======================================================================================================= 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 0.0000000000000000 -10.908020080000000 0.0000000000000000 10.908020080000000 0.0000000000000000 10.908020080000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.908 10.908 10.908 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.1675665488873945E-002 0.0000000000000000 9.1675665488873945E-002 -0.0000000000000000 -9.1675665488873945E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps ['U', 'O'] elements: ['U', 'O'] counts: [32, 64] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -5257.362030 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 17984.156270 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 6240.862110 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5259.378190 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 434.448590 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 = 53992.780400 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = 14457.517149 New scale = 1.0187499999999998 ============================== Iteration 3 Current scale = 1.0187499999999998 Pressure = -27771.925300 Step reduced to 0.005 New scale = 1.01375 ============================== Iteration 4 Current scale = 1.01375 Pressure = -10376.357814 New scale = 1.00875 ============================== Iteration 5 Current scale = 1.00875 Pressure = 5200.526520 Step reduced to 0.0025 New scale = 1.01125 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01125 ============================== Iteration 1 Current scale = 1.01125 Pressure = 37109.842900 New scale = 1.02125 ============================== Iteration 2 Current scale = 1.02125 Pressure = -5332.692665 Step reduced to 0.005 New scale = 1.01625 ============================== Iteration 3 Current scale = 1.01625 Pressure = 7549.174460 Step reduced to 0.0025 New scale = 1.01875 ============================== Iteration 4 Current scale = 1.01875 Pressure = 8831.697261 New scale = 1.02125 ============================== Iteration 5 Current scale = 1.02125 Pressure = -9619.555040 Step reduced to 0.00125 New scale = 1.02 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 40123.750840 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 15069.109500 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = -6675.054744 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = 5241.434640 Step reduced to 0.0025 New scale = 1.0375 ============================== Iteration 5 Current scale = 1.0375 Pressure = 7884.795648 New scale = 1.04 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/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 = 6605.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.0487797222731 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 43315.694500 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 15998.093052 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 4522.651040 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/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 = 10831.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10815.684339073201 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 17253.224300 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 4745.001180 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10872.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10854.950352374351 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -5370.877170 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 13941.104340 Step reduced to 0.0025 New scale = 1.0375 ============================== Iteration 3 Current scale = 1.0375 Pressure = 15219.604030 New scale = 1.04 ============================== Iteration 4 Current scale = 1.04 Pressure = -3097.976780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.04 === N rows with PBE energy = 0 MT_LMP = 2049.8939384 STD_LMP = 10854.950352374351 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A MT_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2049.8939384 STD_LMP = 10854.950352374351 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A MT_R2SCAN = N/A === DFT corrections end === ============================== Iteration 1 Current scale = 1.04 Pressure = 3661.932450 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.353766746411 STD_LMP = 107.94794500782557 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.02716341 PBE_energy_eV_per_atom = -9.99828101 N_solid_PBE = 4 SEM_lammps_solid_PBE = 6.10153165e-03 eV/atom SEM_PBE_solid = 7.38538431e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.71936094 PBE_energy_eV_per_atom = -9.71860245 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.67153362e-02 eV/atom SEM_PBE_liquid = 1.77798066e-02 eV/atom DH_LMP_raw_PBE = 0.30780247 eV/atom DH_LMP_PBE = 0.30780247 eV/atom DH_PBE = 0.27967856 eV/atom STD_DH_LMP_PBE = 1.77941326e-02 eV/atom STD_DH_PBE = 1.92526731e-02 eV/atom COV_DH_PBE_LMP = 3.41304109e-04 (eV/atom)^2 DH_raw_PBE = 0.27967856 eV/atom MT_PBE = 1996.58154574 K STD_PBE = 101.11401481 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2197.353766746411 STD_LMP = 107.94794500782557 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.02716341 R2SCAN_energy_eV_per_atom = -33.82555132 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 6.10153165e-03 eV/atom SEM_R2SCAN_solid = 8.05278809e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.71936094 R2SCAN_energy_eV_per_atom = -33.50574373 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.67153362e-02 eV/atom SEM_R2SCAN_liquid = 1.88429360e-02 eV/atom DH_LMP_raw_R2SCAN = 0.30780247 eV/atom DH_LMP_R2SCAN = 0.30780247 eV/atom DH_R2SCAN = 0.31980759 eV/atom STD_DH_LMP_R2SCAN = 1.77941326e-02 eV/atom STD_DH_R2SCAN = 2.04915503e-02 eV/atom COV_DH_R2SCAN_LMP = 3.62208138e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.31980759 eV/atom MT_R2SCAN = 2283.05642299 K STD_R2SCAN = 114.19465739 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3601.422570 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 13781.189600 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = -4769.128860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -2991.319026 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -249.431620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2196.97 K Uncertainty = 107.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.9189095626903 107.60279607922593 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.9189095626903 107.60279607922593 possibilities: current fit 0 2197.9189095626903 107.60279607922593 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 -10.191148 0.127486 991.440548 13.885663 -5177.912641 0.00000093 up 3.660e-08 P1 (1) 1500/1 -10.135617 0.194087 1509.385610 14.054003 9871.083795 -0.00000235 down 6.740e-08 2000/1 -10.014076 0.259622 2019.039270 14.555165 12501.441162 -0.00000581 down 1.230e-07 P1 (1) 2000/2 -9.979372 0.261102 2030.549165 15.022577 -10803.952415 -0.00001623 down 3.150e-07 P1 (1) 2000/3 -10.011061 0.259839 2020.725855 14.777947 -1700.832210 -0.00001517 down 1.080e-07 P1 (1) 2000/4 -10.030464 0.258937 2013.710835 14.522808 10768.019333 -0.00000920 down 3.180e-08 P1 (1) 2400/1 -9.758964 0.310812 2417.135485 16.478188 -12785.638602 0.00000465 up 7.860e-06 P1 (1) 2400/2 -9.702730 0.305935 2379.207930 16.884596 9770.107121 0.00000643 up 1.800e-05 P1 (1) 2400/3 -9.698393 0.304422 2367.438325 16.865660 15882.179059 0.00000943 up 2.280e-05 P1 (1) 2400/4 -9.700237 0.305623 2376.784575 16.870907 -38.984062 0.00000733 up 1.280e-05 P1 (1) 2800/1 -9.601523 0.358182 2785.525710 17.582482 11711.333240 0.00000882 up 5.840e-05 P1 (1) 500/1 -10.287229 0.064527 501.814145 13.519444 -132.205878 0.00000004 up 1.030e-08 Fm-3m (225) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.35 K Uncertainty = 107.95 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/9996b93d-86c7-4e33-a57c-359a1a819e7e/UO2/Dir_lammps/cost_table.out Collected 47 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 47 Total wall time = 1:29:59 Total seconds = 5399 Total GPU hours = 1.50 ====================================