======================================================================================================= 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: -4.3127109088999998 6.5016600508000000 8.5466534358999997 -9.8300000583861902E-008 7.8019912217999998 -8.5466534358999997 -10.781783458200000 -7.1518256362999999 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.572 11.572 12.938 111.881 90.000 99.594 In UNIT-cell, number of atoms: 24 6 30 total: 60 Inverse Matrix is: -3.8645434360865621E-002 -3.8645434360865621E-002 -7.7290868721731243E-002 5.8260187834011226E-002 5.8260187834011226E-002 -2.3304062294275302E-002 5.3184030599733263E-002 -6.3820830718209695E-002 -2.1273599452482958E-002 In SUPER-cell, number of atoms: 48 12 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps ['C', 'N', 'Zr'] elements: ['C', 'N', 'Zr'] counts: [48, 12, 60] 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 = -7922.421960 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 20292.399800 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 6093.156050 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -7922.425180 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -968.834692 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 19030.746370 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -34887.946900 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -8988.963400 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 19030.722210 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 4459.134700 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 28735.472700 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -24416.766700 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = -391.178359 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 21240.953100 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -26888.183840 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -3484.044177 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/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 = 6624.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6616.9837952310090 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: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 32648.829110 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -13949.250699 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 9484.508490 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = -2371.430861 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/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 = 9752.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9733.7409305012297 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: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 44499.436000 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = 7502.100340 New scale = 1.0387500000000003 ============================== Iteration 3 Current scale = 1.0387500000000003 Pressure = -27391.668730 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 4 Current scale = 1.0337500000000004 Pressure = -11358.731840 New scale = 1.0287500000000005 ============================== Iteration 5 Current scale = 1.0287500000000005 Pressure = 6220.178000 Step reduced to 0.0025 New scale = 1.0312500000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12766.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12751.538317474948 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 53731.507000 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = 14759.643500 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = -12102.907075 Step reduced to 0.005 New scale = 1.0462500000000006 ============================== Iteration 4 Current scale = 1.0462500000000006 Pressure = -2310.355370 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 7 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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4570.87 K Uncertainty = 15705.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4570.8739907999998 15742.519996743718 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 5200.0 K 5200, 5200, 1 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1000 ... Using closest available scale or default: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 59793.489600 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = 18947.346590 New scale = 1.0662500000000006 ============================== Iteration 3 Current scale = 1.0662500000000006 Pressure = 13926.590200 New scale = 1.0762500000000006 ============================== Iteration 4 Current scale = 1.0762500000000006 Pressure = -14728.445687 Step reduced to 0.005 New scale = 1.0712500000000007 ============================== Iteration 5 Current scale = 1.0712500000000007 Pressure = 1479.375410 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 4400 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4558.44 K Uncertainty = 20807.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4558.4358247529999 20830.536416196104 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4800.0000000000000 K 4800, 4800, 1 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1000 ... Using closest available scale or default: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 32888.336300 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = 14577.094900 New scale = 1.0662500000000006 ============================== Iteration 3 Current scale = 1.0662500000000006 Pressure = -13083.268090 Step reduced to 0.005 New scale = 1.0612500000000007 ============================== Iteration 4 Current scale = 1.0612500000000007 Pressure = 758.092600 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 0 | 1 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4567.15 K Uncertainty = 20719.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4567.1547643079994 20750.497829033488 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 4800 0 1 1 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = -10622.635750 Step reduced to 0.005 New scale = 1.0412500000000007 ============================== Iteration 2 Current scale = 1.0412500000000007 Pressure = 18959.275500 Step reduced to 0.0025 New scale = 1.0437500000000006 ============================== Iteration 3 Current scale = 1.0437500000000006 Pressure = -5092.068940 Step reduced to 0.00125 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = 24622.043400 Step reduced to 0.000625 New scale = 1.0431250000000007 ============================== Iteration 5 Current scale = 1.0431250000000007 Pressure = 5468.600200 New scale = 1.0437500000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = 10023.782210 New scale = 1.0537500000000009 ============================== Iteration 2 Current scale = 1.0537500000000009 Pressure = 4997.617060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0537500000000009 ============================== Iteration 1 Current scale = 1.0537500000000009 Pressure = -6846.577188 Step reduced to 0.005 New scale = 1.048750000000001 ============================== Iteration 2 Current scale = 1.048750000000001 Pressure = 15182.882360 Step reduced to 0.0025 New scale = 1.051250000000001 ============================== Iteration 3 Current scale = 1.051250000000001 Pressure = 5537.871700 New scale = 1.0537500000000009 ============================== Iteration 4 Current scale = 1.0537500000000009 Pressure = 5237.395250 New scale = 1.0562500000000008 ============================== Iteration 5 Current scale = 1.0562500000000008 Pressure = -4695.773510 Converged! Now running full trajectory... Completed! ============================== 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.0612500000000007 ============================== Iteration 1 Current scale = 1.0612500000000007 Pressure = -12247.085479 Step reduced to 0.005 New scale = 1.0562500000000008 ============================== Iteration 2 Current scale = 1.0562500000000008 Pressure = 19105.731700 Step reduced to 0.0025 New scale = 1.0587500000000007 ============================== Iteration 3 Current scale = 1.0587500000000007 Pressure = -16841.876375 Step reduced to 0.00125 New scale = 1.0575000000000008 ============================== Iteration 4 Current scale = 1.0575000000000008 Pressure = 4785.997400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1200 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = 6057.741100 New scale = 1.0675000000000008 ============================== Iteration 2 Current scale = 1.0675000000000008 Pressure = -30941.861416 Step reduced to 0.005 New scale = 1.0625000000000009 ============================== Iteration 3 Current scale = 1.0625000000000009 Pressure = -2447.926110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1300 ... Using scale from current temperature folder: 1.0625000000000009 ============================== Iteration 1 Current scale = 1.0625000000000009 Pressure = 653.923640 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4018.73 K Uncertainty = 434.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4019.8688967738767 431.86961477330163 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 3 4 4800 0 4 4 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0562500000000008 ============================== Iteration 1 Current scale = 1.0562500000000008 Pressure = -57740.785800 Step reduced to 0.005 New scale = 1.051250000000001 ============================== Iteration 2 Current scale = 1.051250000000001 Pressure = -47935.659340 New scale = 1.046250000000001 ============================== Iteration 3 Current scale = 1.046250000000001 Pressure = -36672.716390 New scale = 1.0412500000000011 ============================== Iteration 4 Current scale = 1.0412500000000011 Pressure = -13413.476335 New scale = 1.0362500000000012 ============================== Iteration 5 Current scale = 1.0362500000000012 Pressure = -17576.240820 New scale = 1.0312500000000013 Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4000, 4000, 1 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 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 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3718.01 K Uncertainty = 482.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3716.4731489019478 484.76795734029258 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 1 3 4 4800 0 4 4 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 7915.388670 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = -36384.654240 Step reduced to 0.005 New scale = 1.0362500000000006 ============================== Iteration 3 Current scale = 1.0362500000000006 Pressure = -15558.577010 New scale = 1.0312500000000007 ============================== Iteration 4 Current scale = 1.0312500000000007 Pressure = 2612.044891 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0312500000000007 ============================== Iteration 1 Current scale = 1.0312500000000007 Pressure = 10951.103944 New scale = 1.0412500000000007 ============================== Iteration 2 Current scale = 1.0412500000000007 Pressure = -32950.104550 Step reduced to 0.005 New scale = 1.0362500000000008 ============================== Iteration 3 Current scale = 1.0362500000000008 Pressure = -7641.195050 New scale = 1.0312500000000009 ============================== Iteration 4 Current scale = 1.0312500000000009 Pressure = 2152.750980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0312500000000009 ============================== Iteration 1 Current scale = 1.0312500000000009 Pressure = 1442.130300 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0312500000000013 ============================== Iteration 1 Current scale = 1.0312500000000013 Pressure = 12880.220350 New scale = 1.0412500000000013 ============================== Iteration 2 Current scale = 1.0412500000000013 Pressure = -8841.011655 Step reduced to 0.005 New scale = 1.0362500000000014 ============================== Iteration 3 Current scale = 1.0362500000000014 Pressure = -3685.428027 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0362500000000014 ============================== Iteration 1 Current scale = 1.0362500000000014 Pressure = 9013.016040 New scale = 1.0462500000000015 ============================== Iteration 2 Current scale = 1.0462500000000015 Pressure = -19112.960150 Step reduced to 0.005 New scale = 1.0412500000000016 ============================== Iteration 3 Current scale = 1.0412500000000016 Pressure = -13676.924250 New scale = 1.0362500000000017 ============================== Iteration 4 Current scale = 1.0362500000000017 Pressure = -4717.257060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0362500000000017 ============================== Iteration 1 Current scale = 1.0362500000000017 Pressure = -387.779660 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 11 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 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3945.57 K Uncertainty = 203.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3945.5723521315595 204.54503010499963 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 1 3 4 4400 1 3 4 4800 0 4 4 5200 0 1 1 current fit 1 3945.5723521315595 204.54503010499963 possibilities: current fit 1 3944.8105248122420 205.00184715036400 possibilities: 500.00000000000000 2 0 2 1 3946.2699847405256 202.23610852658467 1000.0000000000000 2 0 2 1 3944.3910333085792 204.67981429432183 1000.0000000000000 2 0 2 1 3944.6279183446568 204.63450772054750 1500.0000000000000 2 0 2 1 3946.1784343660038 202.50161988414288 1500.0000000000000 2 0 2 1 3944.4485021728747 202.92867760030640 2000.0000000000000 2 0 2 1 3946.5214207032700 199.28296255106594 2000.0000000000000 2 0 2 1 3947.6269523488081 200.07487616486108 2800.0000000000000 2 0 2 1 3953.9975138278655 189.66242742856005 2800.0000000000000 2 0 2 1 3954.5655353960979 189.70403117466827 3600.0000000000000 8 0 8 1 4019.4114151561157 136.81864717569951 3600.0000000000000 5 3 8 1 3658.5128615492181 350.99304720874801 4000.0000000000000 2 6 8 1 3870.8389780783396 190.90391102894654 4000.0000000000000 5 3 8 1 4125.8879230828734 151.24999875492793 4400.0000000000000 2 6 8 1 3950.9015733937995 212.41841518601186 4400.0000000000000 1 7 8 1 3914.3062448114388 161.91693517916502 4800.0000000000000 0 8 8 1 3938.7816053738825 169.35790367885335 4800.0000000000000 1 7 8 1 3947.1268150663341 276.45564756572958 5200.0000000000000 0 2 2 1 3945.2645573334985 194.43651804889973 750.00000000000000 4 0 4 1 3945.2849261688666 202.92271664468421 1250.0000000000000 4 0 4 1 3947.2272950137885 202.32067987123392 1750.0000000000000 4 0 4 1 3947.4806866976128 197.25231289956130 2400.0000000000000 4 0 4 1 3955.1265999887401 183.45846797413432 3200.0000000000000 4 0 4 1 3981.6997118095110 156.67713551371244 3800.0000000000000 2 2 4 1 3888.4000071314126 194.31589998379053 4200.0000000000000 1 3 4 1 3929.2397248784191 190.69019670594366 4600.0000000000000 0 4 4 1 3930.5208858756632 164.92554154898380 5000.0000000000000 0 4 4 1 3942.4979681191789 171.42113402257519 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 8 MD duplicate(s) at 3600.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 3600, 3600, 8 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1400 ... Using scale from current temperature folder: 1.0312500000000009 ============================== Iteration 1 Current scale = 1.0312500000000009 Pressure = -8295.369154 Step reduced to 0.005 New scale = 1.026250000000001 ============================== Iteration 2 Current scale = 1.026250000000001 Pressure = 22909.906400 Step reduced to 0.0025 New scale = 1.028750000000001 ============================== Iteration 3 Current scale = 1.028750000000001 Pressure = 6703.669280 New scale = 1.0312500000000009 ============================== Iteration 4 Current scale = 1.0312500000000009 Pressure = -9804.352870 Step reduced to 0.00125 New scale = 1.030000000000001 ============================== Iteration 5 Current scale = 1.030000000000001 Pressure = 7589.926720 Step reduced to 0.000625 New scale = 1.030625000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1500 ... Using scale from current temperature folder: 1.030625000000001 ============================== Iteration 1 Current scale = 1.030625000000001 Pressure = 1400.395017 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps ['C', 'N', 'Zr'] elements: ['C', 'N', 'Zr'] counts: [48, 12, 60] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 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 | 5 | 0 | 5 4000 | 1 | 3 | 4 4400 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3977.45 K Uncertainty = 172.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3976.4546740350688 171.81990061739938 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 5 0 5 4000 1 3 4 4400 1 3 4 4800 0 4 4 5200 0 1 1 current fit 1 3976.4546740350688 171.81990061739938 possibilities: current fit 1 3976.5290684007705 172.00155576646929 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 -9.683549 0.128334 996.992159 13.310734 1891.895516 -0.00000034 down 2.640e-09 1500/1 -9.612359 0.191565 1488.215600 13.488598 872.677025 0.00000000 up 1.360e-09 2000/1 -9.541024 0.257616 2001.341320 13.670854 -112.861199 -0.00000035 down 5.230e-08 2800/1 -9.414687 0.362460 2815.848310 14.002989 -1868.120510 -0.00000055 down 2.060e-06 3600/1 -9.216128 0.460646 3578.621460 14.470709 7823.858031 0.00000261 up 2.240e-06 3600/2 -9.247339 0.459664 3570.990740 14.405029 2466.611385 -0.00000304 down 2.010e-06 3600/3 -9.194044 0.460524 3577.677460 14.559685 1913.445316 0.00000227 up 1.460e-06 3600/4 -9.192622 0.466200 3621.772195 14.620456 -2420.536419 -0.00000062 down 2.090e-06 3600/5 -9.166852 0.459820 3572.202910 14.790883 -14361.420290 -0.00000490 down 7.310e-08 4000/1 -9.089591 0.513487 3989.127465 14.879457 2130.988895 0.00001400 up 4.950e-06 4000/2 -9.064575 0.515158 4002.110780 14.994480 -3702.062643 0.00000761 up 4.560e-06 4000/3 -9.051556 0.508758 3952.394445 14.979982 5234.294905 0.00001027 up 2.480e-06 4000/4 -9.057649 0.514527 3997.208115 14.983826 -1063.116855 0.00000767 up 2.350e-05 4400/1 -8.549799 0.550745 4278.575385 15.942532 43358.642200 0.00006447 up 1.310e-06 4400/2 -8.441523 0.549315 4267.470510 16.221038 50697.420450 0.00008096 up 2.650e-05 4400/3 -8.433963 0.559253 4344.675595 16.285483 42721.051150 0.00006451 up 2.070e-04 4400/4 -8.406353 0.569437 4423.790700 16.595078 32288.610550 0.00005773 up 1.160e-04 4800/1 -8.301182 0.621764 4830.304820 17.408588 19156.961085 0.00000838 up 2.190e-04 4800/2 -8.284799 0.616123 4786.480220 17.430097 19780.524777 0.00001597 up 2.200e-04 4800/3 -8.264599 0.614721 4775.584005 17.588991 12891.499300 0.00001999 up 2.830e-04 4800/4 -8.299455 0.610746 4744.707455 17.379509 19897.870560 0.00001482 up 1.710e-04 500/1 -9.751022 0.064975 504.770924 13.161469 637.382963 -0.00000022 down 5.290e-09 5200/1 -8.214438 0.664875 5165.216485 17.929500 16096.400185 0.00001391 up 3.270e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 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 | 5 | 0 | 5 4000 | 1 | 3 | 4 4400 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3976.20 K Uncertainty = 172.49 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/94d42c64-7f44-42e5-90fa-674c18452fb2/C24N6Zr30/Dir_lammps/cost_table.out Collected 108 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 108 Total wall time = 22:38:33 Total seconds = 81513 Total GPU hours = 22.64 ====================================