======================================================================================================= 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: -4.0825103700000005 6.0500836400000004 9.8369379899999991 8.9946511800000000 6.0245495199999999 1.6968588400000000 -4.0408006700000003 6.0780187200000011 -9.8369379899999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.249 10.958 12.249 97.027 106.852 82.973 In UNIT-cell, number of atoms: 12 10 total: 22 Inverse Matrix is: -4.4740182734290874E-002 7.6716179243881660E-002 -3.1506742912535406E-002 5.2486494652483916E-002 5.1383915413989192E-002 6.1350152346847389E-002 5.0808499344176743E-002 2.3560291901421297E-004 -5.0808509538090407E-002 In SUPER-cell, number of atoms: 48 40 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps ['Cu', 'Sn'] elements: ['Cu', 'Sn'] counts: [48, 40] solid atom IDs: 1:88 liquid atom IDs: 89:176 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 = 28576.180300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 9383.947710 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -6941.043840 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 915.670742 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 28220.323700 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 12111.000720 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -738.283598 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 16666.972310 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 4161.583240 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 19865.137640 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 8769.796890 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 1009.123679 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8272.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8264.5806619804025 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 17759.118600 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 1600.954984 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8264.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8262.0702298034703 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 4415.226120 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 758.85 K Uncertainty = 3308.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3302.5228198587929 500 1 0 1 750 1 0 1 875 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -187.799876 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 2701.133794 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -960.214823 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 7141.271070 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -5446.445631 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -39.727965 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -849.662364 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2061.166259 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 807.15 K Uncertainty = 1953.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 807.15349600000002 1951.5971290876159 500 1 0 1 750 3 1 4 875 1 3 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -5920.972440 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 585.267363 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3136.137592 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2260.044302 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -929.788611 Converged! Now running full trajectory... Completed! ============================== 625, 625, 1 Adaptive temp step = 100 625 Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 793.73 K Uncertainty = 73.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 793.53996071169752 73.396216462109848 500 1 0 1 625 1 0 1 750 3 1 4 875 1 3 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 117.701452 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 449.403519 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1872.318777 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 794.14 K Uncertainty = 235.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 793.75517515390993 236.51797703853012 500 1 0 1 625 3 1 4 750 3 1 4 875 1 3 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 420.838750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -249.683808 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 1666.285369 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/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 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 780.02 K Uncertainty = 81.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 779.41322213822468 81.098258305415754 500 4 0 4 625 3 1 4 750 3 1 4 875 1 3 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 779.41322213822468 81.098258305415754 possibilities: current fit 1 779.23963471791490 81.247642172785305 possibilities: 500.00000000000000 8 0 8 1 781.47570412809966 69.732898256495275 625.00000000000000 6 2 8 1 776.43895661878821 85.966765500955702 625.00000000000000 7 1 8 1 793.94726967098995 64.973364899602970 750.00000000000000 6 2 8 1 805.08520250967968 81.889636510504872 750.00000000000000 4 4 8 1 741.60590831235368 63.472358583813310 875.00000000000000 2 6 8 1 767.79046671933247 63.844192684800504 875.00000000000000 3 5 8 1 805.78938296492424 91.590842621299629 1000.0000000000000 0 8 8 1 755.64039500755962 54.767085073360974 1000.0000000000000 1 7 8 1 782.88451668368566 74.265671656976508 1500.0000000000000 0 2 2 1 774.23930064540173 72.241014738483614 1500.0000000000000 0 2 2 1 774.04578846984839 71.424493600278183 2000.0000000000000 0 2 2 1 775.54197838998778 73.845606838641245 562.50000000000000 3 1 4 1 777.77043115599929 114.49464092189960 687.50000000000000 3 1 4 1 786.49017739262968 76.620442779190824 812.50000000000000 2 2 4 1 788.85774167733257 76.590500873699014 937.50000000000000 0 4 4 1 750.76498329358935 53.440360848517486 1250.0000000000000 0 4 4 1 764.74407705921396 59.317142174621161 1750.0000000000000 0 4 4 1 769.56213751981215 63.675371344552985 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 7013.041300 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = -1683.351360 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 774.28 K Uncertainty = 71.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 774.01935759675939 71.888638886980971 500 4 0 4 625 3 1 4 750 3 1 4 875 1 3 4 1000 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 774.01935759675939 71.888638886980971 possibilities: current fit 1 774.29428044121994 72.194195923308328 possibilities: 500.00000000000000 8 0 8 1 777.97587787831287 64.377229119865163 625.00000000000000 6 2 8 1 768.48831974425229 72.973164855936091 625.00000000000000 7 1 8 1 790.43103636003082 60.212273352173192 750.00000000000000 6 2 8 1 798.22989593431771 68.540033599712217 750.00000000000000 4 4 8 1 739.36449270143748 59.444949719914824 875.00000000000000 2 6 8 1 766.20328663591056 60.517346696735650 875.00000000000000 3 5 8 1 797.90213582290312 76.753444625898666 1000.0000000000000 0 8 8 1 755.25804249930889 53.725902201478455 1000.0000000000000 1 7 8 1 779.60239414935563 70.115531549800679 1500.0000000000000 0 4 4 1 768.52871301228379 63.670782285291907 1500.0000000000000 0 4 4 1 769.08455605547022 64.040243736976265 2000.0000000000000 0 2 2 1 772.14013447096283 68.007225935181282 562.50000000000000 3 1 4 1 762.97277386799396 87.228556300221882 687.50000000000000 3 1 4 1 780.53418560981686 66.561430098057969 812.50000000000000 2 2 4 1 783.93078203701998 66.793019870551177 937.50000000000000 0 4 4 1 750.23724752902001 52.513528631722771 1250.0000000000000 0 4 4 1 763.37706751173857 57.908059262872555 1750.0000000000000 0 4 4 1 768.07019128237391 61.425907237775803 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 937.50000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 937, 937, 4 Adaptive temp step = 100 937 Start running job (temp, id) 937 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 1292.159200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 3223.311638 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 3255.471469 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 4657.307090 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps ['Cu', 'Sn'] elements: ['Cu', 'Sn'] counts: [48, 40] solid atom IDs: 1:88 liquid atom IDs: 89:176 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/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 937 | 0 | 3 | 3 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 754.11 K Uncertainty = 54.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 754.08877174370241 55.162549562565282 500 4 0 4 625 3 1 4 750 3 1 4 875 1 3 4 937 0 3 3 1000 0 4 4 1500 0 2 2 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 937, 937, 4 Adaptive temp step = 100 937 Start running job (temp, id) 937 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 4657.307600 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 937, 937, 4 Adaptive temp step = 100 937 Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 937 | 0 | 4 | 4 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 750.31 K Uncertainty = 52.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 750.12398217812643 52.583702791565273 500 4 0 4 625 3 1 4 750 3 1 4 875 1 3 4 937 0 4 4 1000 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 750.12398217812643 52.583702791565273 possibilities: current fit 1 750.28688273684043 52.555259041930100 possibilities: 500.00000000000000 8 0 8 1 755.08882961266454 48.834683693557274 625.00000000000000 6 2 8 1 740.50573083132213 49.387749934708182 625.00000000000000 7 1 8 1 767.76846355202508 43.719476072019901 750.00000000000000 6 2 8 1 772.54439781706390 45.422626084787659 750.00000000000000 4 4 8 1 726.76049380442623 46.650656850664618 875.00000000000000 2 6 8 1 751.31670122726871 50.362537497004091 875.00000000000000 3 5 8 1 770.97432924663315 54.902997493880477 937.00000000000000 0 8 8 1 741.22993084486632 46.813486865117639 937.00000000000000 1 7 8 1 755.35757633004414 53.467946006845622 1000.0000000000000 0 8 8 1 744.68400993450780 47.688362525371417 1000.0000000000000 0 8 8 1 744.29994799275562 47.747825813560951 1500.0000000000000 0 4 4 1 749.85558022550379 51.061761965840780 1500.0000000000000 0 4 4 1 749.80363926727500 51.511152239091295 2000.0000000000000 0 2 2 1 750.37995437456470 52.151424470559114 562.50000000000000 3 1 4 1 727.21147519623355 55.585673752272605 687.50000000000000 3 1 4 1 756.09004135537100 45.547074183616182 812.50000000000000 2 2 4 1 763.16740613556931 49.437924597607065 906.00000000000000 0 4 4 1 738.31141629758849 46.557776984851714 968.50000000000000 0 4 4 1 743.21428931106391 47.451827576417060 1250.0000000000000 0 4 4 1 748.78681207482327 49.739590781597968 1750.0000000000000 0 4 4 1 749.82601052794757 50.841589931073777 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 8 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 937, 937, 4 Adaptive temp step = 100 937 625, 625, 8 Adaptive temp step = 100 625 Start running job (temp, id) 625 1400 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 779.563268 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1500 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1046.954546 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1600 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1788.284005 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1700 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 2531.531100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 6 | 2 | 8 750 | 3 | 1 | 4 875 | 1 | 3 | 4 937 | 0 | 4 | 4 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 740.69 K Uncertainty = 49.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 740.54470634751010 49.106967341777924 500 4 0 4 625 6 2 8 750 3 1 4 875 1 3 4 937 0 4 4 1000 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 740.54470634751010 49.106967341777924 possibilities: current fit 1 740.67683608500545 49.593591686050289 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 -3.793872 0.128960 1003.379516 20.918119 509.966000 0.00000483 up 4.900e-05 1000/2 -3.794878 0.127607 992.853207 20.857155 -605.564432 0.00000623 up 2.760e-05 1000/3 -3.795043 0.129021 1003.853771 20.910344 1.826720 0.00000605 up 1.630e-05 1000/4 -3.793452 0.127095 988.869404 21.040481 -943.533251 0.00000411 up 4.170e-05 1500/1 -3.703662 0.190736 1484.030770 22.554836 -2805.684159 0.00000453 up 1.600e-04 1500/2 -3.702053 0.190095 1479.042625 22.410435 -676.336837 0.00000272 up 8.250e-05 2000/1 -3.631585 0.256027 1992.026450 23.486591 -1201.068927 0.00000662 up 1.150e-04 500/1 -3.973817 0.063785 496.285307 19.235285 -1116.486206 0.00000014 up 5.430e-07 500/2 -3.972665 0.064614 502.729624 19.189359 547.426714 -0.00000116 down 2.780e-07 500/3 -3.976767 0.063606 494.886620 19.223507 315.668293 -0.00000006 down 9.690e-07 500/4 -3.968667 0.063205 491.766525 19.195926 315.229052 0.00000010 up 1.290e-06 625/1 -3.944859 0.080137 623.507619 19.351962 2846.599006 -0.00000238 down 1.300e-06 625/2 -3.932702 0.079078 615.268582 19.487056 690.663168 -0.00000177 down 5.520e-07 625/3 -3.936314 0.079937 621.950443 19.451197 550.360595 -0.00000242 down 1.660e-08 625/4 -3.938933 0.080424 625.744892 19.433874 1273.845196 -0.00000265 down 4.780e-06 625/5 -3.935367 0.079323 617.179129 19.483694 2601.598314 -0.00000104 down 5.580e-07 625/6 -3.933621 0.080865 629.170036 19.511909 70.135063 -0.00000172 down 1.980e-06 625/7 -3.930921 0.080143 623.555555 19.467774 1589.374786 -0.00000104 down 3.290e-06 625/8 -3.932631 0.081063 630.711852 19.530428 -730.658843 -0.00000066 down 1.040e-06 750/1 -3.929005 0.097172 756.050813 19.641037 1590.120160 -0.00000222 down 2.410e-07 750/2 -3.896517 0.096532 751.072625 19.837935 372.202031 -0.00000109 down 2.680e-06 750/3 -3.917710 0.096666 752.117410 19.702653 -65.280130 -0.00000348 down 2.270e-06 750/4 -3.904075 0.095459 742.720014 19.708724 3831.198800 -0.00000130 down 3.990e-06 875/1 -3.855594 0.112351 874.150226 20.421101 -2078.817693 0.00000158 up 1.430e-05 875/2 -3.854195 0.111953 871.058827 20.198333 2467.104065 0.00000168 up 4.420e-06 875/3 -3.871397 0.113119 880.127904 20.047805 1385.142688 0.00000034 up 2.810e-06 875/4 -3.845525 0.111631 868.547939 20.312682 2193.745436 0.00000250 up 7.110e-06 937/1 -3.804383 0.120480 937.402926 20.808605 -947.202066 0.00000553 up 3.380e-05 937/2 -3.813792 0.120257 935.666937 20.645153 256.330620 0.00000445 up 3.210e-05 937/3 -3.824241 0.119494 929.726268 20.531858 382.343757 0.00000647 up 2.570e-05 937/4 -3.816035 0.118829 924.552345 20.639871 272.075702 0.00000463 up 1.790e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 6 | 2 | 8 750 | 3 | 1 | 4 875 | 1 | 3 | 4 937 | 0 | 4 | 4 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 740.65 K Uncertainty = 49.30 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/0fadb26f-feae-4207-82a4-e9b10520b3a9/Cu12Sn10/Dir_lammps/cost_table.out Collected 75 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 31 Total log files (incl. subruns) = 75 Total wall time = 42:20:44 Total seconds = 152444 Total GPU hours = 42.35 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 740.6492685857896 STD_LMP = 49.30499737072748 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.94315220 PBE_energy_eV_per_atom = -3.65455959 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.92662794 PBE_energy_eV_per_atom = -3.63790664 DH_LMP_raw_PBE = 0.01652427 eV/atom DH_LMP_PBE = 0.00386162 eV/atom DH_PBE = 0.00399031 eV/atom Cp_solid_PBE = 2.77497398e-04 eV/atom/K Cp_liquid_PBE = 2.16345944e-04 eV/atom/K Cp_avg_PBE = 2.46921671e-04 eV/atom/K DeltaT_PBE = 51.28 K DH_raw_PBE = 0.01665296 eV/atom MT_PBE = 765.33134038 K