======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 -3.5622506999999999 10.686752100000000 10.686752100000000 0.0000000000000000 -3.5622506999999999 0.0000000000000000 10.686752100000000 3.5622506999999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.265 11.265 11.265 95.739 90.000 107.458 In UNIT-cell, number of atoms: 2 4 total: 6 Inverse Matrix is: 2.8072139897396892E-002 9.3573799657989634E-002 9.3573799657989641E-003 -2.8072139897396892E-002 0.0000000000000000 8.4216419692190680E-002 8.4216419692190680E-002 -0.0000000000000000 2.8072139897396892E-002 In SUPER-cell, number of atoms: 30 60 total: 90 POSCAR_STRCT atoms = 90 Accepted radius = 11 with 90 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps ['Pu', 'Co'] elements: ['Pu', 'Co'] counts: [30, 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 = -1995.549784 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 18474.517000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -14872.259100 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 755.208371 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 25739.123700 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -5406.538226 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 9582.006650 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = 2080.007111 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 36418.444800 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 9675.056870 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -16221.910530 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = -4113.667925 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7254.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7256.3597429808815 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -9544.887401 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 1566.185240 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6953.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6972.2187954366709 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -6665.452570 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 3367.834692 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6700.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6705.3425367365517 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 6179.750319 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -16157.099910 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -5127.380799 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 5993.585380 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = -1208.126270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -6177.214049 Step reduced to 0.005 New scale = 1.0200000000000007 ============================== Iteration 2 Current scale = 1.0200000000000007 Pressure = 7154.031880 Step reduced to 0.0025 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = -1834.442053 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = -5117.886660 Step reduced to 0.005 New scale = 1.0175000000000007 ============================== Iteration 2 Current scale = 1.0175000000000007 Pressure = 7977.512429 Step reduced to 0.0025 New scale = 1.0200000000000007 ============================== Iteration 3 Current scale = 1.0200000000000007 Pressure = 2134.107904 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 8857.439710 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -14189.085120 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -4105.103156 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -9529.799590 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = -89.666991 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 3866.191958 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/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 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1937.39 K Uncertainty = 33.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1937.2963240973741 33.496224484828026 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 0 4 4 current fit 1 1937.2963240973741 33.496224484828026 possibilities: current fit 0 1937.2963240973741 33.496224484828026 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 -9.537664 0.129757 1009.452360 15.311684 631.777871 -0.00000044 down 3.280e-07 1500/1 -9.461694 0.191796 1492.087550 15.604644 2774.185759 -0.00000089 down 8.970e-08 1750/1 -9.370275 0.228115 1774.634295 15.962761 894.789597 -0.00000185 down 6.740e-07 1875/1 -9.381571 0.242926 1889.856615 16.009805 -3726.222485 -0.00000677 down 9.400e-08 1875/2 -9.366079 0.239099 1860.082105 15.951575 6572.954926 -0.00000381 down 9.130e-08 1875/3 -9.348260 0.237614 1848.528975 16.121852 -385.286586 -0.00000208 down 6.800e-07 1875/4 -9.385924 0.239316 1861.770320 15.878182 4671.293760 -0.00000131 down 8.280e-08 2000/1 -9.138371 0.254183 1977.427635 17.063209 4355.431665 0.00002110 up 8.120e-05 2000/2 -9.132898 0.256506 1995.504245 17.319188 -6340.800391 0.00000607 up 5.330e-05 2000/3 -9.140969 0.255805 1990.046445 17.142366 177.830358 0.00001593 up 5.800e-05 2000/4 -9.128457 0.257329 2001.907890 17.273670 -601.481753 0.00001310 up 4.990e-05 500/1 -9.601621 0.062863 489.043670 15.051895 1496.224153 0.00000026 up 1.580e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/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 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1937.43 K Uncertainty = 33.57 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 45 Total wall time = 7:37:05 Total seconds = 27425 Total GPU hours = 7.62 ====================================