======================================================================================================= 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 -10.569342870000000 0.0000000000000000 10.569345869999999 0.0000000000000000 10.568803800000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.569 10.569 10.569 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 3 total: 4 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.4618087242758733E-002 0.0000000000000000 9.4613234565291054E-002 -0.0000000000000000 -9.4613261420291125E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 27 81 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/704b67d4-1264-4c90-919c-a827463d40d3/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [27, 81] solid atom IDs: 1:108 liquid atom IDs: 109:216 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=1000 Pressure trial 1: scale=1.0 Pressure = 2702.398425 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=1000 Pressure trial 1: scale=1.0 Pressure = 43451.143 Pressure trial 2: scale=1.01 Pressure = -4542.96751 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.01 Pressure = 60774.7345 Pressure trial 2: scale=1.02 Pressure = 14063.048007 Pressure trial 3: scale=1.03 Pressure = -19181.5302 Pressure trial 4: scale=1.0250000000000001 Pressure = -6874.425648 Pressure trial 5: scale=1.0200000000000002 Pressure = 18405.29626 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0200000000000002 Pressure = 58142.4501 Pressure trial 2: scale=1.0300000000000002 Pressure = 12194.74742 Pressure trial 3: scale=1.0400000000000003 Pressure = -16238.54592 Pressure trial 4: scale=1.0350000000000004 Pressure = -9002.54627 Pressure trial 5: scale=1.0300000000000005 Pressure = 16995.36007 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 3, 'liquid': 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: 1514.7393730000001 7258.7554651995069 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/1, step_param=1000 Pressure trial 1: scale=1.0300000000000005 Pressure = -4815.03416 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1771.8571099999999 6978.3830481897476 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/1, step_param=1000 Pressure trial 1: scale=1.0300000000000005 Pressure = 9377.28622 Pressure trial 2: scale=1.0400000000000005 Pressure = -29564.9882 Pressure trial 3: scale=1.0350000000000006 Pressure = -7441.42316 Pressure trial 4: scale=1.0300000000000007 Pressure = 9705.04103 Pressure trial 5: scale=1.0325000000000006 Pressure = -1145.97128 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1919.1443015000000 6705.0885998852236 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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/2, step_param=1100 Pressure trial 1: scale=1.0325000000000006 Pressure = 7598.984835 Pressure trial 2: scale=1.0425000000000006 Pressure = -23337.3315 Pressure trial 3: scale=1.0375000000000008 Pressure = -16740.80033 Pressure trial 4: scale=1.0325000000000009 Pressure = 1454.077915 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/3, step_param=1200 Pressure trial 1: scale=1.0325000000000009 Pressure = 3900.829886 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/4, step_param=1300 Pressure trial 1: scale=1.0325000000000009 Pressure = 4973.814279 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2000, 2000, 4 Adaptive temp step = 100 2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0300000000000005 Pressure = 15914.17777 Pressure trial 2: scale=1.0400000000000005 Pressure = -11681.72622 Pressure trial 3: scale=1.0350000000000006 Pressure = 8284.86885 Pressure trial 4: scale=1.0375000000000005 Pressure = -11898.484469 Pressure trial 5: scale=1.0362500000000006 Pressure = -4308.282215 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0362500000000006 Pressure = 4416.98506 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0362500000000006 Pressure = 1288.67508 Production: at most 8 blocks of 10000 steps, including the first === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/704b67d4-1264-4c90-919c-a827463d40d3/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [27, 81] solid atom IDs: 1:108 liquid atom IDs: 109:216 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 3/1 usable completed; 3 genuinely resolved; no replacement attempts Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 3} 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: 1943.7215665041906 53.051464299343699 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 0 3 3 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0362500000000006 Pressure = -2693.468043 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2000, 2000, 4 Adaptive temp step = 100 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1937.4533373574238 33.566146048767898 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 1937.4533373574238 33.566146048767898 possibilities: current fit 0 1937.4533373574238 33.566146048767898 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 maise_half maise_quarter maise_eighth 1000/1 -5.973457 0.129309 1005.028418 11.469209 -2965.615403 0.00000070 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED N/A N/A N/A 1500/1 -5.901232 0.195237 1517.442815 11.496282 20587.179450 -0.00000511 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 5.71434315e-08 Both original halves agree 11100 RESOLVED N/A N/A N/A 1750/1 -5.848327 0.225787 1754.892240 11.633977 22705.934700 -0.00000767 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 3.35142781e-08 Both original halves agree 11100 RESOLVED N/A N/A N/A 1875/1 -5.819977 0.243640 1893.647410 11.758492 16137.382670 -0.00000802 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED N/A N/A N/A 1875/2 -5.817094 0.241345 1875.808090 11.747372 18746.841240 -0.00000766 down 0.00000000e+00 P1 (1) solid solid solid 5.15801717e-09 0.00000000e+00 Both original halves agree 11200 RESOLVED N/A N/A N/A 1875/3 -5.807117 0.245252 1906.176610 11.928791 -599.533054 -0.00001960 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED N/A N/A N/A 1875/4 -5.754135 0.248932 1934.776815 12.194400 -12910.300595 -0.00000929 down 6.57340989e-07 P1 (1) solid solid solid 0.00000000e+00 1.31065180e-06 Both original halves agree 11400 RESOLVED N/A N/A N/A 2000/1 -5.575491 0.256845 1996.279835 12.685305 -719.612962 0.00000507 up 3.17149676e-05 P1 (1) liquid liquid liquid 3.07803773e-05 3.26495580e-05 Both original halves agree 31100 RESOLVED N/A N/A N/A 2000/2 -5.586842 0.257119 1998.407415 12.588180 6040.571506 0.00000483 up 2.60680178e-05 P1 (1) liquid liquid liquid 1.80800995e-05 3.40559360e-05 Both original halves agree 21200 RESOLVED N/A N/A N/A 2000/3 -5.593990 0.255775 1987.966745 12.506420 14538.293025 0.00001559 up 3.63170239e-05 P1 (1) liquid liquid liquid 3.77960801e-05 3.13868206e-05 Both original halves agree 11300 RESOLVED N/A N/A N/A 2000/4 -5.573440 0.257373 2000.386000 12.738000 -4162.200410 0.00000361 up 4.50956408e-05 liquid liquid liquid 5.36702500e-05 3.62585769e-05 Both original halves agree 31400 RESOLVED N/A N/A N/A 500/1 -6.070102 0.065250 507.146180 11.154989 -1064.396690 -0.00000042 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED N/A N/A N/A ====================================================================================================================================================== Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/704b67d4-1264-4c90-919c-a827463d40d3/AlNi3/Dir_lammps/cost_table.out Collected 44 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 44 Total wall time = 8:13:55 Total seconds = 29635 Total GPU hours = 8.23 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 1937.4533373574238 STD_LMP = 33.5661460487679 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 = 1937.4533373574238 STD_LMP = 33.5661460487679 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 ===