======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.807019120000000 0.0000000000000000 10.807019120000000 0.0000000000000000 10.807019120000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.807 10.807 10.807 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 14 total: 22 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.2532454037149894E-002 0.0000000000000000 9.2532454037149894E-002 -0.0000000000000000 -9.2532454037149894E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 56 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps ['La', 'Zr', 'O'] elements: ['La', 'Zr', 'O'] counts: [16, 16, 56] 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 = 2801.328916 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 22617.462000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -17392.123600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 1607.617206 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 22529.841280 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -13281.024118 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 4355.586950 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 21407.307470 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -7226.709635 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 3726.241820 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/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 = 6614.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6615.0431674011752 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: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 38130.897200 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -47.214328 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/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 9752.9538559724788 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 29573.476100 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 19464.090920 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = 2274.644500 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/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 = 14247.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14276.691082362775 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 27042.655600 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -1421.270020 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13781.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13760.088870142183 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 2612.299860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 0.299140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 3836.355340 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -3972.907173 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 3412.409070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -4432.812170 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3218.64 K Uncertainty = 2962.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3218.6442367499994 2989.4267875903233 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 1 4 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 5868.773382 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -19429.561490 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -3993.758575 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 1071.758560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -3311.805646 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3298.14 K Uncertainty = 164.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3298.0291032044529 165.15987603027847 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 0 4 4 current fit 1 3298.0291032044529 165.15987603027847 possibilities: current fit 0 3298.0291032044529 165.15987603027847 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 7257.344760 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 12453.619760 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -14869.541297 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = -20732.477760 New scale = 1.0450000000000006 ============================== Iteration 5 Current scale = 1.0450000000000006 Pressure = -2198.757240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -13887.286590 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = 2739.124900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = -2539.106130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 2327.457320 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 2190.375380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 2951.022850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 3487.623570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -11028.282130 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 5943.417540 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 2540.724868 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 7 | 1 | 8 3400 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3549.35 K Uncertainty = 365.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3549.2979323379141 364.87570476237772 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 7 1 8 3400 3 1 4 3600 0 4 4 current fit 1 3549.2979323379141 364.87570476237772 possibilities: current fit 1 3550.2020544035768 364.66699152283763 possibilities: 500.00000000000000 2 0 2 1 3550.7942699892578 367.72628084030549 1000.0000000000000 2 0 2 1 3551.6834964431464 368.66685326626680 1000.0000000000000 2 0 2 1 3550.4285383947504 367.43939969434689 1500.0000000000000 2 0 2 1 3546.1531490499842 355.34622470056047 1500.0000000000000 2 0 2 1 3547.0666718551056 357.60574762723104 2000.0000000000000 2 0 2 1 3534.9251264540826 325.29836505772295 2000.0000000000000 2 0 2 1 3537.5332350775416 332.34380129395709 2800.0000000000000 8 0 8 1 3474.1780048595447 169.42952239984675 2800.0000000000000 7 1 8 1 3432.9299795275588 9387.7242860396200 3200.0000000000000 14 2 16 1 3526.8741461962372 281.89770615838540 3200.0000000000000 14 2 16 1 3527.3635961327714 283.33291203571900 3400.0000000000000 6 2 8 1 3436.2103282312810 736.07052246428361 3400.0000000000000 3 5 8 1 3357.8659185177744 68.120375433839655 3600.0000000000000 0 8 8 1 3398.0001583671069 63.330929568706033 750.00000000000000 4 0 4 1 3549.9112589538158 362.67559279903219 1250.0000000000000 4 0 4 1 3545.0268754167241 350.66541855581636 1750.0000000000000 4 0 4 1 3523.2925511604531 295.74128336185328 2400.0000000000000 4 0 4 1 3493.8182793626033 217.21743929832761 3000.0000000000000 3 1 4 1 3386.3355731404686 9088.8522916662678 3300.0000000000000 3 1 4 1 3564.5068351526452 384.68268245363191 3500.0000000000000 1 3 4 1 3427.0432915657807 89.759028640062027 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 8 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3400, 3400, 4 Adaptive temp step = 100 3400 3400, 3400, 4 Adaptive temp step = 100 3400 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 8 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1400 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 8907.220800 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -4061.066830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1500 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -12245.178850 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -11749.741934 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 3539.124640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1600 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -1891.502982 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1700 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 1374.942150 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 10 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 | 7 | 1 | 8 3400 | 3 | 1 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.30 K Uncertainty = 63.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3397.9096860933296 62.753261509690049 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 7 1 8 3400 3 1 4 3600 0 8 8 current fit 1 3397.9096860933296 62.753261509690049 possibilities: current fit 1 3397.7808342088533 63.186829629621982 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------ 1000/1 -9.626603 0.126321 982.848865 14.840470 3319.465514 0.00000028 up 2.630e-08 P1 (1) 1500/1 -9.545163 0.190189 1479.774870 15.067356 1840.350235 -0.00000041 down 1.190e-08 P1 (1) 2000/1 -9.470065 0.256978 1999.432285 15.316530 2617.823308 -0.00000009 down 6.880e-08 P1 (1) 2800/1 -9.334396 0.359618 2798.020735 15.821421 -3415.962485 -0.00000162 down 1.180e-07 P1 (1) 2800/2 -9.352705 0.357917 2784.787720 15.667724 6174.889766 -0.00000411 down 6.610e-09 P1 (1) 2800/3 -9.353462 0.359148 2794.366125 15.664035 4965.725695 -0.00000372 down 1.260e-08 P1 (1) 2800/4 -9.345962 0.356429 2773.208730 15.711250 3394.378977 -0.00000459 down 1.720e-07 P1 (1) 3200/1 -9.253051 0.412683 3210.894675 16.035020 4145.165096 -0.00000166 down 1.280e-08 P1 (1) 3200/2 -9.242941 0.407350 3169.405520 15.986803 -569.168740 -0.00000070 down 2.670e-07 P1 (1) 3200/3 -9.252970 0.412617 3210.385230 16.048915 -1788.210795 -0.00000590 down 2.000e-07 P1 (1) 3200/4 -9.101375 0.405600 3155.787180 16.691716 3160.694499 0.00001615 up 1.140e-05 P1 (1) 3200/5 -9.216627 0.408393 3177.522035 16.039560 6032.071517 0.00000370 up 2.160e-07 P1 (1) 3200/6 -9.238089 0.412122 3206.533200 16.086800 2229.969110 0.00000000 up 1.710e-07 P1 (1) 3200/7 -9.243156 0.407194 3168.190885 16.094094 -378.499402 -0.00000135 down 2.140e-07 P1 (1) 3200/8 -9.257030 0.410297 3192.337220 16.034059 -208.904741 -0.00000714 down 9.570e-08 P1 (1) 3400/1 -9.177685 0.433053 3369.387820 16.297806 -87.346905 -0.00000326 down 2.120e-07 P1 (1) 3400/2 -8.996415 0.444263 3456.609780 17.658774 9632.111110 0.00000130 up 3.770e-05 P1 (1) 3400/3 -9.158533 0.440165 3424.724880 16.381362 -185.140557 0.00000195 up 2.840e-07 P1 (1) 3400/4 -9.188279 0.447291 3480.166770 16.283679 1209.246018 -0.00000476 down 1.280e-07 P1 (1) 3600/1 -8.942423 0.465630 3622.851710 17.818205 18177.893390 0.00000195 up 3.290e-05 P1 (1) 3600/2 -8.921636 0.458984 3571.148060 17.954046 14817.343441 0.00000886 up 7.190e-05 P1 (1) 3600/3 -8.950530 0.470051 3657.252000 17.841457 11326.182800 0.00000286 up 2.780e-05 P1 (1) 3600/4 -8.940533 0.466941 3633.054900 17.856378 8359.447990 0.00000641 up 5.170e-05 P1 (1) 3600/5 -8.934150 0.462812 3600.929640 17.973612 9324.585348 0.00000481 up 2.840e-05 P1 (1) 3600/6 -8.937510 0.462827 3601.044470 17.837172 11956.382550 0.00001095 up 4.000e-05 P1 (1) 3600/7 -8.938945 0.459944 3578.615250 17.820992 13102.050185 0.00000988 up 5.190e-05 P1 (1) 3600/8 -8.927929 0.460855 3585.701135 17.869206 9912.265783 0.00000793 up 2.270e-05 P1 (1) 500/1 -9.695849 0.063898 497.158048 14.621038 -823.517061 -0.00000011 down 2.410e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 10 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 | 7 | 1 | 8 3400 | 3 | 1 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3397.74 K Uncertainty = 63.16 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/cost_table.out Collected 78 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 28 Total log files (incl. subruns) = 78 Total wall time = 14:47:44 Total seconds = 53264 Total GPU hours = 14.80 ==================================== === PBE correction === N rows with PBE energy = 20 MT_LMP = 3397.740865617438 STD_LMP = 63.155517436927305 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.22654256 PBE_energy_eV_per_atom = -8.63129446 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.95103568 PBE_energy_eV_per_atom = -8.38799437 DH_LMP_raw_PBE = 0.27550687 eV/atom DH_LMP_PBE = 0.21175300 eV/atom DH_PBE = 0.17954621 eV/atom Cp_solid_PBE = 1.72070748e-04 eV/atom/K Cp_liquid_PBE = 2.83314098e-04 eV/atom/K Cp_avg_PBE = 2.27692423e-04 eV/atom/K DeltaT_PBE = 280.00 K DH_raw_PBE = 0.24330008 eV/atom MT_PBE = 2880.95796301 K