======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -2.3852099600000001 -4.5395668099999993 8.8927203199999987 6.2429502499999998 -9.0666771000000015 -2.5626442500000017 7.8860101699999996 4.5345842200000019 6.7078075400000010 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.265 11.302 11.302 94.072 79.946 88.282 In UNIT-cell, number of atoms: 2 2 8 total: 12 Inverse Matrix is: -3.8233206408097256E-002 5.5002700438751773E-002 7.1699964954253945E-002 -4.8249478706719286E-002 -6.6933651522474200E-002 3.8394360748024298E-002 7.7566146051453261E-002 -1.9415520537828260E-002 3.8831001522314307E-002 In SUPER-cell, number of atoms: 18 18 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [18, 18, 72] 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 = 15688.809000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -19307.815780 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -2652.780995 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 10732.047410 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -23931.661600 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -6517.105598 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 10732.107700 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 1082.382844 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 16188.670240 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -17666.590620 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -506.232905 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 28750.455135 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -5163.528750 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 10599.568600 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = 6075.145350 New scale = 1.0225000000000004 ============================== Iteration 5 Current scale = 1.0225000000000004 Pressure = -2889.617797 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/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 = 6631.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.0156085917388 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 68012.542300 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 48581.421300 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = 32358.109300 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = 2885.731540 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10785.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10795.368281100877 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 25041.247220 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 8964.271890 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = 5180.945216 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = -28050.073170 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = -2819.451990 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10428.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10431.252057090434 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -28077.235670 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -30450.663340 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = 15618.638100 Step reduced to 0.0025 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = -665.529291 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 14277.327500 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -284.288930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -42305.101600 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = -5521.513184 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = 4989.427997 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 17330.138400 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = 8735.981038 New scale = 1.0725000000000005 ============================== Iteration 3 Current scale = 1.0725000000000005 Pressure = -8787.488160 Step reduced to 0.005 New scale = 1.0675000000000006 ============================== Iteration 4 Current scale = 1.0675000000000006 Pressure = -5700.826421 New scale = 1.0625000000000007 ============================== Iteration 5 Current scale = 1.0625000000000007 Pressure = -945.725860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = -6292.365260 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = 4901.940250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = 8160.604400 New scale = 1.0675000000000008 ============================== Iteration 2 Current scale = 1.0675000000000008 Pressure = 7285.244860 New scale = 1.0775000000000008 ============================== Iteration 3 Current scale = 1.0775000000000008 Pressure = -1927.076818 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 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 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.39 K Uncertainty = 8710.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8653.2398967973040 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -11008.896300 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 2 Current scale = 1.0175000000000005 Pressure = 12481.073240 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = 1446.240410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 8234.479714 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -26056.372600 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = -11223.300990 New scale = 1.0200000000000007 ============================== Iteration 4 Current scale = 1.0200000000000007 Pressure = 3871.659201 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0200000000000007 ============================== Iteration 1 Current scale = 1.0200000000000007 Pressure = -4215.613122 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2501.81 K Uncertainty = 178.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.4977649866732 180.43432407626878 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2502.4977649866732 180.43432407626878 possibilities: current fit 0 2502.4977649866732 180.43432407626878 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = 9040.496980 New scale = 1.050000000000001 ============================== Iteration 2 Current scale = 1.050000000000001 Pressure = -1376.776966 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = 13497.736330 New scale = 1.060000000000001 ============================== Iteration 2 Current scale = 1.060000000000001 Pressure = -10172.484458 Step reduced to 0.005 New scale = 1.055000000000001 ============================== Iteration 3 Current scale = 1.055000000000001 Pressure = 3266.799423 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = -3604.094760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = -19410.362490 Step reduced to 0.005 New scale = 1.0500000000000012 ============================== Iteration 2 Current scale = 1.0500000000000012 Pressure = -25326.274890 New scale = 1.0450000000000013 ============================== Iteration 3 Current scale = 1.0450000000000013 Pressure = -6273.224590 New scale = 1.0400000000000014 ============================== Iteration 4 Current scale = 1.0400000000000014 Pressure = 9116.033500 Step reduced to 0.0025 New scale = 1.0425000000000013 ============================== Iteration 5 Current scale = 1.0425000000000013 Pressure = 25117.803600 New scale = 1.0450000000000013 Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = -7994.105760 Step reduced to 0.005 New scale = 1.035000000000001 ============================== Iteration 2 Current scale = 1.035000000000001 Pressure = 6127.194200 Step reduced to 0.0025 New scale = 1.037500000000001 ============================== Iteration 3 Current scale = 1.037500000000001 Pressure = -5484.688220 Step reduced to 0.00125 New scale = 1.036250000000001 ============================== Iteration 4 Current scale = 1.036250000000001 Pressure = 18858.985200 Step reduced to 0.000625 New scale = 1.036875000000001 ============================== Iteration 5 Current scale = 1.036875000000001 Pressure = 11736.151446 New scale = 1.0375000000000012 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0375000000000012 ============================== Iteration 1 Current scale = 1.0375000000000012 Pressure = -9594.574403 Step reduced to 0.005 New scale = 1.0325000000000013 ============================== Iteration 2 Current scale = 1.0325000000000013 Pressure = 3125.079700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = -4472.420310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = 4419.585700 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 7 | 1 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2458.34 K Uncertainty = 45.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2458.2138470797668 45.056261100286392 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2600 0 4 4 2800 0 4 4 current fit 1 2458.2138470797668 45.056261100286392 possibilities: current fit 0 2458.2138470797668 45.056261100286392 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ --- 1000/1 -8.173289 0.130065 1010.909870 12.632186 22.870060 -0.00000092 down 1.270e-07 1500/1 -8.101108 0.193801 1506.285545 12.846479 -289.245494 0.00000042 up 4.420e-09 2000/1 -7.990075 0.253250 1968.336380 13.093667 4387.390471 -0.00000007 down 4.090e-08 2000/2 -7.992447 0.258138 2006.333475 13.120774 -795.720526 -0.00000001 down 3.170e-07 2000/3 -7.958500 0.259277 2015.184205 13.263525 -8355.192020 -0.00000002 down 4.570e-07 2000/4 -7.956167 0.258469 2008.901270 13.266397 -4554.261661 0.00000115 up 1.290e-07 2400/1 -7.789894 0.309320 2404.132025 15.534180 9727.073455 0.00000077 up 2.590e-06 2400/2 -7.764744 0.304793 2368.951780 15.676304 5139.917690 0.00000347 up 1.010e-05 2400/3 -7.772740 0.303900 2362.011220 15.579901 13355.488060 0.00000294 up 1.770e-06 2400/4 -7.925598 0.313234 2434.552945 13.459678 -5535.386086 -0.00000740 down 2.330e-07 2400/5 -7.854956 0.309278 2403.810475 14.094209 8795.002566 0.00000251 up 1.070e-06 2400/6 -7.860310 0.306572 2382.777410 13.829643 5974.921669 0.00000013 up 3.540e-07 2400/7 -7.950192 0.310277 2411.572175 13.387081 -8542.550660 -0.00000749 down 4.070e-07 2400/8 -7.922158 0.309205 2403.240990 13.429174 -2690.847775 -0.00000271 down 1.480e-07 2600/1 -7.727849 0.339183 2636.236825 15.909208 8525.977693 0.00000163 up 1.860e-05 2600/2 -7.728097 0.330224 2566.609025 15.380027 12452.284930 0.00000735 up 6.830e-06 2600/3 -7.737081 0.331530 2576.758245 15.577664 19095.763134 -0.00000003 down 1.800e-05 2600/4 -7.739599 0.329048 2557.465870 15.502910 17629.180355 0.00000114 up 1.770e-05 2800/1 -7.694056 0.357867 2781.454325 15.884963 15079.439528 0.00000151 up 3.390e-05 2800/2 -7.692175 0.362204 2815.165935 16.159627 14676.485765 0.00000385 up 2.080e-05 2800/3 -7.701967 0.364234 2830.946310 15.791096 9891.475507 -0.00000081 down 4.350e-06 2800/4 -7.713575 0.358975 2790.068805 16.218659 13016.298550 0.00000031 up 1.470e-05 500/1 -8.240110 0.064635 502.361108 12.476790 608.938440 -0.00000010 down 3.090e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 7 | 1 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2458.18 K Uncertainty = 45.07 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/cost_table.out Collected 95 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 95 Total wall time = 21:08:51 Total seconds = 76131 Total GPU hours = 21.15 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2458.1811636550265 STD_LMP = 45.07076389404634 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.86896409 PBE_energy_eV_per_atom = -7.89172160 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.73402620 PBE_energy_eV_per_atom = -7.75649089 DH_LMP_raw_PBE = 0.13493788 eV/atom DH_LMP_PBE = 0.10437798 eV/atom DH_PBE = 0.10467081 eV/atom Cp_solid_PBE = 1.93327778e-04 eV/atom/K Cp_liquid_PBE = 1.88671007e-04 eV/atom/K Cp_avg_PBE = 1.90999393e-04 eV/atom/K DeltaT_PBE = 160.00 K DH_raw_PBE = 0.13523071 eV/atom MT_PBE = 2465.07752336 K