======================================================================================================= 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: 5.2964237100000000 7.4902752899999996 6.1157791599999998 2.6482088399999997 -7.4902752899999996 7.6447329799999988 9.7101057799999992 -2.4967584299999999 -4.5868433999999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.025 11.025 11.025 85.588 87.796 87.796 In UNIT-cell, number of atoms: 2 1 total: 3 Inverse Matrix is: 4.0049938105068079E-002 1.4303575873186475E-002 7.7239086695644832E-002 6.4730405054343021E-002 -6.2707548972127533E-002 -1.8205462491367955E-002 4.9548879516121774E-002 6.4413543370958309E-002 -4.4593991564509598E-002 In SUPER-cell, number of atoms: 132 66 total: 198 POSCAR_STRCT atoms = 198 Accepted radius = 11 with 198 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/33c37e9f-909e-410a-bfff-d28ad2711346/Be2C/Dir_lammps ['Be', 'C'] elements: ['Be', 'C'] counts: [132, 66] solid atom IDs: 1:198 liquid atom IDs: 199:396 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 = 16543.229 Pressure trial 2: scale=1.01 Pressure = -36274.1814 Pressure trial 3: scale=1.0050000000000001 Pressure = -10083.46478 Pressure trial 4: scale=1.0000000000000002 Pressure = 16648.7723 Pressure trial 5: scale=1.0025000000000002 Pressure = 3012.527354 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 = 50284.5205 Pressure trial 2: scale=1.0125000000000002 Pressure = -8823.727111 Pressure trial 3: scale=1.0075000000000003 Pressure = 13824.75184 Pressure trial 4: scale=1.0100000000000002 Pressure = 3544.71485 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=1.0100000000000002 Pressure = 133050.206 Pressure trial 2: scale=1.0200000000000002 Pressure = 85732.342 Pressure trial 3: scale=1.0300000000000002 Pressure = 51108.2893 Pressure trial 4: scale=1.0400000000000003 Pressure = 17121.701 Pressure trial 5: scale=1.0500000000000003 Pressure = -14366.449231 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=1.0500000000000003 Pressure = 26452.886 Pressure trial 2: scale=1.0600000000000003 Pressure = 795.13269 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 6624.6789768772478 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=1.0600000000000003 Pressure = 41805.8935 Pressure trial 2: scale=1.0700000000000003 Pressure = 20319.73141 Pressure trial 3: scale=1.0800000000000003 Pressure = 1127.560758 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 10784.430200880321 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=1.0600000000000003 Pressure = 16650.1487 Pressure trial 2: scale=1.0700000000000003 Pressure = 1288.61344 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 5, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2452.1437833000000 10436.824356452911 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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=1.0700000000000003 Pressure = -3805.27163 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0700000000000003 Pressure = -3377.17661 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0700000000000003 Pressure = 2245.43645 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0800000000000003 Pressure = 1037.89395 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0800000000000003 Pressure = 4674.55997 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0800000000000003 Pressure = 4595.35721 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 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: 2598.7076361295176 109.07711174011979 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.7076361295176 109.07711174011979 possibilities: current fit 0 2598.7076361295176 109.07711174011979 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 -5.663499 0.128330 995.318975 7.035781 3260.577039 -0.00000020 down 0.00000000e+00 Fm-3m (225) solid solid solid 8.49515083e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999786 0.999158 0.997000 1500/1 -5.533406 0.195106 1513.224430 7.213073 24513.178547 -0.00001347 down 8.22964452e-08 P1 (1) solid solid solid 3.19227575e-08 1.22950467e-07 Both original halves agree 11100 RESOLVED 0.992791 0.991252 0.984656 2000/1 -5.447912 0.259164 2010.056115 7.455119 14951.368755 -0.00001527 down 7.22238177e-08 P1 (1) solid solid solid 2.20306021e-08 6.86498418e-08 Both original halves agree 21100 RESOLVED 0.989183 0.994923 0.992560 2400/1 -5.384415 0.312969 2427.365285 7.690276 2034.711217 -0.00001916 down 0.00000000e+00 P1 (1) solid solid solid 6.96907563e-08 0.00000000e+00 Both original halves agree 21100 RESOLVED 0.904140 0.984425 0.986922 2400/2 -5.400605 0.309646 2401.591310 7.572681 19109.287625 -0.00002039 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21200 RESOLVED 0.942118 0.994280 0.989302 2400/3 -5.432416 0.314433 2438.716355 7.529110 14878.968647 -0.00002199 down 1.30063530e-07 Fm-3m (225) solid solid solid 1.62545244e-07 0.00000000e+00 Both original halves agree 21300 RESOLVED 0.940999 0.996829 0.994201 2400/4 -5.372219 0.308270 2390.920250 7.718816 1426.590303 -0.00001799 down 0.00000000e+00 P1 (1) solid solid solid 1.24478064e-07 0.00000000e+00 Both original halves agree 21400 RESOLVED 0.871705 0.985101 0.983661 2800/1 -4.818589 0.360050 2792.522230 9.219886 26995.960800 0.00002177 up 1.65468343e-04 P1 (1) liquid liquid liquid 1.97241873e-04 1.33694814e-04 Both original halves agree 11100 RESOLVED 0.601541 0.593041 0.595315 2800/2 -4.847938 0.360768 2798.089910 9.111562 33580.278350 0.00002557 up 1.15677042e-04 P1 (1) liquid liquid liquid 1.34713134e-04 9.66409500e-05 Both original halves agree 11200 RESOLVED 0.597783 0.607969 0.604004 2800/3 -4.809929 0.358713 2782.147820 9.267550 21918.969510 0.00001692 up 1.12196740e-04 P1 (1) liquid liquid liquid 1.12293199e-04 1.12100282e-04 Both original halves agree 11300 RESOLVED 0.592733 0.595304 0.598627 2800/4 -4.829729 0.355722 2758.954080 9.121638 34051.666100 0.00002790 up 1.01744929e-04 P1 (1) liquid liquid liquid 8.59328649e-05 1.17556994e-04 Both original halves agree 11400 RESOLVED 0.614223 0.598649 0.607336 500/1 -5.733387 0.064700 501.807240 6.908308 -793.060966 0.00000004 up 9.32695005e-09 Fm-3m (225) solid solid solid 1.71174253e-08 1.53647475e-09 Both original halves agree 11100 RESOLVED 0.999963 0.999856 0.999464 ====================================================================================================================================================== 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/33c37e9f-909e-410a-bfff-d28ad2711346/Be2C/Dir_lammps/cost_table.out Collected 39 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 39 Total wall time = 3:53:01 Total seconds = 13981 Total GPU hours = 3.88 ====================================