======================================================================================================= 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: 7.2263982401640003 7.2263982401640003 0.0000000000000000 9.6351976535540000 -9.6351976535540000 0.0000000000000000 2.4087994133880000 -2.4087994133880000 -9.6351976535540000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.220 13.626 10.220 70.529 90.000 90.000 In UNIT-cell, number of atoms: 16 8 8 total: 32 Inverse Matrix is: 6.9190761895880873E-002 5.1893071421899896E-002 0.0000000000000000 6.9190761895880873E-002 -5.1893071421899896E-002 0.0000000000000000 0.0000000000000000 2.5946535710944560E-002 -0.10378614284379979 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/c85b9e17-caa6-4010-8b08-af804e11d32b/Er16C8N8/Dir_lammps ['Er', 'C', 'N'] elements: ['Er', '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 = 38003.226 Pressure trial 2: scale=1.01 Pressure = 2591.475432 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=1.01 Pressure = 31024.0486 Pressure trial 2: scale=1.02 Pressure = -3925.9433 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=1.02 Pressure = 29620.14789 Pressure trial 2: scale=1.03 Pressure = 7110.01701 Pressure trial 3: scale=1.04 Pressure = -17935.36363 Pressure trial 4: scale=1.0350000000000001 Pressure = -6174.0336 Pressure trial 5: scale=1.0300000000000002 Pressure = -639.224154 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=1.0300000000000002 Pressure = 36536.51639 Pressure trial 2: scale=1.0400000000000003 Pressure = 21562.02198 Pressure trial 3: scale=1.0500000000000003 Pressure = 5444.68206 Pressure trial 4: scale=1.0600000000000003 Pressure = -13898.655614 Pressure trial 5: scale=1.0550000000000004 Pressure = -7035.48892 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 6608.7702672055320 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=1.0550000000000004 Pressure = 15120.10167 Pressure trial 2: scale=1.0650000000000004 Pressure = 8013.96204 Pressure trial 3: scale=1.0750000000000004 Pressure = -11206.509704 Pressure trial 4: scale=1.0700000000000005 Pressure = -1247.01269 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 9738.5558311807054 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=1.0700000000000005 Pressure = 13773.49808 Pressure trial 2: scale=1.0800000000000005 Pressure = 7156.40181 Pressure trial 3: scale=1.0900000000000005 Pressure = -269.485389 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 14297.120187069904 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=1.0700000000000005 Pressure = 15113.2474 Pressure trial 2: scale=1.0800000000000005 Pressure = -2072.040749 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 14403.851503202510 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=1.0700000000000005 Pressure = -4266.304086 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=1.0700000000000005 Pressure = -406.20559 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=1.0700000000000005 Pressure = 4624.93093 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=1.0800000000000005 Pressure = -1070.850772 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=1.0800000000000005 Pressure = -11940.769495 Pressure trial 2: scale=1.0750000000000006 Pressure = 6251.59269 Pressure trial 3: scale=1.0775000000000006 Pressure = 5812.4766 Pressure trial 4: scale=1.0800000000000005 Pressure = 2336.71921 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=1.0800000000000005 Pressure = 561.89626 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: 2997.5655384458009 106.77084248575214 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 2997.5655384458009 106.77084248575214 possibilities: current fit 0 2997.5655384458009 106.77084248575214 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 -7.480119 0.128324 997.957647 15.903804 -2597.198280 0.00000120 up 1.23954613e-08 P1 (1) solid solid solid 7.44343800e-09 8.81680239e-09 Both original halves agree 11100 RESOLVED 0.964312 0.962018 0.954816 1500/1 -7.399358 0.194265 1510.768915 16.494514 -262.626878 -0.00000069 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.927325 0.923059 0.917448 2000/1 -7.312408 0.253984 1975.191070 16.493196 16763.206215 -0.00000762 down 3.25725375e-08 P1 (1) solid solid solid 0.00000000e+00 2.58967498e-07 Both original halves agree 11100 RESOLVED 0.914424 0.911484 0.903160 2800/1 -7.166215 0.359684 2797.207845 17.697911 -5437.365823 -0.00000954 down 0.00000000e+00 P1 (1) solid solid solid 7.04364293e-08 0.00000000e+00 Both original halves agree 21100 RESOLVED 0.837829 0.869580 0.866735 2800/2 -7.178893 0.363402 2826.121420 17.606796 2414.938342 -0.00001087 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 9.12718049e-08 Both original halves agree 21200 RESOLVED 0.857418 0.861863 0.867335 2800/3 -7.099106 0.363826 2829.417480 18.413898 -9075.773192 -0.00000350 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED 0.707538 0.749698 0.771775 2800/4 -7.129212 0.358753 2789.963870 18.170296 -15184.050505 -0.00001756 down 0.00000000e+00 P1 (1) solid solid solid 4.06902579e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED 0.813729 0.842600 0.823725 3200/1 -6.821605 0.407751 3171.017315 20.269366 8466.673949 -0.00000242 down 5.49490983e-05 P1 (1) liquid liquid liquid 5.60715968e-05 4.34588759e-05 Both original halves agree 11100 RESOLVED 0.422141 0.425696 0.426605 3200/2 -6.790990 0.405863 3156.329095 19.821002 15662.692635 0.00001335 up 5.89041587e-05 P1 (1) liquid liquid liquid 7.04149342e-05 3.84095411e-05 Both original halves agree 11200 RESOLVED 0.409685 0.410537 0.404996 3200/3 -6.772113 0.409411 3183.926580 21.264995 5206.311037 0.00000810 up 6.57207513e-05 P1 (1) liquid liquid liquid 6.96537895e-05 6.17877131e-05 Both original halves agree 21300 RESOLVED 0.389913 0.411260 0.418908 3200/4 -6.774850 0.410632 3193.415925 21.050889 5345.565589 0.00001008 up 4.56551806e-05 P1 (1) liquid liquid liquid 5.29666335e-05 3.83437278e-05 Both original halves agree 21400 RESOLVED 0.405680 0.405702 0.421010 3600/1 -6.713944 0.461648 3590.164415 20.674138 15980.775800 0.00000808 up 6.79474827e-05 P1 (1) liquid liquid liquid 3.42106824e-05 1.01684283e-04 Both original halves agree 11100 RESOLVED 0.416367 0.427654 0.433363 500/1 -7.553463 0.064835 504.210865 15.556421 -2321.153011 0.00000008 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.981962 0.980899 0.978944 ====================================================================================================================================================== 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/c85b9e17-caa6-4010-8b08-af804e11d32b/Er16C8N8/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 45 Total wall time = 1:47:07 Total seconds = 6427 Total GPU hours = 1.79 ====================================