======================================================================================================= 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 = 17 *** Generate a supercell from the current unitcell *** The supercell is: 3.2977719999999993 2.3318770000000000 17.135728999999998 -9.8933159999999951 -13.991261999999999 2.8559589999999986 14.015531000000005 -9.3275079999999999 -1.4279789999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 17.605 17.372 16.896 92.389 90.000 93.058 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 9.0421635048531599E-003 -3.0355794175281614E-002 4.7794232139135702E-002 5.0236820526766961E-003 -4.7496552963069857E-002 -3.4709021398090859E-002 5.5933797607345667E-002 1.2305435473616047E-002 -4.4747038085876526E-003 In SUPER-cell, number of atoms: 313 total: 313 POSCAR_STRCT atoms = 313 Accepted radius = 17 with 313 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/f64a9228-e7dd-4835-a5a4-bea1ffcc0863/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [313] solid atom IDs: 1:313 liquid atom IDs: 314:626 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=3000 Pressure trial 1: scale=1.0 Pressure = 38265.179 Pressure trial 2: scale=1.01 Pressure = 18181.46817 Pressure trial 3: scale=1.02 Pressure = 1987.44121 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=3000 Pressure trial 1: scale=1.02 Pressure = 31393.8699 Pressure trial 2: scale=1.03 Pressure = 13032.42935 Pressure trial 3: scale=1.04 Pressure = 3395.883104 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 2 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 511.99808600000000 3504.2763597926846 500 1 0 1 1000 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 750/1, step_param=3000 Pressure trial 1: scale=1.02 Pressure = 15574.59956 Pressure trial 2: scale=1.03 Pressure = 2788.320531 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3482.9154358971209 500 1 0 1 750 1 0 1 1000 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/1, step_param=3000 Pressure trial 1: scale=1.03 Pressure = 8989.98077 Pressure trial 2: scale=1.04 Pressure = -4028.65479 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'liquid': 2, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3490.8417145196131 500 1 0 1 750 1 0 1 875 0 1 1 1000 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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 750/2, step_param=1100 Pressure trial 1: scale=1.03 Pressure = -7843.37896 Pressure trial 2: scale=1.0250000000000001 Pressure = -443.259859 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=1200 Pressure trial 1: scale=1.0250000000000001 Pressure = -607.856418 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 750/4, step_param=1300 Pressure trial 1: scale=1.0250000000000001 Pressure = 522.867163 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 875, 875, 4 Adaptive temp step = 100 875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 875/2, step_param=1100 Pressure trial 1: scale=1.04 Pressure = -12761.89279 Pressure trial 2: scale=1.0350000000000001 Pressure = -6941.257451 Pressure trial 3: scale=1.0300000000000002 Pressure = -24.805032 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.0300000000000002 Pressure = -2196.967642 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.0300000000000002 Pressure = 157.283585 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 811.61717479273329 34.031716046402060 500 1 0 1 750 4 0 4 875 0 4 4 1000 0 1 1 current fit 1 811.61717479273329 34.031716046402060 possibilities: current fit 0 811.61717479273329 34.031716046402060 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 -3.473584 0.128110 992.686360 19.449503 -2686.969754 0.00000332 up 8.21106347e-05 P1 (1) liquid liquid liquid 7.10105321e-05 9.32107372e-05 Both original halves agree 13100 RESOLVED 500/1 -3.662778 0.064526 499.994927 17.069258 1313.075515 -0.00000576 down 7.45843036e-08 P1 (1) solid solid solid 0.00000000e+00 3.36111661e-07 Both original halves agree 13100 RESOLVED 750/1 -3.609745 0.096058 744.322538 17.550029 1295.926425 -0.00000264 down 5.62448384e-07 P1 (1) solid solid solid 1.62518019e-07 9.62378749e-07 Both original halves agree 23100 RESOLVED 750/2 -3.620010 0.097596 756.245410 17.492944 365.742546 -0.00000932 down 1.41014891e-08 P1 (1) solid solid solid 2.38782395e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED 750/3 -3.629735 0.097921 758.763221 17.305390 4145.846665 -0.00000915 down 1.18169791e-08 P1 (1) solid solid solid 0.00000000e+00 1.07316447e-07 Both original halves agree 11300 RESOLVED 750/4 -3.616245 0.098468 763.001321 17.682553 -6214.680830 -0.00000885 down 1.12643147e-07 P1 (1) solid solid solid 1.76694913e-07 4.85913813e-08 Both original halves agree 11400 RESOLVED 875/1 -3.522123 0.112620 872.656723 18.572383 4318.464930 0.00000058 up 2.62139281e-05 P1 (1) liquid liquid liquid 1.13347284e-05 4.10931278e-05 Both original halves agree 23100 RESOLVED 875/2 -3.498724 0.112386 870.844757 19.094895 -2528.737910 0.00000183 up 5.87573144e-05 P1 (1) liquid liquid liquid 5.56169094e-05 6.18977194e-05 Both original halves agree 31200 RESOLVED 875/3 -3.505283 0.112589 872.417368 18.894169 1574.900461 0.00000197 up 4.07316297e-05 P1 (1) liquid liquid liquid 3.83837732e-05 4.30794862e-05 Both original halves agree 21300 RESOLVED 875/4 -3.502418 0.111659 865.212749 18.966879 -201.439645 0.00000309 up 4.88638760e-05 P1 (1) liquid liquid liquid 4.34342274e-05 5.42935246e-05 Both original halves agree 21400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/f64a9228-e7dd-4835-a5a4-bea1ffcc0863/Al/Dir_lammps/cost_table.out Collected 29 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 10 Total log files (incl. subruns) = 29 Total wall time = 3:51:20 Total seconds = 13880 Total GPU hours = 3.86 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 811.6171747927333 STD_LMP = 34.03171604640206 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 811.6171747927333 STD_LMP = 34.03171604640206 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===