======================================================================================================= 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) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: -5.9999999999999999E-016 10.180290823208948 -10.180290823208948 -5.9999999999999999E-016 10.180290823208948 10.180290823208948 15.270436234813420 0.0000000000000000 9.0000000000000003E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.397 14.397 15.270 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 2.8946821638540225E-018 -2.8946821638540225E-018 6.5486013930643835E-002 4.9114510447982873E-002 4.9114510447982873E-002 3.8595762184720302E-018 -4.9114510447982873E-002 4.9114510447982873E-002 0.0000000000000000 In SUPER-cell, number of atoms: 96 192 total: 288 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [96, 192] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 36215.341800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -9417.431322 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 11439.813880 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 1316.309858 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 32727.063000 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -11100.048260 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 9967.801320 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -1296.790120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 33465.354180 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -9754.807545 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 13326.007460 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -499.046108 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 27952.741300 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -2862.685480 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/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 = 6623.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6615.9328569345034 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 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 31660.936100 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 6970.557260 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = -10815.291670 Step reduced to 0.005 New scale = 1.0475000000000003 ============================== Iteration 4 Current scale = 1.0475000000000003 Pressure = -7546.649110 New scale = 1.0425000000000004 ============================== Iteration 5 Current scale = 1.0425000000000004 Pressure = 10899.892910 Step reduced to 0.0025 New scale = 1.0450000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/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 = 9719.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9739.6177072685477 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 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 35255.297600 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 15286.064800 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = 14331.122772 New scale = 1.0750000000000004 ============================== Iteration 4 Current scale = 1.0750000000000004 Pressure = 3423.255600 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/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 = 14267.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14277.910864148285 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 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0750000000000004 ============================== Iteration 1 Current scale = 1.0750000000000004 Pressure = -17000.601700 Step reduced to 0.005 New scale = 1.0700000000000005 ============================== Iteration 2 Current scale = 1.0700000000000005 Pressure = -14218.941840 New scale = 1.0650000000000006 ============================== Iteration 3 Current scale = 1.0650000000000006 Pressure = -6038.832060 New scale = 1.0600000000000007 ============================== Iteration 4 Current scale = 1.0600000000000007 Pressure = -6394.463140 New scale = 1.0550000000000008 ============================== Iteration 5 Current scale = 1.0550000000000008 Pressure = -4301.705090 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14373.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14363.763719933970 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 830.024860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -499.763249 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [96, 192] 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/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 2 | 0 | 2 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2862.06 K Uncertainty = 13690.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2862.0631183400001 13755.754495345986 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 2 0 2 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 3469.029110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -1576.850130 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 4275.913000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -1616.596730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 7202.553800 New scale = 1.0650000000000008 ============================== Iteration 2 Current scale = 1.0650000000000008 Pressure = -8683.452872 Step reduced to 0.005 New scale = 1.060000000000001 ============================== Iteration 3 Current scale = 1.060000000000001 Pressure = -7387.084789 New scale = 1.055000000000001 ============================== Iteration 4 Current scale = 1.055000000000001 Pressure = 7083.479087 Step reduced to 0.0025 New scale = 1.057500000000001 ============================== Iteration 5 Current scale = 1.057500000000001 Pressure = 8587.528130 New scale = 1.060000000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.74 K Uncertainty = 106.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.5706118586086 106.59131841116171 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.5706118586086 106.59131841116171 possibilities: current fit 0 2997.5706118586086 106.59131841116171 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 -9.313741 0.129754 1005.567459 12.185894 1061.157203 -0.00000020 down 1.040e-08 1500/1 -9.237021 0.192877 1494.752985 12.427879 -342.333975 -0.00000080 down 4.410e-08 2000/1 -9.159907 0.257896 1998.638730 12.651038 3778.595319 -0.00000402 down 7.000e-08 2800/1 -8.950569 0.359510 2786.130415 13.445382 1621.325562 0.00000198 up 2.760e-07 2800/2 -8.946970 0.357780 2772.719010 13.458684 -1552.428825 0.00000423 up 2.000e-07 2800/3 -8.947927 0.359894 2789.102530 13.486882 -3322.649530 0.00000337 up 2.090e-07 2800/4 -8.952085 0.360063 2790.412045 13.450212 -2413.255125 -0.00000002 down 2.900e-07 3200/1 -8.801075 0.410439 3180.818675 14.261575 38733.685750 0.00001284 up 3.170e-05 3200/2 -8.801969 0.408858 3168.567590 14.255050 39923.023300 0.00000957 up 3.080e-05 3200/3 -8.774228 0.411509 3189.106815 15.044821 26389.621840 0.00000897 up 5.650e-05 3200/4 -8.770691 0.408320 3164.397460 15.085573 24463.484150 0.00000796 up 4.430e-05 3600/1 -8.693593 0.461906 3579.674630 15.786732 22654.151400 0.00000599 up 7.560e-05 500/1 -9.387127 0.064810 502.261797 11.961892 -818.113627 -0.00000015 down 3.780e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.95 K Uncertainty = 106.75 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 51 Total wall time = 33:02:12 Total seconds = 118932 Total GPU hours = 33.04 ==================================== /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [96, 192] 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/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2996.96 K Uncertainty = 106.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.6972333891008 106.76661373583195 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.6972333891008 106.76661373583195 possibilities: current fit 0 2997.6972333891008 106.76661373583195 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.060000000000001 ============================== Iteration 1 Current scale = 1.060000000000001 Pressure = -6655.613060 Step reduced to 0.005 New scale = 1.055000000000001 ============================== Iteration 2 Current scale = 1.055000000000001 Pressure = -9695.601319 New scale = 1.0500000000000012 ============================== Iteration 3 Current scale = 1.0500000000000012 Pressure = -909.425670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.0500000000000012 ============================== Iteration 1 Current scale = 1.0500000000000012 Pressure = 329.307860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.0500000000000012 ============================== Iteration 1 Current scale = 1.0500000000000012 Pressure = 5904.800710 New scale = 1.0600000000000012 ============================== Iteration 2 Current scale = 1.0600000000000012 Pressure = -10286.525761 Step reduced to 0.005 New scale = 1.0550000000000013 ============================== Iteration 3 Current scale = 1.0550000000000013 Pressure = -5079.826402 New scale = 1.0500000000000014 ============================== Iteration 4 Current scale = 1.0500000000000014 Pressure = 4363.154180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.0500000000000014 ============================== Iteration 1 Current scale = 1.0500000000000014 Pressure = 4342.025290 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 2709.907990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 5385.887830 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -16041.120536 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -5455.529050 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 1244.605930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 3044.401050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -210.869940 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9c0cca81-9e48-4afb-8d28-7855c14ddb7a/Zr4O8/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 15 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 | 8 | 0 | 8 3000 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3041.84 K Uncertainty = 51.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3041.7866524038227 51.749598310754166 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3000 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 3041.7866524038227 51.749598310754166 possibilities: current fit 0 3041.7866524038227 51.749598310754166 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 8 MD duplicate(s) at 3000.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 3100, 3100, 4 Adaptive temp step = 100 3100 Start running job (temp, id) 3100 1000 ... Using closest available scale or default: 1.060000000000001 ============================== Iteration 1 Current scale = 1.060000000000001 Pressure = -11073.120550 Step reduced to 0.005 New scale = 1.055000000000001 ============================== Iteration 2 Current scale = 1.055000000000001 Pressure = -2715.240180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1100 ... Using scale from current temperature folder: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = -3291.142870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1200 ... Using scale from current temperature folder: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = -757.458580 Converged! Now running full trajectory...