======================================================================================================= 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 = 16 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 4.9926472100000003 13.867852839999999 0.0000000000000000 -14.977941630000000 6.9339264199999997 14.977941630000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.739 16.505 14.978 90.000 90.000 84.958 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: -0.0000000000000000 0.0000000000000000 6.6764848248377098E-002 2.8613506392161616E-002 -5.7227012784323232E-002 0.0000000000000000 6.1807899682245059E-002 2.0602633227415020E-002 -0.0000000000000000 In SUPER-cell, number of atoms: 84 168 total: 252 POSCAR_STRCT atoms = 252 Accepted radius = 16 with 252 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps ['Si', 'O'] elements: ['Si', 'O'] counts: [84, 168] 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 = 17152.740080 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 8191.090430 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 1495.334100 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 = 5931.062810 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 1781.365240 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 = 5767.636280 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -12798.798838 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -6323.157463 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = 5229.390730 Step reduced to 0.0025 New scale = 1.0325000000000002 ============================== Iteration 5 Current scale = 1.0325000000000002 Pressure = -1672.248980 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -5144.206066 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 3717.709440 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/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 = 6626.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.9438501910599 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -522.862421 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/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 = 9736.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9735.3912039472343 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 9935.173430 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 567.765299 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/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 = 14263.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14263.848425158780 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -100.373778 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/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 = 14399.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14421.488654711769 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 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -1061.472997 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 362.640929 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -1871.608822 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 2921.877241 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 2216.687950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -926.226049 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3223.11 K Uncertainty = 10179.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3223.1057445038650 10195.346898004271 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 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 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 3200.0000000000000 K next job: 4 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 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -1193.019970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 2657.993527 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -5623.670409 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -2607.786260 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/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 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3382.08 K Uncertainty = 12186.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3382.0780989649998 12188.677817220534 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 1 3 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: 1 MD duplicate(s) at 4000.0000000000000 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 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 11194.877350 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 3790.924690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 1 | 3 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3396.36 K Uncertainty = 12010.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3396.3620909961596 12007.904383993740 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 1 3 4 4000 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 next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 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 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 1235.907890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -804.103607 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 2276.411990 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 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 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3395.97 K Uncertainty = 175.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3395.7253290195531 173.85323281608686 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 1 3 4 4000 0 4 4 current fit 1 3395.7253290195531 173.85323281608686 possibilities: current fit 1 3396.6558174197899 175.85118356033905 possibilities: 500.00000000000000 2 0 2 1 3395.5308755295396 175.81937160469545 1000.0000000000000 2 0 2 1 3396.0311572302617 174.97227344151065 1000.0000000000000 2 0 2 1 3396.0588965401435 175.65998010696634 1500.0000000000000 2 0 2 1 3396.0026978111036 172.93374721324648 1500.0000000000000 2 0 2 1 3396.4423030937423 175.52139291110191 2000.0000000000000 2 0 2 1 3395.9581946323051 172.40262957794820 2000.0000000000000 2 0 2 1 3395.3331136410052 172.38871323607910 2800.0000000000000 8 0 8 1 3407.8632745736436 144.77643171533069 2800.0000000000000 7 1 8 1 3407.6937983271910 361.01116161056098 3200.0000000000000 6 2 8 1 3407.5176750874780 160.36488277325049 3200.0000000000000 5 3 8 1 3338.5623161551166 179.93649195423686 3600.0000000000000 2 6 8 1 3379.3757521705102 143.94642469321957 3600.0000000000000 3 5 8 1 3465.5005615874456 192.91981119904352 4000.0000000000000 0 8 8 1 3363.8611739335433 132.38024988088864 750.00000000000000 4 0 4 1 3396.1361460341509 174.23563359363661 1250.0000000000000 4 0 4 1 3394.8446028692138 173.21823179895406 1750.0000000000000 4 0 4 1 3395.2268293211846 170.73517814612543 2400.0000000000000 4 0 4 1 3397.2887788703774 157.31519635297437 3000.0000000000000 3 1 4 1 3378.3558763648321 207.32000651588362 3400.0000000000000 2 2 4 1 3397.8729842904759 152.64322922846338 3800.0000000000000 0 4 4 1 3349.1149344504370 126.06211964979859 === 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 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3800.0000000000000 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 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3800, 3800, 4 Adaptive temp step = 100 3800 Start running job (temp, id) 3800 1000 ... Using closest available scale or default: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -2965.011530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1100 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -3560.815881 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1200 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -605.155130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1300 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -1183.159640 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 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 | 1 | 3 | 4 3800 | 0 | 4 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3349.20 K Uncertainty = 126.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3349.0555640343750 126.71828350377852 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 1 3 4 3800 0 4 4 4000 0 4 4 current fit 1 3349.0555640343750 126.71828350377852 possibilities: current fit 1 3348.7059863566665 127.48842584593194 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 -7.784171 0.130546 1011.955799 16.303570 -787.201500 -0.00000061 down 1.560e-08 P1 (1) 1500/1 -7.719461 0.194599 1508.479255 16.197555 -3921.563850 -0.00000013 down 1.180e-07 P1 (1) 2000/1 -7.624747 0.258332 2002.518660 16.049918 -335.992073 -0.00000003 down 1.290e-08 2800/1 -7.482912 0.360589 2795.182950 15.909194 -646.948535 -0.00000596 down 3.590e-07 P1 (1) 2800/2 -7.484038 0.361786 2804.461865 15.848959 -27.973777 -0.00000255 down 9.180e-09 P1 (1) 2800/3 -7.458663 0.364264 2823.675000 16.021800 -1051.753743 -0.00000451 down 3.470e-07 P1 (1) 2800/4 -7.427149 0.357277 2769.507690 15.913561 -1980.278711 -0.00000209 down 9.740e-07 P1 (1) 3200/1 -7.348821 0.414000 3209.209750 15.819258 418.895928 -0.00000407 down 4.920e-06 P1 (1) 3200/2 -7.397427 0.416103 3225.511530 15.854696 -1895.507420 -0.00001227 down 1.310e-06 P1 (1) 3200/3 -7.345527 0.410553 3182.487990 15.752332 785.746074 -0.00000924 down 1.160e-06 P1 (1) 3200/4 -7.350814 0.410000 3178.206510 15.883202 4022.423524 -0.00000557 down 1.970e-06 P1 (1) 3600/1 -7.243583 0.469427 3638.863745 16.355376 -3432.713853 -0.00000248 down 6.700e-06 P1 (1) 3600/2 -7.248525 0.467725 3625.672485 16.306736 2376.524375 -0.00001068 down 4.130e-06 P1 (1) 3600/3 -7.234475 0.469192 3637.043575 16.376925 -10629.428035 -0.00000692 down 2.110e-06 P1 (1) 3600/4 -7.244403 0.467072 3620.610145 16.175188 -738.602284 -0.00000064 down 5.500e-06 P1 (1) 3800/1 -7.141012 0.487379 3778.020375 16.492379 1541.524447 0.00000072 up 7.550e-06 P1 (1) 3800/2 -7.194215 0.483893 3751.002055 16.668193 -910.649355 -0.00000209 down 5.630e-06 P1 (1) 3800/3 -7.204711 0.489724 3796.201855 16.493489 -8495.152631 -0.00000375 down 3.590e-06 P1 (1) 3800/4 -7.138081 0.484843 3758.363380 16.756813 6610.881070 -0.00000031 down 1.720e-05 P1 (1) 4000/1 -7.102896 0.514570 3988.801045 16.858075 3015.821995 -0.00000855 down 1.730e-05 P1 (1) 4000/2 -7.059818 0.517249 4009.570960 16.773395 788.162687 0.00000631 up 2.680e-05 P1 (1) 4000/3 -7.057525 0.517338 4010.259490 16.723014 1721.292076 -0.00000337 down 2.380e-05 P1 (1) 4000/4 -7.085187 0.516042 4000.211905 16.818366 3773.279313 -0.00000795 down 1.830e-05 P1 (1) 500/1 -7.846753 0.064765 502.041243 16.453478 -3610.586319 -0.00000007 down 1.380e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 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 | 1 | 3 | 4 3800 | 0 | 4 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3349.80 K Uncertainty = 126.27 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c88af9cc-95e1-49a2-9583-15feaba14951/Si4O8/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 59 Total wall time = 27:19:07 Total seconds = 98347 Total GPU hours = 27.32 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3349.804084930901 STD_LMP = 126.26648165890971 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.38937686 PBE_energy_eV_per_atom = -7.40054122 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.27661146 PBE_energy_eV_per_atom = -7.29135104 DH_LMP_raw_PBE = 0.11276540 eV/atom DH_LMP_PBE = -0.00695289 eV/atom DH_PBE = -0.01052811 eV/atom Cp_solid_PBE = 2.02168724e-04 eV/atom/K Cp_liquid_PBE = 3.29912585e-04 eV/atom/K Cp_avg_PBE = 2.66040654e-04 eV/atom/K DeltaT_PBE = 450.00 K DH_raw_PBE = 0.10919018 eV/atom MT_PBE = 5072.29363580 K