======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: -2.7270050200000000 0.0000000000000000 13.635025100000000 13.635025100000000 5.4540100400000000 2.7270050200000000 -5.4540100400000000 13.635025100000000 -2.7270050200000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.905 14.936 14.936 91.910 96.167 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -1.6887622590055724E-002 6.0312937821627589E-002 -2.4125175128651033E-002 7.2375525385953102E-003 2.6537692641516137E-002 6.2725455334492697E-002 6.9963007873087998E-002 1.2062587564325516E-002 -4.8250350257302071E-003 In SUPER-cell, number of atoms: 76 152 total: 228 POSCAR_STRCT atoms = 228 Accepted radius = 14 with 228 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8499aca7-92f4-4c99-830d-a63eff396e7e/UO2/Dir_lammps ['U', 'O'] elements: ['U', 'O'] counts: [76, 152] solid atom IDs: 1:228 liquid atom IDs: 229:456 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -2473.50782 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 resolved; 1/5 attempts 1000 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 39649.2496 Pressure trial 2: scale=1.01 Pressure = 1638.20219 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 resolved; 1/5 attempts 1500 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.01 Pressure = 48540.284 Pressure trial 2: scale=1.02 Pressure = 12812.22874 Pressure trial 3: scale=1.03 Pressure = -13021.26243 Pressure trial 4: scale=1.0250000000000001 Pressure = -3057.37704 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 resolved; 1/5 attempts 2000 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0250000000000001 Pressure = 28605.5312 Pressure trial 2: scale=1.0350000000000001 Pressure = 16573.54884 Pressure trial 3: scale=1.0450000000000002 Pressure = -123.58875 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 resolved; 1/5 attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 6638.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6611.2551967466343 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 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0450000000000002 Pressure = 26585.00731 Pressure trial 2: scale=1.0550000000000002 Pressure = 13993.56082 Pressure trial 3: scale=1.0650000000000002 Pressure = -1197.83589 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 10781.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10772.825520710663 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 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0450000000000002 Pressure = 14469.52023 Pressure trial 2: scale=1.0550000000000002 Pressure = 316.9845 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 2} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 10858.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10849.242103416918 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 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0450000000000002 Pressure = -6580.6905 Pressure trial 2: scale=1.0400000000000003 Pressure = 4306.20762 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0400000000000003 Pressure = 6800.76064 Pressure trial 2: scale=1.0500000000000003 Pressure = -11034.34027 Pressure trial 3: scale=1.0450000000000004 Pressure = -6294.95146 Pressure trial 4: scale=1.0400000000000005 Pressure = 7952.35771 Pressure trial 5: scale=1.0425000000000004 Pressure = 4056.49449 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0425000000000004 Pressure = -4115.60908 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 resolved; 4/8 attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0550000000000002 Pressure = -1770.64352 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0550000000000002 Pressure = -707.57149 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0550000000000002 Pressure = -198.51187 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 4/4 resolved; 4/8 attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 2197.19 K Uncertainty = 107.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2196.6149368211632 107.49515104016047 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 2196.6149368211632 107.49515104016047 possibilities: current fit 0 2196.6149368211632 107.49515104016047 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -10.202204 0.128214 994.086735 13.877655 -7328.787567 0.00000149 up 1.29360728e-08 P1 (1) solid solid solid 0.00000000e+00 3.31651298e-08 Both original halves agree 11100 RESOLVED 1500/1 -10.128262 0.192985 1496.281035 14.007787 14468.013720 -0.00000550 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -9.984118 0.261272 2025.733985 14.733416 5796.017025 -0.00001089 down 6.52259781e-08 P1 (1) solid solid solid 3.19791404e-08 9.84728157e-08 Both original halves agree 11100 RESOLVED 2000/2 -10.000250 0.262743 2037.136140 14.879748 -10473.335618 -0.00001869 down 0.00000000e+00 P1 (1) solid solid solid 1.60942878e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED 2000/3 -9.965157 0.261778 2029.653945 15.096487 -14443.479950 -0.00001437 down 5.17518655e-07 P1 (1) solid solid solid 1.34167736e-07 9.00869574e-07 Both original halves agree 11300 RESOLVED 2000/4 -9.966880 0.257238 1994.452535 14.836255 4864.272051 -0.00000619 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 2400/1 -9.686864 0.307881 2387.108390 16.930404 11979.920077 0.00001261 up 3.51950286e-05 P1 (1) liquid liquid liquid 3.34701982e-05 3.69198591e-05 Both original halves agree 11100 RESOLVED 2400/2 -9.683420 0.308838 2394.525270 17.144485 9016.917882 0.00000592 up 2.06473174e-05 P1 (1) liquid liquid liquid 1.82147470e-05 2.30798878e-05 Both original halves agree 21200 RESOLVED 2400/3 -9.642588 0.307057 2380.715435 18.388832 -746.328715 0.00000464 up 4.48531528e-05 P1 (1) liquid liquid liquid 4.75774909e-05 4.21288147e-05 Both original halves agree 31300 RESOLVED 2400/4 -9.654232 0.309145 2396.908150 18.309142 -2579.876537 0.00000235 up 4.69783092e-05 P1 (1) liquid liquid liquid 3.98840773e-05 5.40725411e-05 Both original halves agree 41400 RESOLVED 2800/1 -9.602786 0.361451 2802.450670 17.718495 11702.905534 0.00000417 up 5.50584391e-05 P1 (1) liquid liquid liquid 5.37167583e-05 5.64001199e-05 Both original halves agree 11100 RESOLVED 500/1 -10.279120 0.064415 499.433712 13.504743 3151.315433 0.00000003 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- 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 = 2196.68 K Uncertainty = 107.71 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8499aca7-92f4-4c99-830d-a63eff396e7e/UO2/Dir_lammps/cost_table.out Collected 38 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 38 Total wall time = 2:33:44 Total seconds = 9224 Total GPU hours = 2.56 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2196.6780307379877 STD_LMP = 107.70501557300871 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.99091968 PBE_energy_eV_per_atom = -9.96658155 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.20790095e-02 eV/atom SEM_PBE_solid = 1.25277243e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.66165323 PBE_energy_eV_per_atom = -9.66980331 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 8.77448234e-03 eV/atom SEM_PBE_liquid = 8.36099010e-03 eV/atom DH_LMP_raw_PBE = 0.32926645 eV/atom DH_LMP_PBE = 0.32926645 eV/atom DH_PBE = 0.29677824 eV/atom STD_DH_LMP_PBE = 1.49296353e-02 eV/atom STD_DH_PBE = 1.50615415e-02 eV/atom COV_DH_PBE_LMP = 2.24527680e-04 (eV/atom)^2 DH_raw_PBE = 0.29677824 eV/atom MT_PBE = 1979.93526436 K STD_PBE = 97.80442931 K === R2SCAN correction === N rows with R2SCAN energy = 7 MT_LMP = 2196.6780307379877 STD_LMP = 107.70501557300871 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.98989174 R2SCAN_energy_eV_per_atom = -33.78649270 N_solid_R2SCAN = 3 SEM_lammps_solid_R2SCAN = 1.70203293e-02 eV/atom SEM_R2SCAN_solid = 1.79723913e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.66165323 R2SCAN_energy_eV_per_atom = -33.44343227 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 8.77448234e-03 eV/atom SEM_R2SCAN_liquid = 1.23475131e-02 eV/atom DH_LMP_raw_R2SCAN = 0.32823851 eV/atom DH_LMP_R2SCAN = 0.32823851 eV/atom DH_R2SCAN = 0.34306043 eV/atom STD_DH_LMP_R2SCAN = 1.91489725e-02 eV/atom STD_DH_R2SCAN = 2.18052271e-02 eV/atom COV_DH_R2SCAN_LMP = 4.13047365e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.34306043 eV/atom MT_R2SCAN = 2295.87111786 K STD_R2SCAN = 115.05106063 K === DFT corrections end ===