======================================================================================================= 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 8.1516319999999993 -8.1516319999999993 0.0000000000000000 8.1516319999999993 8.1516319999999993 12.227447999999999 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.528 11.528 12.227 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 6 total: 7 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.1783214289686629E-002 6.1337410717264965E-002 6.1337410717264965E-002 -0.0000000000000000 -6.1337410717264965E-002 6.1337410717264965E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 144 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/ed574b7d-3caf-4935-a34d-f2ee2f317a2f/LuB6/Dir_lammps ['Lu', 'B'] elements: ['Lu', 'B'] counts: [24, 144] solid atom IDs: 1:168 liquid atom IDs: 169:336 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 = 11849.81238 Pressure trial 2: scale=1.01 Pressure = -31377.6261 Pressure trial 3: scale=1.0050000000000001 Pressure = -9843.06894 Pressure trial 4: scale=1.0000000000000002 Pressure = 11374.12208 Pressure trial 5: scale=1.0025000000000002 Pressure = -896.600074 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=1.0025000000000002 Pressure = 7429.393006 Pressure trial 2: scale=1.0125000000000002 Pressure = -18455.15 Pressure trial 3: scale=1.0075000000000003 Pressure = -6274.515295 Pressure trial 4: scale=1.0025000000000004 Pressure = 5239.13291 Pressure trial 5: scale=1.0050000000000003 Pressure = 5238.47356 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=1.0050000000000003 Pressure = 28654.4319 Pressure trial 2: scale=1.0150000000000003 Pressure = -5719.621506 Pressure trial 3: scale=1.0100000000000005 Pressure = 13826.64274 Pressure trial 4: scale=1.0125000000000004 Pressure = 6283.882323 Pressure trial 5: scale=1.0150000000000003 Pressure = -9904.166346 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=1.0150000000000003 Pressure = 12299.45586 Pressure trial 2: scale=1.0250000000000004 Pressure = -10584.062825 Pressure trial 3: scale=1.0200000000000005 Pressure = 3125.601993 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.6465572709149 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 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0200000000000005 Pressure = 32665.11939 Pressure trial 2: scale=1.0300000000000005 Pressure = 6058.24539 Pressure trial 3: scale=1.0400000000000005 Pressure = -12200.82105 Pressure trial 4: scale=1.0350000000000006 Pressure = -6234.202092 Pressure trial 5: scale=1.0300000000000007 Pressure = 4358.48895 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. 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 FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2050.4090095999995 10806.447751004949 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 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0200000000000005 Pressure = 13287.785144 Pressure trial 2: scale=1.0300000000000005 Pressure = -4961.55877 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 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': 4, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2049.8939384000000 10872.774881285315 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 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0200000000000005 Pressure = 6881.023423 Pressure trial 2: scale=1.0300000000000005 Pressure = -22090.40167 Pressure trial 3: scale=1.0250000000000006 Pressure = -1575.677593 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0250000000000006 Pressure = -7858.47562 Pressure trial 2: scale=1.0200000000000007 Pressure = 8387.014576 Pressure trial 3: scale=1.0225000000000006 Pressure = 3575.977081 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0225000000000006 Pressure = -5987.436925 Pressure trial 2: scale=1.0175000000000007 Pressure = 3135.157509 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0300000000000005 Pressure = -5816.947219 Pressure trial 2: scale=1.0250000000000006 Pressure = 7572.3991 Pressure trial 3: scale=1.0275000000000005 Pressure = 1553.50814 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0275000000000005 Pressure = -8118.65493 Pressure trial 2: scale=1.0225000000000006 Pressure = 8829.345668 Pressure trial 3: scale=1.0250000000000006 Pressure = 4226.46414 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0250000000000006 Pressure = 1404.028696 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 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': 7, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2197.3754577641607 107.62801284933757 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 2197.3754577641607 107.62801284933757 possibilities: current fit 0 2197.3754577641607 107.62801284933757 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 -6.454599 0.129878 1007.780549 9.852376 4983.053835 -0.00000148 down 1.04754314e-08 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.943962 0.939898 0.937556 1500/1 -6.366705 0.194741 1511.077995 9.916136 9253.295690 -0.00000695 down 5.09437545e-07 P1 (1) solid solid solid 2.39101079e-08 9.94964982e-07 Both original halves agree 11100 RESOLVED 0.939798 0.937036 0.933397 2000/1 -6.362371 0.258706 2007.408880 10.289213 2447.522246 -0.00000973 down 0.00000000e+00 P1 (1) solid solid solid 3.77484633e-08 0.00000000e+00 Both original halves agree 21100 RESOLVED 0.968830 0.980790 0.978476 2000/2 -6.316132 0.252482 1959.113160 10.196928 5444.816542 -0.00002125 down 3.80574075e-07 P1 (1) solid solid solid 0.00000000e+00 1.16660003e-06 Both original halves agree 11200 RESOLVED 0.942614 0.962190 0.958065 2000/3 -6.385965 0.258728 2007.579525 10.398092 -937.778554 -0.00000885 down 6.38973493e-07 Pm (6) solid solid solid 6.69348790e-08 6.28396592e-07 Both original halves agree 21300 RESOLVED 0.988620 0.993384 0.992498 2000/4 -6.380241 0.256483 1990.164240 10.440634 -2450.452889 -0.00000699 down 3.59987888e-07 P1 (1) solid solid solid 2.91418051e-08 6.90833970e-07 Both original halves agree 31400 RESOLVED 0.987220 0.994896 0.992696 2400/1 -5.902431 0.310855 2412.060130 10.855051 2248.270183 0.00000418 up 4.45074287e-05 P1 (1) liquid liquid liquid 4.63958742e-05 4.26189832e-05 Both original halves agree 51100 RESOLVED 0.793214 0.797866 0.792123 2400/2 -6.009200 0.307090 2382.846755 10.625982 1794.855895 0.00000255 up 2.08324279e-05 P1 (1) liquid liquid liquid 1.18024237e-05 2.98624321e-05 Both original halves agree 31200 RESOLVED 0.827793 0.829202 0.840747 2400/3 -5.902617 0.309269 2399.750040 10.765937 -3212.023647 0.00000488 up 2.79704996e-05 P1 (1) liquid liquid liquid 2.80959800e-05 2.78450192e-05 Both original halves agree 41300 RESOLVED 0.796827 0.789616 0.798843 2400/4 -5.907400 0.309478 2401.369540 10.873049 -2065.122725 0.00000894 up 6.36765569e-05 P1 (1) liquid liquid liquid 7.25730818e-05 5.47800321e-05 Both original halves agree 31400 RESOLVED 0.785989 0.784813 0.790711 2800/1 -5.823615 0.360484 2797.152640 11.081328 3188.016080 0.00000837 up 6.70023551e-05 P1 (1) liquid liquid liquid 7.11460214e-05 6.28586888e-05 Both original halves agree 11100 RESOLVED 0.783995 0.782872 0.784169 500/1 -6.611802 0.064248 498.526193 9.861645 -69.912898 0.00000005 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.998858 0.998185 0.997027 ====================================================================================================================================================== Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/ed574b7d-3caf-4935-a34d-f2ee2f317a2f/LuB6/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 52 Total wall time = 3:49:47 Total seconds = 13787 Total GPU hours = 3.83 ====================================