======================================================================================================= 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: -4.8100473000000008 -5.4419509100000001 8.3312548900000003 -2.8860283000000000 -8.1629263099999996 -8.3312457100000010 9.6200944800000006 -5.4419509200000000 3.3324970600000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.053 12.015 11.544 94.592 85.007 94.797 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.7792648927317445E-002 -1.7922283197798851E-002 7.4676073405658142E-002 -4.6467423452098089E-002 -6.3364719474582568E-002 -4.2243127568423591E-002 6.2084483977036045E-002 -5.1737070633786242E-002 1.5521121422232591E-002 In SUPER-cell, number of atoms: 58 58 total: 116 POSCAR_STRCT atoms = 116 Accepted radius = 11 with 116 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps ['Zr', 'C'] elements: ['Zr', 'C'] counts: [58, 58] 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 = -9628.486560 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 21153.946200 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5288.974709 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -9628.486560 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -2286.468722 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 = 20355.414600 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -41590.977700 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -12323.798270 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 20355.414600 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 3955.298266 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 26905.211500 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -32154.862200 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = -4625.623470 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 = 19390.472400 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -34250.210900 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -9647.344240 New scale = 1.0062500000000003 ============================== Iteration 4 Current scale = 1.0062500000000003 Pressure = 19390.472300 Step reduced to 0.0025 New scale = 1.0087500000000003 ============================== Iteration 5 Current scale = 1.0087500000000003 Pressure = 4063.783490 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/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 = 6602.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.3341243924751 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: 1.0087500000000003 ============================== Iteration 1 Current scale = 1.0087500000000003 Pressure = 68564.809100 New scale = 1.0187500000000003 ============================== Iteration 2 Current scale = 1.0187500000000003 Pressure = 16485.962740 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = -23898.812860 Step reduced to 0.005 New scale = 1.0237500000000004 ============================== Iteration 4 Current scale = 1.0237500000000004 Pressure = -4417.349373 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/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 = 9748.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9725.1094708550536 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: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = 73550.653800 New scale = 1.0337500000000004 ============================== Iteration 2 Current scale = 1.0337500000000004 Pressure = 41578.183400 New scale = 1.0437500000000004 ============================== Iteration 3 Current scale = 1.0437500000000004 Pressure = 17024.063230 New scale = 1.0537500000000004 ============================== Iteration 4 Current scale = 1.0537500000000004 Pressure = -23735.268990 Step reduced to 0.005 New scale = 1.0487500000000005 ============================== Iteration 5 Current scale = 1.0487500000000005 Pressure = 545.764630 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/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 = 14252.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14236.773014512057 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: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = -55456.480300 Step reduced to 0.005 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = -43715.433200 New scale = 1.0387500000000007 ============================== Iteration 3 Current scale = 1.0387500000000007 Pressure = -24676.878810 New scale = 1.0337500000000008 ============================== Iteration 4 Current scale = 1.0337500000000008 Pressure = -9005.730830 New scale = 1.028750000000001 ============================== Iteration 5 Current scale = 1.028750000000001 Pressure = 8132.692310 Step reduced to 0.0025 New scale = 1.0312500000000009 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13752.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13818.620844802603 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0312500000000009 ============================== Iteration 1 Current scale = 1.0312500000000009 Pressure = 17530.749500 New scale = 1.041250000000001 ============================== Iteration 2 Current scale = 1.041250000000001 Pressure = -9777.298130 Step reduced to 0.005 New scale = 1.036250000000001 ============================== Iteration 3 Current scale = 1.036250000000001 Pressure = 1519.546470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.036250000000001 ============================== Iteration 1 Current scale = 1.036250000000001 Pressure = -2056.289320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.036250000000001 ============================== Iteration 1 Current scale = 1.036250000000001 Pressure = -6571.970835 Step reduced to 0.005 New scale = 1.031250000000001 ============================== Iteration 2 Current scale = 1.031250000000001 Pressure = 27395.978200 Step reduced to 0.0025 New scale = 1.033750000000001 ============================== Iteration 3 Current scale = 1.033750000000001 Pressure = 12264.524060 New scale = 1.036250000000001 ============================== Iteration 4 Current scale = 1.036250000000001 Pressure = -3566.259630 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 2676.406360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = -10379.624380 Step reduced to 0.005 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = 25543.136100 Step reduced to 0.0025 New scale = 1.0462500000000006 ============================== Iteration 3 Current scale = 1.0462500000000006 Pressure = 20988.076200 New scale = 1.0487500000000005 ============================== Iteration 4 Current scale = 1.0487500000000005 Pressure = 8100.576210 New scale = 1.0512500000000005 ============================== Iteration 5 Current scale = 1.0512500000000005 Pressure = -6219.374910 Step reduced to 0.00125 New scale = 1.0500000000000005 Now running full trajectory... /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps ['Zr', 'C'] elements: ['Zr', 'C'] counts: [58, 58] 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/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 1 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3598.84 K Uncertainty = 11399.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3598.8428093673001 11378.132836922376 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 1 2 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -11847.038450 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 5876.188085 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 17820.843900 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = -16106.470350 Step reduced to 0.00125 New scale = 1.0487500000000005 ============================== Iteration 5 Current scale = 1.0487500000000005 Pressure = -10497.700490 New scale = 1.0475000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 8197.600740 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -4740.061836 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = 13368.416080 New scale = 1.0675000000000006 ============================== Iteration 2 Current scale = 1.0675000000000006 Pressure = -11167.793349 Step reduced to 0.005 New scale = 1.0625000000000007 ============================== Iteration 3 Current scale = 1.0625000000000007 Pressure = -1080.373699 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3579.78 K Uncertainty = 10859.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3579.7819168637184 10779.393562107791 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = -3961.111290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 1254.139500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 1951.811350 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.84 K Uncertainty = 110.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3519.5623852578924 110.69879118185189 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 4 4 current fit 1 3519.5623852578924 110.69879118185189 possibilities: current fit 0 3519.5623852578924 110.69879118185189 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 -9.558260 0.127739 992.513229 13.532652 376.061165 0.00000029 up 5.090e-09 1500/1 -9.484458 0.190840 1482.796570 13.723928 -1781.905362 0.00000090 up 3.050e-09 2000/1 -9.415658 0.262580 2040.201865 13.895733 -2678.362571 -0.00000222 down 1.440e-08 2800/1 -9.243049 0.361269 2806.994485 14.262877 6465.492569 -0.00000207 down 4.660e-08 3200/1 -9.096144 0.415561 3228.838550 14.861247 -16340.842777 -0.00000918 down 3.090e-07 3200/2 -9.130283 0.405596 3151.409775 14.635820 -2474.815875 -0.00001379 down 1.420e-07 3200/3 -9.063342 0.415152 3225.656560 15.029552 -18030.577312 -0.00001566 down 3.940e-07 3200/4 -9.090171 0.413307 3211.325295 14.765336 -2462.955948 -0.00001113 down 3.120e-07 3600/1 -8.597823 0.458305 3560.948575 16.021318 8840.628081 0.00003027 up 3.510e-05 3600/2 -8.847706 0.459652 3571.420330 15.584104 -4450.143885 -0.00000403 down 5.580e-09 3600/3 -8.736369 0.460013 3574.220160 15.684564 7028.673083 0.00002118 up 1.660e-05 3600/4 -8.477069 0.460541 3578.327150 16.199225 18817.403205 0.00004607 up 7.640e-05 4000/1 -8.359478 0.510964 3970.100445 17.085458 -1479.727696 0.00000967 up 1.260e-04 4000/2 -8.351161 0.511132 3971.408025 17.041668 2951.590867 0.00000848 up 1.270e-04 4000/3 -8.343217 0.505429 3927.096635 17.216069 2770.040115 0.00001065 up 1.070e-04 4000/4 -8.371620 0.516961 4016.694325 17.121898 -88.172453 0.00000630 up 8.910e-05 500/1 -9.627031 0.064321 499.763084 13.377589 -287.395552 0.00000024 up 9.310e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.91 K Uncertainty = 110.69 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d6d5daa0-b43c-45ae-a0c2-1d09fe012532/ZrC/Dir_lammps/cost_table.out Collected 71 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 71 Total wall time = 47:38:36 Total seconds = 171516 Total GPU hours = 47.64 ====================================