======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.657164180000001 -7.9188089700000006 8.2294698799999999 0.0000000000000000 7.9188180300000006 8.2294699300000005 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.657 11.421 11.421 87.796 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002 0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002 -9.3833592418203687E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 45 90 total: 135 POSCAR_STRCT atoms = 135 Accepted radius = 11 with 135 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', 'B'] counts: [45, 90] 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 = -1982.434676 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 20505.159200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -36706.431300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8673.985210 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 20505.210400 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 5670.130836 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 17920.609160 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -40320.322000 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -11431.030910 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 17920.438080 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 2657.064132 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 25610.984900 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -31310.509100 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -5247.136345 New scale = 1.0075000000000005 ============================== Iteration 4 Current scale = 1.0075000000000005 Pressure = 25601.284700 Step reduced to 0.0025 New scale = 1.0100000000000005 ============================== Iteration 5 Current scale = 1.0100000000000005 Pressure = 9416.606440 New scale = 1.0125000000000004 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/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 = 6624.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.9001932979154 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: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 41889.958500 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 3835.194220 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/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 = 9754.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9749.5768837429387 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 81537.381000 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 34405.620000 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -28891.865000 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = 4233.466000 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/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 = 12738.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12757.218254730225 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 45453.190000 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = 23425.549000 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = -30237.104300 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = 16163.602000 Step reduced to 0.0025 New scale = 1.0550000000000006 ============================== Iteration 5 Current scale = 1.0550000000000006 Pressure = 1328.479440 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17726.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17716.780318128567 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 0 1 1 === Find next job to run === 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: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -55544.429000 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -21829.188000 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = 6321.484250 Step reduced to 0.0025 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = -1807.969000 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/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 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16732.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16672.086389054992 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 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 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -15879.285000 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = 2249.019750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -135.569000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -12117.067000 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = 44649.608000 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = 13386.660000 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 30874.965457 New scale = 1.0450000000000008 ============================== Iteration 5 Current scale = 1.0450000000000008 Pressure = 7716.668550 New scale = 1.0475000000000008 Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -41404.540000 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -7084.373400 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = 11369.223000 Step reduced to 0.0025 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = -173.214170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 54368.855173 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -20750.312533 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = 5372.570224 Step reduced to 0.0025 New scale = 1.0550000000000008 ============================== Iteration 4 Current scale = 1.0550000000000008 Pressure = 6175.755750 New scale = 1.0575000000000008 ============================== Iteration 5 Current scale = 1.0575000000000008 Pressure = -33365.288000 Step reduced to 0.00125 New scale = 1.0562500000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0562500000000008 ============================== Iteration 1 Current scale = 1.0562500000000008 Pressure = 2410.842660 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4007.16 K Uncertainty = 1147.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4007.1561966164236 1147.7088249188992 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 3 1 4 4400 0 4 4 === Find next job to run === 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 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 13159.601000 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -24667.991060 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -16499.423680 New scale = 1.0375000000000008 ============================== Iteration 4 Current scale = 1.0375000000000008 Pressure = 26055.699875 Step reduced to 0.0025 New scale = 1.0400000000000007 ============================== Iteration 5 Current scale = 1.0400000000000007 Pressure = -15555.036250 Step reduced to 0.00125 New scale = 1.0387500000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0387500000000007 ============================== Iteration 1 Current scale = 1.0387500000000007 Pressure = -4722.343100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0387500000000007 ============================== Iteration 1 Current scale = 1.0387500000000007 Pressure = -7204.990600 Step reduced to 0.005 New scale = 1.0337500000000008 ============================== Iteration 2 Current scale = 1.0337500000000008 Pressure = 33578.701000 Step reduced to 0.0025 New scale = 1.0362500000000008 ============================== Iteration 3 Current scale = 1.0362500000000008 Pressure = 17851.764943 New scale = 1.0387500000000007 ============================== Iteration 4 Current scale = 1.0387500000000007 Pressure = -4904.320359 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4096.43 K Uncertainty = 155.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4095.7386527128911 155.09147803833844 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 3 1 4 4400 0 4 4 current fit 1 4095.7386527128911 155.09147803833844 possibilities: current fit 0 4095.7386527128911 155.09147803833844 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 -8.226811 0.128099 994.703557 10.576398 -5289.349860 0.00000061 up 1.230e-09 1500/1 -8.160311 0.194276 1508.574500 10.685608 82.064683 0.00000012 up 3.110e-08 2000/1 -8.088223 0.260063 2019.415015 10.842935 -1086.363639 -0.00000014 down 2.470e-09 2800/1 -7.968706 0.367222 2851.511660 11.048575 5452.691739 -0.00000210 down 1.200e-08 3600/1 -7.736149 0.468488 3637.856425 11.628088 -12299.088174 -0.00001307 down 1.610e-08 P1 (1) 3600/2 -7.759414 0.463419 3598.495740 11.440735 9418.758995 -0.00000530 down 3.630e-09 3600/3 -7.794817 0.467527 3630.394385 11.363669 12490.904460 -0.00000667 down 1.720e-07 P1 (1) 3600/4 -7.742147 0.468274 3636.188950 11.483683 6137.959630 -0.00000409 down 1.050e-07 P1 (1) 4000/1 -7.529762 0.513598 3988.141140 12.154159 -24834.054550 -0.00001169 down 8.890e-07 P1 (1) 4000/2 -7.242608 0.506306 3931.513960 12.825439 -3764.794123 0.00002345 up 1.550e-05 P1 (1) 4000/3 -7.649610 0.520289 4040.093805 11.814430 -10547.545155 -0.00000981 down 3.220e-08 P1 (1) 4000/4 -7.554955 0.519825 4036.488900 12.113120 -23513.354150 -0.00001303 down 4.210e-08 P1 (1) 4400/1 -6.899582 0.557657 4330.258390 13.376961 36273.345200 0.00005993 up 1.080e-04 P1 (1) 4400/2 -6.884364 0.561622 4361.045965 13.540433 29304.230245 0.00005231 up 1.220e-04 P1 (1) 4400/3 -6.876485 0.551630 4283.459875 13.600092 25069.296550 0.00002983 up 1.220e-04 P1 (1) 4400/4 -6.868247 0.561410 4359.399235 13.782563 16875.946640 0.00001937 up 1.220e-04 P1 (1) 500/1 -8.294487 0.064160 498.211164 10.410366 1911.804001 -0.00000011 down 1.280e-08 ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4095.25 K Uncertainty = 154.20 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/cost_table.out Collected 76 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 76 Total wall time = 21:37:52 Total seconds = 77872 Total GPU hours = 21.63 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 4095.245677612574 STD_LMP = 154.20294124386203 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.68739746 PBE_energy_eV_per_atom = -7.68547120 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.93840867 PBE_energy_eV_per_atom = -7.02782801 DH_LMP_raw_PBE = 0.74898879 eV/atom DH_LMP_PBE = 0.59148390 eV/atom DH_PBE = 0.50013830 eV/atom Cp_solid_PBE = 1.91412202e-04 eV/atom/K Cp_liquid_PBE = 9.12882639e-04 eV/atom/K Cp_avg_PBE = 2.87118303e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.65764320 eV/atom MT_PBE = 3462.79791886 K