======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 14.660739899999999 11.441085660000001 7.6273904400000001 0.0000000000000000 -7.6273904400000001 11.441085660000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.661 13.750 13.750 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 0.0000000000000000 6.0510664187063898E-002 -4.0340442791375934E-002 -0.0000000000000000 4.0340442791375934E-002 6.0510664187063898E-002 6.8209381437835906E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 78 78 total: 156 POSCAR_STRCT atoms = 156 Accepted radius = 14 with 156 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps ['Sn', 'O'] elements: ['Sn', 'O'] counts: [78, 78] solid atom IDs: 1:156 liquid atom IDs: 157:312 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 = 30316.074000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 16528.510900 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 7274.567698 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -151.231890 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5570.975970 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 5205.346770 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = -1781.625160 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3781.102260 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 12222.054830 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 5720.204700 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 60.886430 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7597.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7603.9875300958338 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 614.719060 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7616.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7594.3101033655357 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -3967.733600 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3502.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3503.2123676509727 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -2767.610406 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -3768.442996 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -3603.031090 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -839.253249 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1471.317210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1891.201525 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 3 | 4 1125 | 1 | 3 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 896.06 K Uncertainty = 2420.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.05620500000009 2419.2680274855038 500 1 0 1 1000 1 3 4 1125 1 3 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2690.124390 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2538.025200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -60.227350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -2165.066290 Converged! Now running full trajectory... Completed! ============================== 750, 750, 1 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 1 | 3 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 603.16 K Uncertainty = 255.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 603.70144953983640 256.11976981611537 500 1 0 1 750 0 1 1 1000 1 3 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2035.577299 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 625, 625, 1 Adaptive temp step = 100 625 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 887.7470915003485 STD_LMP = 54.282923902670106 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 887.7470915003485 STD_LMP = 54.282923902670106 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 1 | 3 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 691.18 K Uncertainty = 213.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 690.22319770369666 213.70024852358375 500 1 0 1 625 1 0 1 750 0 1 1 1000 1 3 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2535.263530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1641.852000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 989.178536 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2919.086290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3986.527930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6800.129816 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -1140.764580 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 1000 | 1 | 3 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 827.44 K Uncertainty = 91.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 827.79473371777294 92.014091747023130 500 1 0 1 625 4 0 4 750 2 2 4 1000 1 3 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 827.79473371777294 92.014091747023130 possibilities: current fit 1 827.67123454841214 91.286834037698611 possibilities: 500.00000000000000 2 0 2 1 831.95917251538719 87.086189630690555 625.00000000000000 8 0 8 1 853.39153882231017 75.123538057076473 625.00000000000000 6 2 8 1 768.92843170435015 115.72798329342622 750.00000000000000 4 4 8 1 805.06818363624166 83.301546697175709 75050.00000000000000 5 3 8 1 844.63715971729175 78.886066197024675 1000.0000000000000 2 6 8 1 823.72643728984679 83.547743529333019 1000.0000000000000 3 5 8 1 856.81749417942819 98.962215000549094 1125.0000000000000 2 6 8 1 832.85368732439815 91.115937407834167 1125.0000000000000 1 7 8 1 808.65350434396828 74.370790140916455 1250.0000000000000 0 8 8 1 814.91903700931744 76.064573333543080 1250.0000000000000 1 7 8 1 836.63883195140420 99.327688968629701 1500.0000000000000 0 2 2 1 824.98022427395836 85.844891348537118 1500.0000000000000 0 2 2 1 825.13986742832822 86.228079125136532 2000.0000000000000 0 2 2 1 826.26749143165068 87.806412161050631 562.50000000000000 4 0 4 1 844.44383085442632 77.288995629468587 687.50000000000000 3 1 4 1 828.34521752208855 81.277568840353595 875.00000000000000 1 3 4 1 801.42734823791204 79.097310421703426 1062.5000000000000 1 3 4 1 828.60581421742290 87.322955659180266 1187.5000000000000 0 4 4 1 812.74318597898798 75.178097319528689 1375.0000000000000 0 4 4 1 818.75479772853987 77.892001866790281 1750.0000000000000 0 4 4 1 823.52981555108840 79.789112620887636 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.0Pressure = -386.644248 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 4163.924760 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 875 | 1 | 0 | 1 1000 | 1 | 3 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 851.26 K Uncertainty = 86.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 851.09889054069743 86.932824451825553 500 1 0 1 625 4 0 4 750 2 2 4 875 1 0 1 1000 1 3 4 1125 1 3 4 1250 0 4 4 1500 0 2 2 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2137.817404 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 414.829650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1290.063427 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 875 | 3 | 1 | 4 1000 | 1 | 3 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 873.64 K Uncertainty = 81.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 873.99967215694551 82.228420190491207 500 1 0 1 625 4 0 4 750 2 2 4 875 3 1 4 1000 1 3 4 1125 1 3 4 1250 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 873.99967215694551 82.228420190491207 possibilities: current fit 1 873.76758388837129 81.782352031958936 possibilities: 500.00000000000000 2 0 2 1 876.24686387505722 79.413841185277363 625.00000000000000 8 0 8 1 889.79231254895490 69.788005525599161 625.00000000000000 6 2 8 1 823.62980826481032 128.38755717261319 750.00000000000000 4 4 8 1 846.24356681123470 82.479205952242822 750.00000000000000 6 2 8 1 908.57148560826352 67.837851387691856 875.00000000000000 6 2 8 1 905.87845269210982 77.783789056898684 875.00000000000000 3 5 8 1 813.50719043866025 71.304957431526148 1000.0000000000000 2 6 8 1 864.66908970789666 73.805372979532365 1000.0000000000000 4 4 8 1 930.69442329583524 102.56950831442651 1125.0000000000000 2 6 8 1 875.11649842753752 79.402414159462623 1125.0000000000000 1 7 8 1 854.18425492265374 66.893902594755332 1250.0000000000000 0 8 8 1 860.94922179966363 68.255076919808928 1250.0000000000000 1 7 8 1 880.04418323747188 85.721533764149413 1500.0000000000000 0 4 4 1 869.60717552125152 75.030283078568317 1500.0000000000000 0 4 4 1 869.23255003692179 74.723382880884131 2000.0000000000000 0 2 2 1 872.25102514446621 78.908987366577861 562.50000000000000 4 0 4 1 883.89816199715585 71.976423687885543 687.50000000000000 3 1 4 1 867.46655131152625 79.153989856092380 812.50000000000000 2 2 4 1 860.67610114258002 76.338404700404340 937.50000000000000 2 2 4 1 885.17657365498121 78.299888647612192 1062.5000000000000 1 3 4 1 870.73372321741147 76.696359044022174 1187.5000000000000 0 4 4 1 857.52797886743804 67.714674429496810 1375.0000000000000 0 4 4 1 864.45150668238307 69.205001035336082 1750.0000000000000 0 4 4 1 868.62550623397840 72.076608701726670 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 8 MD duplicate(s) at 1125.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1125, 1125, 8 Adapaptive temp step = 100 1125 Start running job (temp, id) 1125 1400 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1733.945280 Converged! Now running full trajectory..Completed! ============================== Start running job (temp, id) 1125 1500 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1718.230480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1600 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -340.868315 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1700 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -4073.031344 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 20 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 875 | 3 | 1 | 4 1000 | 1 | 3 | 4 1125 | 1 | 7 | 8 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 854.29 K Uncertainty = 66.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 854.37555650716604 66.904149323771449 500 1 0 1 625 4 0 4 750 2 2 4 875 3 1 4 1000 1 3 4 1125 1 7 8 1250 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 854.37555650716604 66.904149323771449 possibilities: current fit 1 853.92318852780522 66.793094176800906 possibilities: 500.00000000000000 2 0 2 1 855.77566222437883 64.978175763073196 625.00000000000000 8 0 8 1 869.36851094581152 57.803582439767609 625.00000000000000 6 2 8 1 789.11225642789191 80.357120468835248 750.00000000000000 4 4 8 1 827.17912919443245 63.722762234249579 750.00000000000000 6 2 8 1 887.41224899054828 54.056778320015475 875.00000000000000 6 2 8 1 884.20554453622117 59.974243490226534 875.00000000000000 3 5 8 1 806.65413210363749 61.757931324329427 1000.0000000000000 2 6 8 1 851.66680924483865 63.684998853887670 1000.0000000000000 3 5 8 1 872.73192383997275 67.672992416290825 1125.0000000000000 2 14 16 1 849.39241953064231 62.500612682937188 1125.0000000000000 2 14 16 1 849.21336302165957 62.455031604155764 1250.0000000000000 0 8 8 1 849.06512599978089 61.134237745670895 1250.0000000000000 0 8 8 1 849.29167587984909 61.251235334226713 1500.0000000000000 0 4 4 1 853.46158553858379 64.296010917568580 1500.0000000000000 0 4 4 1 853.09608058892593 64.289638333531173 2000.0000000000000 0 2 2 1 853.74150079617959 66.019005676469035 562.50000000000000 4 0 4 1 863.48004680721465 59.911752773803784 687.50000000000000 3 1 4 1 843.71657043936091 62.208622724521938 812.50000000000000 2 2 4 1 843.31808334572213 60.673144412879694 937.50000000000000 2 2 4 1 867.40645461285385 63.611844765295210 1062.5000000000000 1 3 4 1 855.70363682643983 65.893660595776240 1187.5000000000000 0 4 4 1 847.47243511827992 60.897396588024250 1375.0000000000000 0 4 4 1 851.14014296686753 62.157762426810017 1750.0000000000000 0 4 4 1 853.74094110809949 63.077350630550704 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 8 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 750, 750, 8 Adaptive temp step = 100 750 Start running job (temp, id) 750 1400 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1891.716710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1500 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2334.067232 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1600 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 18.417740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1700 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1806.262730 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out Collected 36 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 20 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 6 | 2 | 8 875 | 3 | 1 | 4 1000 | 1 | 3 | 4 1125 | 1 | 7 | 8 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 887.41 K Uncertainty = 54.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 887.38485485145452 54.225520576283678 500 1 0 1 625 4 0 4 750 6 2 8 875 3 1 4 1000 1 3 4 1125 1 7 8 1250 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 887.38485485145452 54.225520576283678 possibilities: current fit 1 887.39141030480323 54.322574521587619 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 -5.531071 0.129829 1007.628514 22.026659 1878.254930 -0.00000023 down 2.790e-06 P1 (1) 1000/2 -5.516713 0.129462 1004.779174 21.980365 606.006240 -0.00000089 down 4.490e-06 P1 (1) 1000/3 -5.516442 0.128546 997.672274 22.132047 4520.038493 -0.00000178 down 6.900e-06 P1 (1) 1000/4 -5.520742 0.129157 1002.412707 22.069194 832.767190 -0.00000229 down 1.200e-05 P1 (1) 1125/1 -5.481890 0.144048 1117.986095 22.696846 5791.039681 -0.00000145 down 8.620e-06 P1 (1) 1125/2 -5.487907 0.142625 1106.941755 22.777120 4079.849295 -0.00000020 down 6.490e-06 P1 (1) 1125/3 -5.500930 0.143870 1116.604085 22.852479 3719.048750 -0.00000308 down 1.490e-06 P1 (1) 1125/4 -5.478172 0.143963 1117.324350 22.559567 3319.305148 0.00000026 up 7.380e-06 P1 (1) 1125/5 -5.476516 0.143604 1114.537475 23.146501 3547.124504 -0.00000180 down 1.090e-05 P1 (1) 1125/6 -5.484394 0.145047 1125.738570 22.577882 3094.609935 -0.00000179 down 1.540e-05 P1 (1) 1125/7 -5.489971 0.145634 1130.298005 22.461474 2684.538899 -0.00000326 down 7.100e-06 P1 (1) 1125/8 -5.484445 0.145114 1126.261875 22.521809 4684.663045 -0.00000034 down 3.610e-06 P1 (1) 1250/1 -5.452614 0.161274 1251.684815 23.362146 4252.055700 -0.00000123 down 1.910e-05 P1 (1) 1250/2 -5.454325 0.160797 1247.976830 23.193675 4424.703109 -0.00000153 down 8.980e-06 P1 (1) 1250/3 -5.454462 0.160607 1246.503625 23.228831 7066.015333 -0.00000015 down 1.840e-05 P1 (1) 1250/4 -5.455214 0.160754 1247.644670 23.189999 4753.998128 -0.00000079 down 1.290e-05 P1 (1) 1500/1 -5.378222 0.190159 1475.861555 23.737797 8580.639150 0.00000306 up 3.040e-05 P1 (1) 1500/2 -5.378159 0.192485 1493.914390 23.524066 6790.106720 0.00000336 up 4.230e-05 P1 (1) 2000/1 -5.263217 0.255575 1983.570055 24.622842 7215.589940 0.00000096 up 9.350e-05 P1 (1) 500/1 -5.637722 0.064987 504.378731 20.258284 -1124.282049 -0.00000219 down 6.660e-07 P1 (1) 625/1 -5.597126 0.080033 621.156301 21.287300 -1968.343155 -0.00000051 down 8.130e-07 P1 (1) 625/2 -5.598671 0.080922 628.056254 20.877631 -1085.132364 -0.00000104 down 2.680e-06 P1 (1) 625/3 -5.602666 0.079966 620.631028 21.017688 -2135.605213 0.00000018 up 1.540e-07 P1 (1) 625/4 -5.597822 0.081136 629.715115 20.935660 -2227.418179 -0.00000055 down 4.270e-07 P1 (1) 750/1 -5.582725 0.097422 756.115522 21.305174 -1126.717609 -0.00000156 down 3.670e-06 P1 (1) 750/2 -5.579564 0.097598 757.481511 21.228942 -698.110450 -0.00000133 down 8.660e-07 P1 (1) 750/3 -5.580723 0.096491 748.889767 21.140667 -3827.401764 -0.00000008 down 3.590e-07 P1 (1) 750/4 -5.580832 0.096536 749.236956 21.108687 -1387.116053 -0.00000182 down 3.480e-06 P1 (1) 750/5 -5.577312 0.096250 747.019667 21.465052 -1694.524705 -0.00000120 down 1.630e-06 P1 (1) 750/6 -5.580330 0.096998 752.823727 21.178379 -1501.474899 -0.00000089 down 1.200e-06 P1 (1) 750/7 -5.570487 0.098443 764.033662 21.133904 -423.415432 -0.00000044 down 1.360e-06 P1 (1) 750/8 -5.569763 0.096429 748.407048 21.238494 -36.867391 -0.00000140 down 6.620e-07 P1 (1) 875/1 -5.555173 0.113002 877.033983 21.450428 553.961447 -0.00000159 down 5.690e-07 P1 (1) 875/2 -5.548131 0.111308 863.882407 21.990656 -121.373908 -0.00000063 down 1.370e-06 P1 (1) 875/3 -5.545035 0.112671 874.465912 21.854925 -1264.068360 -0.00000090 down 1.310e-07 P1 (1) 875/4 -5.547283 0.111511 865.463473 22.101269 695.824449 -0.00000170 down 3.830e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/summary.out Collected 36 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 20 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 6 | 2 | 8 875 | 3 | 1 | 4 1000 | 1 | 3 | 4 1125 | 1 | 7 | 8 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 887.75 K Uncertainty = 54.28 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/49ab3122-1862-43e8-be60-126b47da04aa/Sn2O2/Dir_lammps/cost_table.out Collected 80 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 36 Total log files (incl. subruns) = 80 Total wall time = 3:25:15 Total seconds = 12315 Total GPU hours = 3.42 ====================================