======================================================================================================= 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: 4.3814397400000002 0.0000000000000000 -10.118499790000001 9.4931187700000006 -4.1308621199999997 3.7944374399999998 -3.6512014500000003 -10.327155299999999 -1.2648124999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.026 11.026 11.026 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.3162420292430300E-002 7.8029223686747626E-002 -3.1211689474699052E-002 -1.3793796736934860E-003 -3.1725625182295970E-002 -8.4141836881366117E-002 -8.4469127992753884E-002 3.3787651197101552E-002 -1.3515060478840622E-002 In SUPER-cell, number of atoms: 117 total: 117 POSCAR_STRCT atoms = 117 Accepted radius = 11 with 117 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/22f3dcf4-293a-496e-9d91-db156ca1235a/Cu/Dir_lammps ['Cu'] elements: ['Cu'] counts: [117] solid atom IDs: 1:117 liquid atom IDs: 118:234 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 = 33404.4749 Pressure trial 2: scale=1.01 Pressure = 286.22599 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 = 59372.0063 Pressure trial 2: scale=1.02 Pressure = 30594.7574 Pressure trial 3: scale=1.03 Pressure = 3426.234013 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=1.03 Pressure = 33536.643 Pressure trial 2: scale=1.04 Pressure = 11654.8096 Pressure trial 3: scale=1.05 Pressure = -7559.497813 Pressure trial 4: scale=1.0450000000000002 Pressure = 2294.162346 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'solid': 2, '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: 1017.1957800000000 5203.6363755839657 500 1 0 1 1000 1 0 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/1, step_param=1000 Pressure trial 1: scale=1.03 Pressure = 19117.63244 Pressure trial 2: scale=1.04 Pressure = -5944.846896 Pressure trial 3: scale=1.0350000000000001 Pressure = 5041.9254 Pressure trial 4: scale=1.0375 Pressure = -975.309418 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 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': 3, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1275.4312499999999 4943.9584439788832 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/1, step_param=1000 Pressure trial 1: scale=1.0375 Pressure = 4631.74413 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 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': 3, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1274.8314000000003 4954.2139588999717 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/2, step_param=1100 Pressure trial 1: scale=1.0375 Pressure = 767.51278 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/3, step_param=1200 Pressure trial 1: scale=1.0375 Pressure = 1502.496802 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/4, step_param=1300 Pressure trial 1: scale=1.0375 Pressure = 498.87206 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1375, 1375, 4 Adaptive temp step = 100 1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/2, step_param=1100 Pressure trial 1: scale=1.0375 Pressure = 7741.687217 Pressure trial 2: scale=1.0475 Pressure = -15582.85484 Pressure trial 3: scale=1.0425000000000002 Pressure = -3153.958148 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/3, step_param=1200 Pressure trial 1: scale=1.0425000000000002 Pressure = -1877.877071 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/4, step_param=1300 Pressure trial 1: scale=1.0425000000000002 Pressure = 110.8393 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1312.0802571462568 33.608716261021982 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 0 4 4 1500 0 1 1 current fit 1 1312.0802571462568 33.608716261021982 possibilities: current fit 0 1312.0802571462568 33.608716261021982 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 -3.957868 0.128541 998.707414 12.499369 15699.775185 -0.00000807 down 1.31428532e-08 solid solid solid 0.00000000e+00 4.87674677e-08 Both original halves agree 11100 RESOLVED 1250/1 -3.900720 0.161487 1254.678705 13.002214 -1218.884504 -0.00001226 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1250/2 -3.910864 0.162317 1261.128070 12.894673 3358.682050 -0.00000657 down 1.35248033e-08 solid solid solid 0.00000000e+00 4.12171761e-08 Both original halves agree 21200 RESOLVED 1250/3 -3.916589 0.161622 1255.725560 12.759513 13146.382830 -0.00000520 down 0.00000000e+00 solid solid solid 1.37266885e-07 0.00000000e+00 Both original halves agree 11300 RESOLVED 1250/4 -3.914920 0.160380 1246.076755 12.758637 13754.536800 -0.00000504 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1375/1 -3.761568 0.178096 1383.720830 13.883926 -2801.464646 0.00000776 up 3.10680707e-05 liquid liquid liquid 3.20531678e-05 3.00829736e-05 Both original halves agree 11100 RESOLVED 1375/2 -3.755961 0.176334 1370.031675 13.936421 -3977.723885 0.00000479 up 4.12266298e-05 liquid liquid liquid 4.74482297e-05 3.50050300e-05 Both original halves agree 11200 RESOLVED 1375/3 -3.758931 0.177771 1381.199070 13.916362 -3603.548102 0.00000427 up 3.80422536e-05 liquid liquid liquid 4.93882406e-05 2.66962667e-05 Both original halves agree 11300 RESOLVED 1375/4 -3.752467 0.177862 1381.903255 13.992444 -6783.099391 0.00000390 up 3.18867823e-05 liquid liquid liquid 2.93164078e-05 3.44571567e-05 Both original halves agree 11400 RESOLVED 1500/1 -3.711977 0.190099 1476.980860 14.275012 -4976.312611 0.00000569 up 4.96051085e-05 liquid liquid liquid 4.05271396e-05 5.86830773e-05 Both original halves agree 11100 RESOLVED 500/1 -4.028435 0.064788 503.374010 12.311021 -4005.387035 0.00000054 up 1.75484669e-08 solid solid solid 2.38501165e-08 1.12468173e-08 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/22f3dcf4-293a-496e-9d91-db156ca1235a/Cu/Dir_lammps/cost_table.out Collected 33 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 11 Total log files (incl. subruns) = 33 Total wall time = 10:35:00 Total seconds = 38100 Total GPU hours = 10.58 ====================================