======================================================================================================= 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: -4.0617396299999999 7.0351388400000001 8.5362035600000006 9.4773925200000004 7.0351388400000001 0.0000000000000000 -4.0617396299999999 7.0351388400000001 -8.5362035600000006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.784 11.803 11.784 85.465 92.838 85.465 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -3.6929988898882264E-002 7.3859977797764528E-002 -3.6929988898882264E-002 4.9750262008183742E-002 4.2643081496327701E-002 4.9750262008183742E-002 5.8574048344273558E-002 0.0000000000000000 -5.8574048344273558E-002 In SUPER-cell, number of atoms: 120 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps ['Ru'] elements: ['Ru'] counts: [120] 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 = -41604.977700 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -5102.361970 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 34331.555300 Step reduced to 0.0025 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 14421.523540 New scale = 0.9949999999999999 ============================== Iteration 5 Current scale = 0.9949999999999999 Pressure = -5102.361970 Step reduced to 0.00125 New scale = 0.9937499999999999 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9937499999999999 ============================== Iteration 1 Current scale = 0.9937499999999999 Pressure = 33669.734700 New scale = 1.00375 ============================== Iteration 2 Current scale = 1.00375 Pressure = -46780.215900 Step reduced to 0.005 New scale = 0.9987499999999999 ============================== Iteration 3 Current scale = 0.9987499999999999 Pressure = -7935.796550 New scale = 0.9937499999999999 ============================== Iteration 4 Current scale = 0.9937499999999999 Pressure = 33669.734700 Step reduced to 0.0025 New scale = 0.9962499999999999 ============================== Iteration 5 Current scale = 0.9962499999999999 Pressure = 12579.780230 New scale = 0.9987499999999998 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9987499999999998 ============================== Iteration 1 Current scale = 0.9987499999999998 Pressure = 64573.426100 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -5076.089540 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = 24809.877860 Step reduced to 0.0025 New scale = 1.0062499999999999 ============================== Iteration 4 Current scale = 1.0062499999999999 Pressure = 9742.603970 New scale = 1.0087499999999998 ============================== Iteration 5 Current scale = 1.0087499999999998 Pressure = -5076.089530 Step reduced to 0.00125 New scale = 1.0074999999999998 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0074999999999998 ============================== Iteration 1 Current scale = 1.0074999999999998 Pressure = 60423.386200 New scale = 1.0174999999999998 ============================== Iteration 2 Current scale = 1.0174999999999998 Pressure = -11219.781970 Step reduced to 0.005 New scale = 1.0125 ============================== Iteration 3 Current scale = 1.0125 Pressure = 23195.453400 Step reduced to 0.0025 New scale = 1.015 ============================== Iteration 4 Current scale = 1.015 Pressure = 4157.140780 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/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 = 6618.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6628.7985158312958 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: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = 74815.130200 New scale = 1.025 ============================== Iteration 2 Current scale = 1.025 Pressure = 15401.555500 New scale = 1.035 ============================== Iteration 3 Current scale = 1.035 Pressure = -30681.834430 Step reduced to 0.005 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -6004.826260 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = 15401.556400 Step reduced to 0.0025 New scale = 1.0275 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/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 = 10818.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10798.718532573032 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: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = 42005.600148 New scale = 1.025 ============================== Iteration 2 Current scale = 1.025 Pressure = -12803.774070 Step reduced to 0.005 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 14324.091820 Step reduced to 0.0025 New scale = 1.0225 ============================== Iteration 4 Current scale = 1.0225 Pressure = 471.064240 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10387.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10398.397143366301 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0225 ============================== Iteration 1 Current scale = 1.0225 Pressure = 8852.993448 New scale = 1.0325 ============================== Iteration 2 Current scale = 1.0325 Pressure = -45388.528900 Step reduced to 0.005 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -22684.875040 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = 8852.997542 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = -9756.433250 Step reduced to 0.00125 New scale = 1.0237500000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = -9165.397710 Step reduced to 0.005 New scale = 1.0187500000000003 ============================== Iteration 2 Current scale = 1.0187500000000003 Pressure = 21999.238300 Step reduced to 0.0025 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = 8261.143670 New scale = 1.0237500000000002 ============================== Iteration 4 Current scale = 1.0237500000000002 Pressure = -9165.396668 Step reduced to 0.00125 New scale = 1.0225000000000002 ============================== Iteration 5 Current scale = 1.0225000000000002 Pressure = -2391.233917 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 6641.398056 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -41263.577100 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -19139.045290 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = 6641.368617 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 5 Current scale = 1.0250000000000004 Pressure = -7384.034265 Step reduced to 0.00125 New scale = 1.0237500000000004 Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 7991.125660 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -35909.579320 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -13011.473370 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = 7991.155480 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 5 Current scale = 1.0300000000000002 Pressure = -1612.196776 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -11463.632656 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 15451.249290 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 2948.867950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 2354.700260 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/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 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2599.03 K Uncertainty = 108.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.4433230668278 109.15617639119095 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.4433230668278 109.15617639119095 possibilities: current fit 0 2598.4433230668278 109.15617639119095 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 -9.155029 0.128709 999.899543 14.202876 2491.567412 0.00000039 up 1.200e-09 1500/1 -9.066132 0.193857 1506.020515 14.529388 -26827.860690 -0.00000534 down 6.030e-07 2000/1 -9.002391 0.256533 1992.930080 14.530639 7958.636850 -0.00000358 down 1.530e-07 2400/1 -8.881829 0.309848 2407.120830 14.686322 35920.395550 -0.00002556 down 1.490e-06 2400/2 -8.940674 0.313513 2435.593045 14.507879 45096.677650 -0.00003107 down 2.010e-10 2400/3 -8.932040 0.305846 2376.024335 14.536830 41460.820100 -0.00002586 down 5.970e-08 2400/4 -8.926520 0.313517 2435.624365 14.608163 29248.364250 -0.00003820 down 4.730e-08 2800/1 -8.396431 0.363788 2826.162470 16.544556 -28878.464600 0.00001373 up 9.730e-05 2800/2 -8.387686 0.358449 2784.687280 16.551264 -22959.508100 0.00001399 up 9.040e-05 2800/3 -8.396695 0.355057 2758.336370 16.473311 -16829.486459 0.00001908 up 8.950e-05 2800/4 -8.392719 0.358320 2783.682350 16.491610 -19265.084705 0.00001990 up 1.070e-04 500/1 -9.219226 0.063836 495.925048 14.049838 315.411525 0.00000012 up 1.790e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/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 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.50 K Uncertainty = 108.81 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/cfb257e2-5808-4d04-9eaf-7f928d8da10f/Ru2/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 64 Total wall time = 36:19:15 Total seconds = 130755 Total GPU hours = 36.32 ====================================