======================================================================================================= 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: -3.8687179999999999 5.9147399600000004 7.9043203200000001 8.9766551600000000 -2.0843480000000001E-002 5.6434614000000005 4.7178572200000000 8.9033751599999995 -5.6521472999999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.603 10.603 11.553 85.192 94.808 85.022 In UNIT-cell, number of atoms: 2 1 total: 3 Inverse Matrix is: -3.9039911374718121E-002 8.0844594528489966E-002 2.6124475533396092E-002 6.0250149284120626E-002 -1.2012963643715509E-002 7.2263117177890315E-002 6.2320554663385611E-002 4.8558064275991027E-002 -4.1287461142468118E-002 In SUPER-cell, number of atoms: 64 32 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps ['Si', 'Mo'] elements: ['Si', 'Mo'] counts: [64, 32] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -6898.080200 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 20185.953100 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 6348.139230 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -6898.077220 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -358.636797 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 = 22553.236900 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -30261.834900 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -5514.181764 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 22553.295800 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 8362.371060 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 = 25673.470000 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -26307.671500 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -686.939901 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 105120.377100 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = 53985.994600 New scale = 1.02875 ============================== Iteration 3 Current scale = 1.02875 Pressure = 21404.614610 New scale = 1.03875 ============================== Iteration 4 Current scale = 1.03875 Pressure = -13569.803704 Step reduced to 0.005 New scale = 1.0337500000000002 ============================== Iteration 5 Current scale = 1.0337500000000002 Pressure = 3726.863080 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7240.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7230.5580759313716 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = -7732.481550 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = 10641.779270 Step reduced to 0.0025 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = 4379.936850 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6968.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6957.8845012264374 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = -13457.978050 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = 4723.412548 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6710.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6696.1250623262531 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 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 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 4647.225770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 8126.581230 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -29846.185200 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -16750.254700 New scale = 1.0287500000000005 ============================== Iteration 4 Current scale = 1.0287500000000005 Pressure = 8423.616030 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = -1599.400765 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 129.512933 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = -795.073400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = 4060.795438 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = 12339.379500 New scale = 1.0437500000000002 ============================== Iteration 2 Current scale = 1.0437500000000002 Pressure = -24755.145620 Step reduced to 0.005 New scale = 1.0387500000000003 ============================== Iteration 3 Current scale = 1.0387500000000003 Pressure = -6659.453870 New scale = 1.0337500000000004 ============================== Iteration 4 Current scale = 1.0337500000000004 Pressure = 4429.412130 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 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 | 3 | 1 | 4 2000 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2000.22 K Uncertainty = 6436.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2000.2200425000001 6447.0768201414048 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 2 2 4 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 56.995569 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -3181.012909 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 2199.530362 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 13452.147740 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = -20312.738290 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 3 Current scale = 1.0387500000000005 Pressure = -3479.198420 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 2 | 2 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1988.44 K Uncertainty = 6722.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1988.4444222640002 6709.6584833829029 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 2 2 4 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 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 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 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 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -981.728420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -2559.562626 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -4071.318020 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2004.46 K Uncertainty = 113.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2004.6014224844366 113.77520666453940 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 2 2 4 2200 0 4 4 current fit 1 2004.6014224844366 113.77520666453940 possibilities: current fit 1 2004.8657647004147 113.41678078595086 possibilities: 500.00000000000000 2 0 2 1 2005.2115000741603 114.27951842108649 1000.0000000000000 2 0 2 1 2003.0638909493625 109.14387847345067 1000.0000000000000 2 0 2 1 2003.6281774174538 110.32884836874807 1500.0000000000000 2 0 2 1 1999.7706389654952 98.747503775909308 1500.0000000000000 2 0 2 1 1999.9868985528160 98.316908963051048 1750.0000000000000 8 0 8 1 1995.5286820105398 70.710142814978113 1750.0000000000000 7 1 8 1 1954.1599782913054 1001.4994197905952 1875.0000000000000 6 2 8 1 2009.2985703718505 120.24279999426906 1875.0000000000000 6 2 8 1 2009.3212378899325 119.03628911051321 2000.0000000000000 4 4 8 1 2007.4057148957174 97.347734424797906 2000.0000000000000 3 5 8 1 1964.2571066145354 60.762887659163262 2200.0000000000000 0 8 8 1 1968.5656495208523 52.138339112216272 750.00000000000000 4 0 4 1 2003.8033090142965 110.86431851601887 1250.0000000000000 4 0 4 1 1997.1000731541881 92.750925891651150 1625.0000000000000 4 0 4 1 1993.2847094504734 76.116715150071499 1812.5000000000000 3 1 4 1 2032.7200639348075 200.19149133867637 1937.5000000000000 2 2 4 1 1988.8103974682972 99.975832376807489 2100.0000000000000 1 3 4 1 1989.0321150006068 69.139381945162640 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 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: 2 MD duplicate(s) at 1500.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 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 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = -1810.813037 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1999.79 K Uncertainty = 98.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1999.4429985763011 97.893447227105000 500 1 0 1 1000 1 0 1 1500 2 0 2 1750 4 0 4 1875 3 1 4 2000 2 2 4 2200 0 4 4 current fit 1 1999.4429985763011 97.893447227105000 possibilities: current fit 1 1999.7466121236712 98.969192788870529 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 -7.597066 0.127978 995.262409 13.967107 -1218.390281 0.00000036 up 1.820e-09 P1 (1) 1500/1 -7.525627 0.194591 1513.300280 14.177538 -2051.925073 -0.00000050 down 1.650e-08 P1 (1) 1500/2 -7.523709 0.193383 1503.912690 14.181784 -2430.213592 0.00000090 up 3.470e-07 P1 (1) 1750/1 -7.217448 0.225684 1755.107335 15.106292 2390.582648 0.00000005 up 2.540e-06 P1 (1) 1750/2 -7.280640 0.230111 1789.536455 14.791395 2661.303024 -0.00001001 down 5.470e-07 P1 (1) 1750/3 -7.276616 0.228075 1773.706570 14.847273 8270.787660 -0.00000909 down 1.910e-07 P1 (1) 1750/4 -7.313132 0.224045 1742.364010 14.491681 20871.799050 -0.00001386 down 9.710e-09 P1 (1) 1875/1 -7.274104 0.243419 1893.033210 14.885109 6474.947840 -0.00000390 down 2.770e-06 P1 (1) 1875/2 -7.292913 0.243394 1892.839745 14.764589 2884.138499 -0.00000609 down 4.920e-07 P1 (1) 1875/3 -7.326555 0.240977 1874.038835 14.612874 10938.614825 -0.00000877 down 1.160e-07 P1 (1) 1875/4 -7.219470 0.243220 1891.482810 15.119065 573.434238 -0.00000607 down 5.350e-06 P1 (1) 2000/1 -7.212589 0.254525 1979.400915 15.103100 5615.752051 -0.00000410 down 6.830e-06 P1 (1) 2000/2 -7.244789 0.258066 2006.934420 14.942412 7329.026114 -0.00000655 down 9.950e-07 P1 (1) 2000/3 -7.170716 0.260403 2025.109315 15.310789 -5143.768909 -0.00000433 down 4.370e-06 P1 (1) 2000/4 -7.195151 0.257177 2000.027650 15.185766 2376.725313 -0.00000233 down 2.880e-06 P1 (1) 2200/1 -7.129902 0.281157 2186.510565 15.434689 3628.316231 -0.00000186 down 4.890e-06 P1 (1) 2200/2 -7.193079 0.287025 2232.146440 15.158143 2406.384302 -0.00001005 down 3.280e-06 P1 (1) 2200/3 -7.061989 0.282583 2197.606240 15.834735 -11077.020690 -0.00000203 down 9.770e-06 P1 (1) 2200/4 -7.043311 0.278952 2169.366930 15.762713 1166.733403 0.00000490 up 6.190e-06 P1 (1) 500/1 -7.667194 0.063899 496.931756 13.765968 1095.206523 -0.00000014 down 2.090e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1999.89 K Uncertainty = 98.19 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/f371d05e-7c49-4857-ae46-e2aa4b97f9ec/Si2Mo/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 66 Total wall time = 21:14:05 Total seconds = 76445 Total GPU hours = 21.23 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1999.8919438976463 STD_LMP = 98.1889696085053 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.27383271 PBE_energy_eV_per_atom = -7.28811111 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.20854826 PBE_energy_eV_per_atom = -7.22638826 DH_LMP_raw_PBE = 0.06528444 eV/atom DH_LMP_PBE = 0.05446095 eV/atom DH_PBE = 0.05089935 eV/atom Cp_solid_PBE = 3.00792129e-04 eV/atom/K Cp_liquid_PBE = 3.48617369e-04 eV/atom/K Cp_avg_PBE = 3.24704749e-04 eV/atom/K DeltaT_PBE = 33.33 K DH_raw_PBE = 0.06172285 eV/atom MT_PBE = 1869.10446079 K