======================================================================================================= 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: 9.2755951900000007 1.0000000000000000E-008 6.5588370800000009 -4.6377975800000000 8.0329003300000004 6.5588370800000009 -4.6377975899999999 -8.0329003199999995 6.5588350399999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.360 11.360 11.360 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 24 total: 40 Inverse Matrix is: 7.1873191847093287E-002 -3.5936601534609043E-002 -3.5936601489872280E-002 -6.4980053407713359E-009 6.2244012512531664E-002 -6.2244025374332081E-002 5.0822022768273148E-002 5.0822022814588044E-002 5.0822022941122737E-002 In SUPER-cell, number of atoms: 32 48 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps ['La', 'O'] elements: ['La', 'O'] counts: [32, 48] solid atom IDs: 1:80 liquid atom IDs: 81:160 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 = 5925.074030 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -20061.147500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -7484.380940 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 5925.033810 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -867.421321 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 16454.613920 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -2453.206316 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 14175.309240 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -6529.865046 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 6102.434684 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = -2842.452353 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 14134.642570 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 5209.106604 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -2285.254981 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/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 = 6616.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.1629627671064 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 11655.439990 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 8018.260732 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = -4567.727416 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/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 = 10811.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10805.023004729279 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 7414.079130 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -4816.898843 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10848.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10867.762970745234 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === 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 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -13287.094100 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -1923.653407 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 4582.850243 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 5874.129561 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -8360.889276 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -11079.441055 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = 3199.532500 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -957.075096 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -9178.709950 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 446.971110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1388.126020 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 3 | 1 | 4 2400 | 2 | 2 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2298.63 K Uncertainty = 10264.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2298.6313610000002 10225.549270104017 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 2 2 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 2600.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -10083.746420 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = -5836.129400 New scale = 1.0250000000000008 ============================== Iteration 3 Current scale = 1.0250000000000008 Pressure = 5315.955790 Step reduced to 0.0025 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = -2131.475982 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 3299.096770 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 1 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -1897.244700 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 0 | 1 | 1 2400 | 2 | 2 | 4 2600 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2219.79 K Uncertainty = 10281.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2219.7918707999997 10251.156783253264 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 0 1 1 2400 2 2 4 2600 0 1 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -5554.822501 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = -940.330010 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 5439.589420 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -8168.499136 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = 2449.597140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 3602.699380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 13.917578 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 3621.968650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 5859.281260 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 2625.740730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 2551.531020 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 2 | 2 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2279.00 K Uncertainty = 2363.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2278.9972142033998 2350.2367363013577 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 3 1 4 2400 2 2 4 2600 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 951.314912 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 1045.077335 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -3852.854594 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 2 | 2 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2357.49 K Uncertainty = 207.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2357.3935952595307 208.81374150857806 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 3 1 4 2400 2 2 4 2600 0 4 4 2800 0 1 1 current fit 1 2357.3935952595307 208.81374150857806 possibilities: current fit 1 2357.2622778688728 207.87662922633507 possibilities: 500.00000000000000 2 0 2 1 2356.7177395878634 206.17905118649909 1000.0000000000000 2 0 2 1 2355.0865657244826 201.45963698934821 1000.0000000000000 2 0 2 1 2354.6100309070025 202.31440814252244 1500.0000000000000 2 0 2 1 2348.9958302875225 185.82801365531526 1500.0000000000000 2 0 2 1 2347.8700865467936 183.64701130147805 1750.0000000000000 2 0 2 1 2346.7064777948285 177.31088027881734 1750.0000000000000 2 0 2 1 2347.5334555760051 177.83021235159279 1875.0000000000000 8 0 8 1 2338.9360946032621 135.99269268701661 1875.0000000000000 7 1 8 1 2257.1137514675197 775.39841782086910 2000.0000000000000 6 2 8 1 2375.6669756233250 276.45803708667989 2000.0000000000000 7 1 8 1 2349.7155652540778 134.65635082418598 2200.0000000000000 6 2 8 1 2383.3058607962798 213.96023658576112 2200.0000000000000 5 3 8 1 2327.0243058737774 184.16380883841205 2400.0000000000000 4 4 8 1 2379.6250535717745 202.24125124833930 2400.0000000000000 3 5 8 1 2295.1807838324830 111.58980648965664 2600.0000000000000 0 8 8 1 2273.4996329574583 89.645496519587468 2600.0000000000000 2 6 8 1 2355.3791742366079 710.71534128209100 2800.0000000000000 0 2 2 1 2319.9442879567641 134.78684890070770 750.00000000000000 4 0 4 1 2355.3490770158519 202.11655468265874 1250.0000000000000 4 0 4 1 2343.4439591089977 172.40694535624215 1625.0000000000000 4 0 4 1 2336.4547540423005 149.16264701195414 1812.5000000000000 4 0 4 1 2337.3501002916573 138.37403253767076 1937.5000000000000 3 1 4 1 2419.9572757874435 396.65594766602015 2100.0000000000000 3 1 4 1 2362.8795640758894 214.34050753829132 2300.0000000000000 2 2 4 1 2344.8617914988754 171.75388432054572 2500.0000000000000 1 3 4 1 2315.1607143420683 119.23887723132145 2700.0000000000000 0 4 4 1 2282.3710271094287 93.278597356599164 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 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 2600.0000000000000 K next job: 2 MD duplicate(s) at 2800.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 2 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -3061.598573 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 2 | 2 | 4 2600 | 0 | 4 | 4 2800 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2318.46 K Uncertainty = 134.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2318.8164006791576 134.57136514409095 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 3 1 4 2400 2 2 4 2600 0 4 4 2800 0 2 2 current fit 1 2318.8164006791576 134.57136514409095 possibilities: current fit 1 2319.6662799986943 134.96414522510096 possibilities: 500.00000000000000 2 0 2 1 2318.9493644886034 133.66936263867245 1000.0000000000000 2 0 2 1 2318.4088307565344 133.21802865756058 1000.0000000000000 2 0 2 1 2319.0095305543600 133.93868774215710 1500.0000000000000 2 0 2 1 2317.3173787363212 129.95753479338128 1500.0000000000000 2 0 2 1 2317.7326794361729 130.77777098456062 1750.0000000000000 2 0 2 1 2318.2694447911649 126.89972426040337 1750.0000000000000 2 0 2 1 2318.2718005183719 126.38476458152401 1875.0000000000000 8 0 8 1 2320.6258988883324 110.89615897237717 1875.0000000000000 7 1 8 1 2331.0219352776007 214.84810533848074 2000.0000000000000 6 2 8 1 2314.6332742539093 153.09899559288436 2000.0000000000000 7 1 8 1 2331.2624706134393 108.68418033604490 2200.0000000000000 6 2 8 1 2340.0790801129388 129.84060049290164 2200.0000000000000 5 3 8 1 2294.7186465688137 123.44043244539424 2400.0000000000000 4 4 8 1 2342.6354566846990 129.86709024862287 2400.0000000000000 3 5 8 1 2285.8017173799890 98.378279680234755 2600.0000000000000 0 8 8 1 2270.1904245006472 87.039880108667575 2600.0000000000000 2 6 8 1 2413.0577675085233 218.43412493247527 2800.0000000000000 0 4 4 1 2294.3078547098639 101.69240572283020 750.00000000000000 4 0 4 1 2318.6605694267432 133.17434347538261 1250.0000000000000 4 0 4 1 2316.6956203021628 128.99277996491327 1625.0000000000000 4 0 4 1 2314.9248103504920 118.23402000443096 1812.5000000000000 4 0 4 1 2318.3056333202194 112.91851007645323 1937.5000000000000 3 1 4 1 2318.9612903613324 175.83808516057616 2100.0000000000000 3 1 4 1 2320.9736999312281 132.58431083611177 2300.0000000000000 2 2 4 1 2315.8241769132965 118.00964120285214 2500.0000000000000 1 3 4 1 2303.8652104343746 104.28554540832783 2700.0000000000000 0 4 4 1 2277.7998079176964 89.598277624201216 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -8672.263384 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -424.563059 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 654.527766 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 2 | 2 | 4 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2294.37 K Uncertainty = 102.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2294.2123262431001 101.83215485600653 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 3 1 4 2400 2 2 4 2600 0 4 4 2800 0 4 4 current fit 1 2294.2123262431001 101.83215485600653 possibilities: current fit 1 2294.0374516838110 102.42227705283094 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 -8.258979 0.127007 988.751985 19.196128 1285.161353 -0.00000078 down 2.980e-08 P1 (1) 1500/1 -8.177006 0.193135 1503.552290 19.547158 1117.439016 -0.00000498 down 1.270e-07 P1 (1) 1750/1 -8.051380 0.229401 1785.884570 20.484610 -3791.116101 -0.00000062 down 6.680e-07 P1 (1) 1875/1 -8.118907 0.244549 1903.812705 19.916222 1196.777873 -0.00001016 down 1.540e-07 P1 (1) 1875/2 -8.115626 0.240381 1871.362050 20.088104 -5392.636692 -0.00001424 down 9.690e-08 P1 (1) 1875/3 -8.092231 0.245060 1907.792410 20.030815 -965.583827 -0.00000714 down 1.770e-07 P1 (1) 1875/4 -8.101298 0.240169 1869.710475 19.931689 2974.552255 -0.00000671 down 4.330e-07 P1 (1) 2000/1 -8.043496 0.257434 2004.118645 20.187203 2404.517850 -0.00000827 down 1.190e-07 P1 (1) 2000/2 -8.012005 0.257038 2001.039665 20.961755 -12900.212335 -0.00001637 down 3.410e-07 P1 (1) 2000/3 -7.973546 0.258134 2009.571395 21.000392 -7982.926640 -0.00000447 down 6.170e-06 P1 (1) 2000/4 -7.977692 0.251135 1955.083505 20.856691 -2533.206679 0.00000070 up 1.910e-06 P1 (1) 2200/1 -7.847919 0.278954 2171.651835 21.502739 64.743931 0.00000908 up 3.570e-05 P1 (1) 2200/2 -7.964701 0.282888 2202.277405 21.016997 -7423.428228 -0.00000432 down 1.640e-07 P1 (1) 2200/3 -7.927332 0.278378 2167.166930 21.297592 -10975.819466 -0.00000145 down 1.060e-06 P1 (1) 2200/4 -7.945955 0.282826 2201.799430 21.332622 -8225.895290 -0.00000623 down 4.880e-07 P1 (1) 2400/1 -7.799185 0.306540 2386.414410 21.805234 -3110.865460 0.00000212 up 3.550e-05 P1 (1) 2400/2 -7.902068 0.307923 2397.178500 21.190936 -3473.402345 -0.00000558 down 1.600e-07 P1 (1) 2400/3 -7.923970 0.314878 2451.325885 21.021229 -683.106399 -0.00000470 down 1.000e-06 P1 (1) 2400/4 -7.814027 0.307377 2392.928320 21.612705 1818.249014 0.00000005 up 2.860e-05 P1 (1) 2600/1 -7.766860 0.328904 2560.511545 22.050669 -726.673145 0.00000265 up 4.860e-05 P1 (1) 2600/2 -7.775755 0.336358 2618.542875 22.174121 -1438.766937 0.00000251 up 5.080e-05 P1 (1) 2600/3 -7.763285 0.334572 2604.641840 22.447892 -2996.746209 0.00000120 up 5.200e-05 P1 (1) 2600/4 -7.776570 0.336519 2619.796595 22.213038 625.582809 -0.00000189 down 5.070e-05 P1 (1) 2800/1 -7.717497 0.355616 2768.464725 22.521414 -4126.873847 0.00000480 up 6.100e-05 P1 (1) 2800/2 -7.734317 0.357596 2783.879345 22.467394 5437.361023 -0.00000063 down 5.520e-05 P1 (1) 2800/3 -7.730043 0.357141 2780.336770 22.587072 1138.826449 0.00000330 up 5.430e-05 P1 (1) 2800/4 -7.740827 0.366082 2849.944345 22.356314 615.557600 -0.00000293 down 1.580e-05 P1 (1) 500/1 -8.346793 0.064423 501.533854 18.794445 114.781015 0.00000038 up 5.370e-09 Ia-3 (206) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 2 | 2 | 4 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2294.06 K Uncertainty = 102.34 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/0de3b549-fcab-443d-8a78-ededaea0fe54/La16O24/Dir_lammps/cost_table.out Collected 82 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 28 Total log files (incl. subruns) = 82 Total wall time = 16:53:29 Total seconds = 60809 Total GPU hours = 16.89 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2294.0629810486116 STD_LMP = 102.33958776736215 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.93827563 PBE_energy_eV_per_atom = -7.92650152 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.82670042 PBE_energy_eV_per_atom = -7.81587437 DH_LMP_raw_PBE = 0.11157521 eV/atom DH_LMP_PBE = 0.09648088 eV/atom DH_PBE = 0.09553283 eV/atom Cp_solid_PBE = 2.32269354e-04 eV/atom/K Cp_liquid_PBE = 3.33767812e-04 eV/atom/K Cp_avg_PBE = 2.83018583e-04 eV/atom/K DeltaT_PBE = 53.33 K DH_raw_PBE = 0.11062715 eV/atom MT_PBE = 2271.52064404 K