======================================================================================================= 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: -7.8998037987150003 -7.8998037987150003 0.0000000000000000 -2.6332679329049999 2.6332679329049999 10.533071731622000 -10.533071731622000 10.533071731622000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.172 11.172 14.896 70.529 90.000 90.000 In UNIT-cell, number of atoms: 16 8 8 total: 32 Inverse Matrix is: -6.3292711153323966E-002 0.0000000000000000 -4.7469533364983968E-002 -6.3292711153323966E-002 0.0000000000000000 4.7469533364983968E-002 0.0000000000000000 9.4939066729967936E-002 -2.3734766682487477E-002 In SUPER-cell, number of atoms: 48 24 24 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/3e62574e-e257-40e4-9c89-5d9762e6c0ba/Th16C8N8/Dir_lammps ['Th', 'C', 'N'] elements: ['Th', 'C', 'N'] counts: [48, 24, 24] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -1202.20477 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 = 9548.17409 Pressure trial 2: scale=1.01 Pressure = -26575.8331 Pressure trial 3: scale=1.0050000000000001 Pressure = -8553.75929 Pressure trial 4: scale=1.0000000000000002 Pressure = 9366.57253 Pressure trial 5: scale=1.0025000000000002 Pressure = 89.487674 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=1.0025000000000002 Pressure = 41779.9167 Pressure trial 2: scale=1.0125000000000002 Pressure = 2072.019093 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=1.0125000000000002 Pressure = 46353.6312 Pressure trial 2: scale=1.0225000000000002 Pressure = 20074.07694 Pressure trial 3: scale=1.0325000000000002 Pressure = -5476.18116 Pressure trial 4: scale=1.0275000000000003 Pressure = 6975.04976 Pressure trial 5: scale=1.0300000000000002 Pressure = -1466.71836 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 6617.9452623879488 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=1.0300000000000002 Pressure = 19540.67287 Pressure trial 2: scale=1.0400000000000003 Pressure = 11931.54069 Pressure trial 3: scale=1.0500000000000003 Pressure = 2095.31951 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 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': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9757.9002160380132 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0500000000000003 Pressure = 6369.99577 Pressure trial 2: scale=1.0600000000000003 Pressure = 534.25383 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD. 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 FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2891.4451080000003 14275.821159471761 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0500000000000003 Pressure = -2600.16481 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2889.2136659999996 14391.541632181088 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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=1.0500000000000003 Pressure = -3191.34511 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0500000000000003 Pressure = -14277.159142 Pressure trial 2: scale=1.0450000000000004 Pressure = 7440.33718 Pressure trial 3: scale=1.0475000000000003 Pressure = 1736.069587 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0475000000000003 Pressure = 1573.573018 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0500000000000003 Pressure = 4433.796668 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0500000000000003 Pressure = -4497.5669 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0500000000000003 Pressure = 18533.33133 Pressure trial 2: scale=1.0600000000000003 Pressure = -10302.290831 Pressure trial 3: scale=1.0550000000000004 Pressure = -4167.71952 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2997.1970458639175 106.44311155990569 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.1970458639175 106.44311155990569 possibilities: current fit 0 2997.1970458639175 106.44311155990569 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 -8.913859 0.128511 999.406090 18.771065 -142.503163 0.00000027 up 0.00000000e+00 Pm (6) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.995999 0.993389 0.988361 1500/1 -8.815628 0.192371 1496.041420 19.052815 3894.599595 -0.00000083 down 8.17781392e-08 P1 (1) solid solid solid 5.76520085e-08 1.05904270e-07 Both original halves agree 11100 RESOLVED 0.979532 0.974683 0.958676 2000/1 -8.691209 0.256806 1997.140390 19.363097 18017.132450 -0.00000467 down 3.60304951e-08 P1 (1) solid solid solid 0.00000000e+00 7.53318371e-08 Both original halves agree 11100 RESOLVED 0.895438 0.865126 0.845324 2800/1 -8.509313 0.364732 2836.460810 20.753719 -9867.853560 -0.00002001 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.929974 0.938402 0.913337 2800/2 -8.516408 0.364933 2838.027630 20.575685 -4546.085886 -0.00002053 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.942571 0.941201 0.915596 2800/3 -8.427493 0.356891 2775.483565 21.533948 -16767.025690 -0.00000953 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 0.845279 0.884531 0.851061 2800/4 -8.502845 0.359681 2797.180665 20.441737 4521.789186 -0.00001024 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 0.911762 0.928104 0.905746 3200/1 -8.151567 0.408692 3178.330805 22.962489 14532.450688 0.00001280 up 6.19748017e-05 P1 (1) liquid liquid liquid 5.29554301e-05 7.09941732e-05 Both original halves agree 11100 RESOLVED 0.434227 0.461063 0.466114 3200/2 -8.151206 0.408488 3176.749505 22.861964 13361.888844 0.00002162 up 4.52703030e-05 P1 (1) liquid liquid liquid 2.50228329e-05 6.55177731e-05 Both original halves agree 11200 RESOLVED 0.431824 0.483779 0.469152 3200/3 -8.136825 0.411382 3199.250075 23.214205 10956.125433 0.00001186 up 5.82499841e-05 P1 (1) liquid liquid liquid 6.22066183e-05 5.42933500e-05 Both original halves agree 11300 RESOLVED 0.419838 0.460852 0.458140 3200/4 -8.150636 0.410418 3191.752310 23.170383 6992.963910 0.00000962 up 4.40736832e-05 P1 (1) liquid liquid liquid 4.77880146e-05 4.03593518e-05 Both original halves agree 11400 RESOLVED 0.409365 0.442612 0.491217 3600/1 -8.079543 0.457932 3561.265090 24.008751 10196.587260 0.00000909 up 8.24254869e-05 P1 (1) liquid liquid liquid 9.15784687e-05 7.32725050e-05 Both original halves agree 11100 RESOLVED 0.404184 0.456411 0.450502 500/1 -8.976673 0.064259 499.734540 18.549719 1127.309392 0.00000007 up 0.00000000e+00 Pm (6) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.996325 0.996067 0.994681 ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/3e62574e-e257-40e4-9c89-5d9762e6c0ba/Th16C8N8/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 42 Total wall time = 1:29:33 Total seconds = 5373 Total GPU hours = 1.49 ====================================