======================================================================================================= 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: -6.8440279999999998 -9.6789179999999995 7.9028000000000027 -3.4220170000000003 9.6789179999999995 9.8785059999999980 -12.547389000000001 3.2263060000000001 -5.9271059999999975 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.247 14.247 14.247 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.0993623466075496E-002 -1.1069161802867903E-002 -5.9773384989622765E-002 -5.0093266987595558E-002 4.8527825926672791E-002 1.4088722090346008E-002 3.8344656280264962E-002 4.9848053164344451E-002 -3.4510190652238468E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 14 with 132 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = 24239.6583 Pressure trial 2: scale=1.01 Pressure = 16949.1886 Pressure trial 3: scale=1.02 Pressure = 10524.94112 Pressure trial 4: scale=1.03 Pressure = 4892.78969 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=1.03 Pressure = 23856.4446 Pressure trial 2: scale=1.04 Pressure = 18869.9526 Pressure trial 3: scale=1.05 Pressure = 14890.81922 Pressure trial 4: scale=1.06 Pressure = 10694.692866 Pressure trial 5: scale=1.07 Pressure = 7458.46821 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 3497.5955700874365 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=1000 Pressure trial 1: scale=1.03 Pressure = 18053.2077 Pressure trial 2: scale=1.04 Pressure = 13112.43965 Pressure trial 3: scale=1.05 Pressure = 9349.787217 Pressure trial 4: scale=1.06 Pressure = 6085.72346 Pressure trial 5: scale=1.07 Pressure = 2964.73721 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 3484.7980216768788 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=1000 Pressure trial 1: scale=1.07 Pressure = 5813.29398 Pressure trial 2: scale=1.08 Pressure = 1934.885264 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 1, 'solid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 884.63501600000006 2792.0991009319546 500 1 0 1 750 1 0 1 875 1 0 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 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=1.08 Pressure = 4242.66527 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.08 Pressure = 3556.14429 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.08 Pressure = 3905.18578 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1000, 1000, 4 Adaptive temp step = 100 1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/2, step_param=1100 Pressure trial 1: scale=1.07 Pressure = 7534.77116 Pressure trial 2: scale=1.08 Pressure = 5475.17083 Pressure trial 3: scale=1.09 Pressure = 3385.895075 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/3, step_param=1200 Pressure trial 1: scale=1.09 Pressure = 2156.2392 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/4, step_param=1300 Pressure trial 1: scale=1.09 Pressure = 3421.35121 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 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': 4, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 937.37074828788627 34.344716063432315 500 1 0 1 750 1 0 1 875 4 0 4 1000 0 4 4 current fit 1 937.37074828788627 34.344716063432315 possibilities: current fit 0 937.37074828788627 34.344716063432315 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 -3.116631 0.127896 993.212193 33.151825 1635.857214 0.00000528 up 6.09617659e-05 P1 (1) liquid liquid liquid 5.79072345e-05 6.40162974e-05 Both original halves agree 21100 RESOLVED 1000/2 -3.113103 0.128168 995.322244 34.173818 1141.398396 0.00000426 up 7.86875492e-05 P1 (1) liquid liquid liquid 6.14131711e-05 9.59619274e-05 Both original halves agree 21200 RESOLVED 1000/3 -3.130077 0.127564 990.628218 31.280477 3289.710280 0.00000663 up 6.47801574e-05 P1 (1) liquid liquid liquid 7.03501872e-05 5.92101277e-05 Both original halves agree 11300 RESOLVED 1000/4 -3.110349 0.129838 1008.287637 34.945627 1037.332662 0.00000380 up 7.36333319e-05 P1 (1) liquid liquid liquid 5.84622306e-05 8.88044333e-05 Both original halves agree 21400 RESOLVED 500/1 -3.302838 0.064700 502.443650 25.470837 -1525.419801 0.00000017 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 750/1 -3.267999 0.097268 755.356891 26.455571 -960.154063 -0.00000427 down 1.04611329e-07 Fm-3m (225) solid solid solid 0.00000000e+00 1.57171404e-07 Both original halves agree 11100 RESOLVED 875/1 -3.228212 0.113579 882.022546 27.982692 -2798.274933 -0.00000225 down 3.20385542e-07 P-1 (2) solid solid solid 4.53839384e-07 1.86931699e-07 Both original halves agree 11100 RESOLVED 875/2 -3.210313 0.113065 878.031288 28.731135 -2272.443902 -0.00000129 down 1.12957692e-06 P1 (1) solid solid solid 6.45404817e-07 1.61374902e-06 Both original halves agree 21200 RESOLVED 875/3 -3.253117 0.113096 878.272868 26.521118 1728.276450 -0.00000396 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED 875/4 -3.249675 0.112993 877.475124 26.713413 896.422065 -0.00000427 down 4.37395284e-07 Fm-3m (225) solid solid solid 3.46183055e-07 4.74695416e-07 Both original halves agree 21400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 4, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/3b970180-7279-41f9-a690-802ba00d4553/NaCl/Dir_lammps/cost_table.out Collected 34 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 10 Total log files (incl. subruns) = 34 Total wall time = 2:02:05 Total seconds = 7325 Total GPU hours = 2.03 ====================================