292.847405 0.00001812 up 1.340e-04 4800/2 -8.919213 0.614944 4775.504010 16.456410 26964.533570 0.00002068 up 8.470e-05 4800/3 -8.889970 0.620039 4815.070660 16.848917 6661.482126 0.00001172 up 1.250e-04 4800/4 -8.911872 0.619930 4814.219675 16.717948 13118.720209 0.00001367 up 1.650e-04 500/1 -10.469956 0.064091 497.711629 12.699261 235.238426 -0.00000031 down 6.940e-10 5200/1 -8.810543 0.664518 5160.484765 17.223066 6147.500084 0.00001257 up 1.770e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 13 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4479.97 K Uncertainty = 112.28 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/cost_table.out Collected 81 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 81 Total wall time = 20:13:53 Total seconds = 72833 Total GPU hours = 20.23 ==================================== /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [66, 66] 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/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 13 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4480.01 K Uncertainty = 112.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4479.7666736067549 112.40803131049755 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 3 1 4 4800 0 4 4 5200 0 1 1 current fit 1 4479.7666736067549 112.40803131049755 possibilities: current fit 0 4479.7666736067549 112.40803131049755 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K next job: 8 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4600, 4600, 4 Adaptive temp step = 100 4600 Start running job (temp, id) 4600 1000 ... Using closest available scale or default: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = 1881.302490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1100 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = 6979.194310 New scale = 1.0687500000000008 ============================== Iteration 2 Current scale = 1.0687500000000008 Pressure = -5850.194669 Step reduced to 0.005 New scale = 1.0637500000000009 ============================== Iteration 3 Current scale = 1.0637500000000009 Pressure = 6760.912500 Step reduced to 0.0025 New scale = 1.0662500000000008 ============================== Iteration 4 Current scale = 1.0662500000000008 Pressure = -17185.497687 Step reduced to 0.00125 New scale = 1.0650000000000008 ============================== Iteration 5 Current scale = 1.0650000000000008 Pressure = -19373.503170 New scale = 1.0637500000000009 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1200 ... Using scale from current temperature folder: 1.0637500000000009 ============================== Iteration 1 Current scale = 1.0637500000000009 Pressure = 1252.989680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1300 ... Using scale from current temperature folder: 1.0637500000000009 ============================== Iteration 1 Current scale = 1.0637500000000009 Pressure = 14976.182540 New scale = 1.0737500000000009 ============================== Iteration 2 Current scale = 1.0737500000000009 Pressure = -9442.641670 Step reduced to 0.005 New scale = 1.068750000000001 ============================== Iteration 3 Current scale = 1.068750000000001 Pressure = 17288.185940 Step reduced to 0.0025 New scale = 1.071250000000001 ============================== Iteration 4 Current scale = 1.071250000000001 Pressure = -17112.342470 Step reduced to 0.00125 New scale = 1.070000000000001 ============================== Iteration 5 Current scale = 1.070000000000001 Pressure = -14943.545573 New scale = 1.068750000000001 Now running full trajectory... Completed! ============================== 4400, 4400, 8 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1400 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = 8300.358800 New scale = 1.0687500000000008 ============================== Iteration 2 Current scale = 1.0687500000000008 Pressure = -22180.196590 Step reduced to 0.005 New scale = 1.0637500000000009 ============================== Iteration 3 Current scale = 1.0637500000000009 Pressure = -6157.853900 New scale = 1.058750000000001 ============================== Iteration 4 Current scale = 1.058750000000001 Pressure = 19965.044530 Step reduced to 0.0025 New scale = 1.061250000000001 ============================== Iteration 5 Current scale = 1.061250000000001 Pressure = -740.832000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1500 ... Using scale from current temperature folder: 1.061250000000001 ============================== Iteration 1 Current scale = 1.061250000000001 Pressure = -1186.692860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1600 ... Using scale from current temperature folder: 1.061250000000001 ============================== Iteration 1 Current scale = 1.061250000000001 Pressure = -3401.804454 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1700 ... Using scale from current temperature folder: 1.061250000000001 ============================== Iteration 1 Current scale = 1.061250000000001 Pressure = 6659.100620 New scale = 1.071250000000001 ============================== Iteration 2 Current scale = 1.071250000000001 Pressure = -19972.541879 Step reduced to 0.005 New scale = 1.066250000000001 ============================== Iteration 3 Current scale = 1.066250000000001 Pressure = -6906.626291 New scale = 1.0612500000000011 ============================== Iteration 4 Current scale = 1.0612500000000011 Pressure = -3898.902872 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 12 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 5 | 3 | 8 4600 | 0 | 4 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4414.40 K Uncertainty = 50.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4414.4184998316068 50.625739550339709 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 5 3 8 4600 0 4 4 4800 0 4 4 5200 0 1 1 current fit 1 4414.4184998316068 50.625739550339709 possibilities: current fit 0 4414.4184998316068 50.625739550339709 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 16 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4600, 4600, 4 Adaptive temp step = 100 4600 4200, 4200, 4 Adaptive temp step = 100 4200 Start running job (temp, id) 4200 1000 ... Using closest available scale or default: 1.0487500000000012 ============================== Iteration 1 Current scale = 1.0487500000000012 Pressure = 11853.481700 New scale = 1.0587500000000012 ============================== Iteration 2 Current scale = 1.0587500000000012 Pressure = -2386.653421 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1100 ... Using scale from current temperature folder: 1.0587500000000012 ============================== Iteration 1 Current scale = 1.0587500000000012 Pressure = -18135.280323 Step reduced to 0.005 New scale = 1.0537500000000013 ============================== Iteration 2 Current scale = 1.0537500000000013 Pressure = 11987.281700 Step reduced to 0.0025 New scale = 1.0562500000000012 ============================== Iteration 3 Current scale = 1.0562500000000012 Pressure = -23866.358130 Step reduced to 0.00125 New scale = 1.0550000000000013 ============================== Iteration 4 Current scale = 1.0550000000000013 Pressure = -11439.855990 New scale = 1.0537500000000013 ============================== Iteration 5 Current scale = 1.0537500000000013 Pressure = -9833.806489 New scale = 1.0525000000000013 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1200 ... Using scale from current temperature folder: 1.0525000000000013 ============================== Iteration 1 Current scale = 1.0525000000000013 Pressure = -1877.234225 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1300 ... Using scale from current temperature folder: 1.0525000000000013 ============================== Iteration 1 Current scale = 1.0525000000000013 Pressure = 10358.648910 New scale = 1.0625000000000013 ============================== Iteration 2 Current scale = 1.0625000000000013 Pressure = -3445.789200 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 16 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1800 ... Using scale from current temperature folder: 1.0612500000000011 ============================== Iteration 1 Current scale = 1.0612500000000011 Pressure = 17098.716700 New scale = 1.0712500000000011 ============================== Iteration 2 Current scale = 1.0712500000000011 Pressure = -6695.153460 Step reduced to 0.005 New scale = 1.0662500000000013 ============================== Iteration 3 Current scale = 1.0662500000000013 Pressure = -15911.765140 New scale = 1.0612500000000014 ============================== Iteration 4 Current scale = 1.0612500000000014 Pressure = 9031.150520 Step reduced to 0.0025 New scale = 1.0637500000000013 ============================== Iteration 5 Current scale = 1.0637500000000013 Pressure = -134.992350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1900 ... Using scale from current temperature folder: 1.0637500000000013 ============================== Iteration 1 Current scale = 1.0637500000000013 Pressure = -11918.044430 Step reduced to 0.005 New scale = 1.0587500000000014 ============================== Iteration 2 Current scale = 1.0587500000000014 Pressure = 11140.990070 Step reduced to 0.0025 New scale = 1.0612500000000014 ============================== Iteration 3 Current scale = 1.0612500000000014 Pressure = -11869.602699 Step reduced to 0.00125 New scale = 1.0600000000000014 ============================== Iteration 4 Current scale = 1.0600000000000014 Pressure = 18760.727000 Step reduced to 0.000625 New scale = 1.0606250000000015 ============================== Iteration 5 Current scale = 1.0606250000000015 Pressure = 4989.728130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2000 ... Using scale from current temperature folder: 1.0606250000000015 ============================== Iteration 1 Current scale = 1.0606250000000015 Pressure = -4900.336979 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2100 ... Using scale from current temperature folder: 1.0606250000000015 ============================== Iteration 1 Current scale = 1.0606250000000015 Pressure = -5913.104960 Step reduced to 0.005 New scale = 1.0556250000000016 ============================== Iteration 2 Current scale = 1.0556250000000016 Pressure = 10778.013400 Step reduced to 0.0025 New scale = 1.0581250000000015 ============================== Iteration 3 Current scale = 1.0581250000000015 Pressure = 16910.360000 New scale = 1.0606250000000015 ============================== Iteration 4 Current scale = 1.0606250000000015 Pressure = -109.615513 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2200 ... Using scale from current temperature folder: 1.0606250000000015 ============================== Iteration 1 Current scale = 1.0606250000000015 Pressure = 21028.725900 New scale = 1.0706250000000015 ============================== Iteration 2 Current scale = 1.0706250000000015 Pressure = -12646.640830 Step reduced to 0.005 New scale = 1.0656250000000016 ============================== Iteration 3 Current scale = 1.0656250000000016 Pressure = -6499.347240 New scale = 1.0606250000000017 ============================== Iteration 4 Current scale = 1.0606250000000017 Pressure = -6620.371479 New scale = 1.0556250000000018 ============================== Iteration 5 Current scale = 1.0556250000000018 Pressure = 25194.934600 Step reduced to 0.0025 New scale = 1.0581250000000018 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2300 ... Using scale from current temperature folder: 1.0581250000000018 ============================== Iteration 1 Current scale = 1.0581250000000018 Pressure = 12899.175240 New scale = 1.0681250000000018 ============================== Iteration 2 Current scale = 1.0681250000000018 Pressure = -8246.518708 Step reduced to 0.005 New scale = 1.0631250000000019 ============================== Iteration 3 Current scale = 1.0631250000000019 Pressure = 3489.302720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2400 ... Using scale from current temperature folder: 1.0631250000000019 ============================== Iteration 1 Current scale = 1.0631250000000019 Pressure = -14856.377680 Step reduced to 0.005 New scale = 1.058125000000002 ============================== Iteration 2 Current scale = 1.058125000000002 Pressure = 6767.214500 Step reduced to 0.0025 New scale = 1.060625000000002 ============================== Iteration 3 Current scale = 1.060625000000002 Pressure = -3516.594270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2500 ... Using scale from current temperature folder: 1.060625000000002 ============================== Iteration 1 Current scale = 1.060625000000002 Pressure = 3655.035670 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out Collected 39 folders Wrote phase_pred.csv Label counts: solid = 20 liquid = 19 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4200 | 4 | 0 | 4 4400 | 6 | 10 | 16 4600 | 0 | 4 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4375.57 K Uncertainty = 32.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4375.2847747253445 33.160064522502552 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4200 4 0 4 4400 6 10 16 4600 0 4 4 4800 0 4 4 5200 0 1 1 current fit 1 4375.2847747253445 33.160064522502552 possibilities: current fit 0 4375.2847747253445 33.160064522502552 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 -10.405522 0.129811 1008.076521 12.853745 -471.328146 -0.00000034 down 5.110e-09 1500/1 -10.339999 0.197231 1531.645560 12.981279 1263.424051 -0.00000128 down 1.080e-08 2000/1 -10.267548 0.260792 2025.243825 13.141934 446.510347 -0.00000197 down 8.970e-08 2800/1 -10.136957 0.360331 2798.242950 13.455043 -444.952743 -0.00000043 down 8.020e-08 3600/1 -9.965534 0.466018 3618.982370 13.836512 7443.601300 -0.00001200 down 1.710e-07 4000/1 -9.805488 0.515257 4001.357085 14.242254 2318.188618 -0.00001144 down 1.810e-07 4000/2 -9.783754 0.516774 4013.138490 14.329026 4694.086082 -0.00001515 down 1.130e-07 4000/3 -9.725650 0.513922 3990.990165 14.485547 -1614.178948 -0.00000821 down 1.270e-07 4000/4 -9.748176 0.514099 3992.368375 14.477050 -6793.280240 -0.00001562 down 2.410e-07 4200/1 -9.546910 0.540454 4197.034020 14.998925 -141.548492 -0.00000682 down 1.040e-06 4200/2 -9.633038 0.540765 4199.446270 14.794239 -3538.075880 -0.00001138 down 2.640e-07 4200/3 -9.577792 0.544106 4225.392205 15.149581 -23779.283140 -0.00001277 down 5.290e-08 4200/4 -9.657847 0.543836 4223.296745 14.588128 6356.155870 -0.00001643 down 2.290e-07 4400/1 -9.457732 0.569354 4421.463595 15.273404 -5230.948695 -0.00000032 down 1.770e-07 4400/10 -8.993539 0.565723 4393.262775 16.306129 17566.956425 0.00003310 up 7.620e-05 4400/11 -9.026977 0.570799 4432.682125 16.094435 27220.942000 0.00004262 up 7.470e-05 4400/12 -9.027725 0.556738 4323.490120 15.754201 37715.435800 0.00005793 up 6.400e-05 4400/13 -9.438429 0.573344 4452.443885 15.357746 -2765.877929 -0.00000103 down 4.920e-07 4400/14 -9.177752 0.557346 4328.213995 15.616734 21796.930305 0.00002949 up 3.880e-05 4400/15 -9.022252 0.565956 4395.072575 16.061687 24814.928705 0.00004458 up 6.430e-05 4400/16 -9.075934 0.553370 4297.336905 15.904914 23243.875178 0.00004286 up 4.540e-05 4400/2 -9.479766 0.561354 4359.332655 15.292531 -14952.242652 -0.00000698 down 3.360e-07 4400/3 -9.477888 0.573660 4454.899435 15.238324 -8637.341750 -0.00000255 down 6.590e-07 4400/4 -9.018950 0.563493 4375.948325 16.042606 24724.216617 0.00005972 up 9.280e-05 4400/5 -9.568407 0.565078 4388.253700 15.023539 -10875.570605 -0.00001498 down 1.110e-07 4400/6 -9.019899 0.566971 4402.960220 16.056080 23426.666040 0.00004314 up 8.120e-05 4400/7 -9.448136 0.561991 4364.282175 15.253070 -10312.940530 -0.00000627 down 1.700e-06 4400/8 -9.012578 0.566404 4398.556210 16.170325 15337.948930 0.00004049 up 8.090e-05 4400/9 -9.415158 0.563252 4374.073575 15.288958 3730.678526 0.00000011 up 3.610e-06 4600/1 -8.964106 0.587967 4566.002240 16.273011 18591.578641 0.00003405 up 1.160e-04 4600/2 -8.945587 0.585617 4547.756735 16.443076 20243.772010 0.00002475 up 9.000e-05 4600/3 -8.931969 0.590473 4585.465780 16.698142 9720.737805 0.00001855 up 9.140e-05 4600/4 -8.971082 0.592679 4602.599210 16.316872 22216.787227 0.00002678 up 1.050e-04 4800/1 -8.887903 0.612446 4756.102390 16.740861 13292.847405 0.00001812 up 1.340e-04 4800/2 -8.919213 0.614944 4775.504010 16.456410 26964.533570 0.00002068 up 8.470e-05 4800/3 -8.889970 0.620039 4815.070660 16.848917 6661.482126 0.00001172 up 1.250e-04 4800/4 -8.911872 0.619930 4814.219675 16.717948 13118.720209 0.00001367 up 1.650e-04 500/1 -10.469956 0.064091 497.711629 12.699261 235.238426 -0.00000031 down 6.940e-10 5200/1 -8.810543 0.664518 5160.484765 17.223066 6147.500084 0.00001257 up 1.770e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/summary.out Collected 39 folders Wrote phase_pred.csv Label counts: solid = 20 liquid = 19 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4200 | 4 | 0 | 4 4400 | 6 | 10 | 16 4600 | 0 | 4 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4375.52 K Uncertainty = 32.92 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/a898fb6e-6189-4847-84a3-3c0364a10335/HfC/Dir_lammps/cost_table.out Collected 161 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 39 Total log files (incl. subruns) = 161 Total wall time = 43:17:27 Total seconds = 155847 Total GPU hours = 43.29 ==================================== === PBE correction === N rows with PBE energy = 20 MT_LMP = 4375.519773749373 STD_LMP = 32.92272720379056 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.60211197 PBE_energy_eV_per_atom = -11.05809844 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.06450712 PBE_energy_eV_per_atom = -10.56192646 DH_LMP_raw_PBE = 0.53760485 eV/atom DH_LMP_PBE = 0.49249754 eV/atom DH_PBE = 0.45106468 eV/atom Cp_solid_PBE = 2.36101636e-04 eV/atom/K Cp_liquid_PBE = 3.27739683e-04 eV/atom/K Cp_avg_PBE = 2.81920660e-04 eV/atom/K DeltaT_PBE = 160.00 K DH_raw_PBE = 0.49617198 eV/atom MT_PBE = 4007.41573947 K