======================================================================================================= 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 = 18 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 20.801779260000000 14.977941630000000 9.9852944200000007 0.0000000000000000 -9.9852944200000007 14.977941630000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 20.802 18.001 18.001 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 0.0000000000000000 4.6221818018107222E-002 -3.0814545345404811E-002 -0.0000000000000000 3.0814545345404811E-002 4.6221818018107222E-002 4.8072810863968370E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 156 312 total: 468 POSCAR_STRCT atoms = 468 Accepted radius = 18 with 468 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps ['Si', 'O'] elements: ['Si', 'O'] counts: [156, 312] 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 = 17746.402500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 8355.033770 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 263.629737 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 7699.055780 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 557.940390 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1265.224832 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 165.840647 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/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 = 6611.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6640.5178680549270 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2354.227000 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/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 = 9739.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9742.3164936577032 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6948.822880 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -3.896173 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/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 = 14291.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14297.890464373673 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -4444.108940 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/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 = 13760.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13767.386071523031 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -7071.373319 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -1362.752411 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -1640.915370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3079.229709 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2586.689350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -737.319420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2651.738810 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/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 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3218.64 K Uncertainty = 3004.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3218.6442367499994 3010.8796611481985 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 1 4 3600 0 4 4 === 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -4158.246959 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps ['Si', 'O'] elements: ['Si', 'O'] counts: [156, 312] 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/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/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 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3218.64 K Uncertainty = 2989.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3218.6442367499994 3024.9122634903970 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 1 4 3600 0 4 4 === 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1496.715503 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 156.513874 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -4299.131940 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3298.42 K Uncertainty = 165.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3298.2159511848640 166.58211002174676 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 0 4 4 current fit 1 3298.2159511848640 166.58211002174676 possibilities: current fit 0 3298.2159511848640 166.58211002174676 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 480.214595 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3753.038931 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 3601.735260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 5533.119400 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -5965.035440 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -1518.514377 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2807.764986 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3076.295290 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps ['Si', 'O'] elements: ['Si', 'O'] counts: [156, 312] 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/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 14 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 | 4 | 0 | 4 3200 | 3 | 2 | 5 3400 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3363.51 K Uncertainty = 9969.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3363.5117520266158 9914.1655940078526 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 2 5 3400 3 1 4 3600 0 4 4 current fit 1 3363.5117520266158 9914.1655940078526 possibilities: current fit 1 3363.5117520266158 9959.4980046315231 possibilities: 500.00000000000000 2 0 2 1 3363.5117520266158 9910.8066235014830 1000.0000000000000 2 0 2 1 3364.4104492823899 9665.8491893656574 1000.0000000000000 2 0 2 1 3364.4104492823899 9699.3944485022566 1500.0000000000000 2 0 2 1 3333.5973748030774 9432.9626053633401 1500.0000000000000 2 0 2 1 3333.5973748030774 9417.7329731217342 2000.0000000000000 2 0 2 1 3338.3134255064601 9180.7855155918442 2000.0000000000000 2 0 2 1 3338.3134255064601 9150.6841743906407 2800.0000000000000 8 0 8 1 3350.7898569867502 561.62643248899826 2800.0000000000000 6 2 8 1 3280.8217720000002 13121.799943802629 3200.0000000000000 6 4 10 1 3321.7339614284961 9918.1169767480278 3200.0000000000000 8 2 10 1 3380.2020050158803 7530.1766009414468 3400.0000000000000 6 2 8 1 3396.2569215889239 9949.7627283023230 3400.0000000000000 3 5 8 1 3277.9254593322948 154.93364687312234 3600.0000000000000 0 8 8 1 3314.9767048180825 115.10570019576606 750.00000000000000 4 0 4 1 3361.9072901896752 9417.3199863114278 1250.0000000000000 4 0 4 1 3343.7955273881194 8522.0119832415439 1750.0000000000000 4 0 4 1 3345.2832683766374 7319.5697117746504 2400.0000000000000 4 0 4 1 3350.3802390690721 917.53613123263005 3000.0000000000000 3 1 4 1 3332.2727120452537 9875.0975541992775 3300.0000000000000 2 2 4 1 3338.0553725551304 9819.2364020712721 3500.0000000000000 1 3 4 1 3470.3700384006415 469.00095123898774 === 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 8 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3400, 3400, 4 Adaptive temp step = 100 3400 3400, 3400, 4 Adaptive temp step = 100 3400 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 8 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1400 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1266.469265 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1500 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -649.116310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1600 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 5525.793220 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -7094.289439 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -9105.838042 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = 2837.806530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1700 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 2812.306487 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 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 | 3 | 2 | 5 3400 | 3 | 1 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3314.53 K Uncertainty = 114.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3314.2114426804524 115.46298381893224 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 2 5 3400 3 1 4 3600 0 8 8 current fit 1 3314.2114426804524 115.46298381893224 possibilities: current fit 1 3314.5748057922056 115.13936147932067 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 -7.783126 0.130187 1008.245123 16.374136 -2761.810741 -0.00000038 down 1.110e-08 1500/1 -7.714251 0.191070 1479.764460 16.288640 -1416.810669 0.00000043 up 1.580e-07 2000/1 -7.626274 0.261234 2023.152625 16.131501 -1167.519099 -0.00000209 down 1.400e-07 2800/1 -7.484701 0.363266 2813.354275 15.904184 2131.126334 -0.00000572 down 4.900e-07 2800/2 -7.483141 0.366466 2838.137760 15.955844 -793.748366 -0.00000678 down 5.280e-07 2800/3 -7.475611 0.360645 2793.054300 15.868543 1166.353386 -0.00000913 down 5.430e-07 2800/4 -7.450302 0.363756 2817.147365 15.951414 611.683684 -0.00000715 down 2.820e-07 3200/1 -7.362266 0.414016 3206.393025 16.184051 -4787.771047 -0.00000636 down 1.820e-06 3200/2 -7.373927 0.415762 3219.914715 16.170439 -690.721107 -0.00000717 down 4.310e-07 3200/3 -7.352881 0.415872 3220.766875 16.103304 1966.778333 -0.00000849 down 1.970e-06 3200/4 -7.360904 0.413654 3203.588275 16.267594 -1969.281866 -0.00000514 down 3.290e-06 3200/5 -7.338106 0.410915 3182.378720 16.131124 -5091.709315 -0.00000751 down 3.120e-06 3400/1 -7.329203 0.439012 3399.978700 16.324472 3212.802150 -0.00000573 down 2.900e-06 3400/2 -7.321379 0.440925 3414.794440 16.185024 -3028.005242 -0.00000762 down 4.750e-07 3400/3 -7.322271 0.437292 3386.658685 16.200594 -4006.760160 -0.00000435 down 3.380e-06 3400/4 -7.324057 0.436858 3383.292145 16.281908 247.956164 -0.00000797 down 2.480e-06 3600/1 -7.248872 0.468625 3629.321570 16.503840 -2197.776995 -0.00000480 down 5.080e-06 3600/2 -7.209586 0.463996 3593.468975 16.345614 -7.887016 -0.00000320 down 8.970e-06 3600/3 -7.237166 0.467669 3621.917460 16.455156 -1027.803539 -0.00000616 down 5.860e-06 3600/4 -7.241468 0.465957 3608.658755 16.486018 -75.696554 -0.00000688 down 5.410e-06 3600/5 -7.216809 0.464824 3599.882295 16.445789 -2945.966891 -0.00000483 down 9.850e-06 3600/6 -7.211673 0.468273 3626.588905 16.532796 3346.340715 -0.00000297 down 1.070e-05 3600/7 -7.241396 0.461785 3576.342575 16.479739 -1576.055080 -0.00000886 down 4.860e-06 3600/8 -7.223454 0.465889 3608.128670 16.483053 -4613.111187 -0.00001187 down 6.020e-06 500/1 -7.845402 0.064373 498.546762 16.496022 -3951.973135 0.00000008 up 1.590e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 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 | 3 | 2 | 5 3400 | 3 | 1 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3313.65 K Uncertainty = 116.00 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 60 Total wall time = 69:19:23 Total seconds = 249563 Total GPU hours = 69.32 ==================================== === PBE correction === N rows with PBE energy = 9 MT_LMP = 3313.647573808787 STD_LMP = 116.00239924716027 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.34623850 PBE_energy_eV_per_atom = -7.35898206 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.34947379 PBE_energy_eV_per_atom = -7.36277545 DH_LMP_raw_PBE = -0.00323529 eV/atom DH_LMP_PBE = 0.00515900 eV/atom DH_PBE = 0.00460090 eV/atom Cp_solid_PBE = 1.82242955e-04 eV/atom/K Cp_liquid_PBE = 3.21414697e-04 eV/atom/K Cp_avg_PBE = 2.51828826e-04 eV/atom/K DeltaT_PBE = -33.33 K DH_raw_PBE = -0.00379340 eV/atom MT_PBE = 2955.17467124 K