======================================================================================================= 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: 7.3603071004169998 7.3603071004169998 0.0000000000000000 9.8137428005559997 -9.8137428005559997 0.0000000000000000 2.4534357001389999 -2.4534357001389999 -9.8137428005559997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.409 13.879 10.409 70.529 90.000 90.000 In UNIT-cell, number of atoms: 16 8 8 total: 32 Inverse Matrix is: 6.7931948107392476E-002 5.0948961080544357E-002 0.0000000000000000 6.7931948107392476E-002 -5.0948961080544357E-002 0.0000000000000000 0.0000000000000000 2.5474480540272178E-002 -0.10189792216108871 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/6ec4f300-36ed-49be-ba65-c17c1c3f2812/U16C8N8/Dir_lammps ['U', 'C', 'N'] elements: ['U', '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 = -8181.29111 Pressure trial 2: scale=0.995 Pressure = 14128.52551 Pressure trial 3: scale=0.9974999999999999 Pressure = 2807.579032 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=0.9974999999999999 Pressure = 17231.99123 Pressure trial 2: scale=1.0074999999999998 Pressure = -26647.4183 Pressure trial 3: scale=1.0025 Pressure = -6632.067516 Pressure trial 4: scale=0.9974999999999999 Pressure = 16887.32446 Pressure trial 5: scale=0.9999999999999999 Pressure = 5411.957342 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=0.9999999999999999 Pressure = 40373.136 Pressure trial 2: scale=1.0099999999999998 Pressure = 4176.84205 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=1.0099999999999998 Pressure = 22942.91565 Pressure trial 2: scale=1.0199999999999998 Pressure = -9562.425798 Pressure trial 3: scale=1.015 Pressure = 13050.36074 Pressure trial 4: scale=1.0174999999999998 Pressure = 8919.500322 Pressure trial 5: scale=1.0199999999999998 Pressure = 5332.390446 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 6630.0970047860537 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=1.0199999999999998 Pressure = 29425.5379 Pressure trial 2: scale=1.0299999999999998 Pressure = 130.622278 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 10801.126115692736 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=1.0199999999999998 Pressure = 16166.38597 Pressure trial 2: scale=1.0299999999999998 Pressure = -12627.974953 Pressure trial 3: scale=1.025 Pressure = 2221.72417 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 10437.217014131862 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=1.025 Pressure = -5433.28357 Pressure trial 2: scale=1.02 Pressure = 12993.252706 Pressure trial 3: scale=1.0225 Pressure = 8394.966424 Pressure trial 4: scale=1.025 Pressure = 10772.0871 Pressure trial 5: scale=1.0274999999999999 Pressure = -6909.137754 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=1.0274999999999999 Pressure = -5591.79548 Pressure trial 2: scale=1.0225 Pressure = -631.320879 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=1.0225 Pressure = 3330.806368 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=1.0299999999999998 Pressure = 1612.21838 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=1.0299999999999998 Pressure = 199.291707 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=1.0299999999999998 Pressure = -714.61693 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: 2598.5771235399552 109.06695483037873 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 2598.5771235399552 109.06695483037873 possibilities: current fit 0 2598.5771235399552 109.06695483037873 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 -10.641177 0.128968 1002.963904 14.985405 -3553.440234 -0.00000001 down 0.00000000e+00 Pm (6) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.997821 0.996286 0.991928 1500/1 -10.521998 0.192317 1495.618210 15.016179 13852.625445 -0.00000205 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.969892 0.962834 0.954397 2000/1 -10.423598 0.258068 2006.954185 15.228249 16228.574110 -0.00000653 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.975582 0.967524 0.949137 2400/1 -10.381384 0.310095 2411.556685 15.585220 -4276.837859 -0.00002757 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.974924 0.979311 0.964246 2400/2 -10.336817 0.306369 2382.585690 15.635890 -2116.442722 -0.00002382 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.960455 0.954871 0.936615 2400/3 -10.397009 0.299977 2332.870360 15.471028 3323.805280 -0.00001321 down 0.00000000e+00 P1 (1) solid solid solid 5.70690064e-08 0.00000000e+00 Both original halves agree 21300 RESOLVED 0.985876 0.985834 0.981983 2400/4 -10.409867 0.310874 2417.619895 15.453223 1705.409834 -0.00001459 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 0.983019 0.985344 0.978700 2800/1 -10.036155 0.358093 2784.829670 16.626163 -893.443472 0.00000703 up 3.31576155e-05 P1 (1) liquid liquid liquid 1.27713573e-05 2.79536775e-05 Both original halves agree 11100 RESOLVED 0.772914 0.743542 0.693955 2800/2 -9.912611 0.351414 2732.892650 16.995466 -87.581339 0.00001167 up 4.58362273e-05 P1 (1) liquid liquid liquid 3.25632097e-05 5.91092449e-05 Both original halves agree 21200 RESOLVED 0.492759 0.513219 0.520526 2800/3 -9.928954 0.359358 2794.671655 16.832428 1990.671180 0.00001865 up 4.51130484e-05 P1 (1) liquid liquid liquid 3.35414827e-05 5.66846141e-05 Both original halves agree 11300 RESOLVED 0.511651 0.508988 0.524646 2800/4 -9.925527 0.359901 2798.889240 16.953051 1903.682796 0.00001215 up 5.54092756e-05 P1 (1) liquid liquid liquid 4.70097361e-05 4.61900185e-05 Both original halves agree 21400 RESOLVED 0.501588 0.500936 0.509203 500/1 -10.699418 0.064261 499.745907 14.843305 -2039.313272 0.00000019 up 0.00000000e+00 Pm (6) solid solid solid 3.20829864e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.996454 0.995364 0.991451 ====================================================================================================================================================== 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/6ec4f300-36ed-49be-ba65-c17c1c3f2812/U16C8N8/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 43 Total wall time = 1:34:56 Total seconds = 5696 Total GPU hours = 1.58 ====================================