LAMMPS (2 Aug 2023 - Update 2) using 1 OpenMP thread(s) per MPI task # RSA Alloy dimension 3 units metal newton on boundary m m p atom_style atomic #reset_atoms id sort yes read_data data.victmodelcombined_Feb25_Masses_EditedN Reading data file ... orthogonal box = (-1.0537768 -1.0363944 -1) to (410.76822 248.94361 31.592) 16 by 9 by 2 MPI processor grid reading atoms ... 166608 atoms read_data CPU = 0.629 seconds mass 1 26.981538 # Al mass 2 63.546 # Cu mass 3 55.845 # Fe mass 4 26.981538 # Ga mass 5 24.305 # Mg mass 6 58.6934 # Ni mass 7 28.0855 # Si mass 8 26.981538 # Tl mass 9 12.011000 # Type_1 mass 10 12.011000 # Type_3 mass 11 12.011000 # Type_4 #reset_atoms id sort yes neighbor 3.0 bin neigh_modify delay 3 group boundaryw type 8 3680 atoms in group boundaryw group thermostatw type 4 3616 atoms in group thermostatw group newtonianw type 3 1 5 6 7 2 94080 atoms in group newtonianw group newtoniant type 9 57069 atoms in group newtoniant group thermostatt type 11 4014 atoms in group thermostatt group boundaryt type 10 4149 atoms in group boundaryt group allfixed union boundaryw boundaryt 7829 atoms in group allfixed group allthermo union thermostatw thermostatt 7630 atoms in group allthermo group workpiece union newtonianw thermostatw boundaryw 101376 atoms in group workpiece group tool union newtoniant thermostatt boundaryt 65232 atoms in group tool group allmobile subtract all allfixed 158779 atoms in group allmobile group toolmobile union newtoniant thermostatt 61083 atoms in group toolmobile #####Al-Si MEAM Parameters from Jelinek et al. pair_style hybrid meam meam meam morse 2.5 pair_coeff * * meam 1 meam.meamf AlS SiS MgS CuS FeS meam.AlSiMgCuFe AlS CuS FeS AlS MgS NULL SiS AlS NULL NULL NULL Reading MEAM potential file meam.AlSiMgCuFe with DATE: 2012-06-29 pair_coeff * * meam 2 library.Ni.meam Ni Ni.meam NULL NULL NULL NULL NULL Ni NULL NULL NULL NULL NULL pair_coeff * * meam 3 library.C.meam C C.meam NULL NULL NULL NULL NULL NULL NULL NULL C C C pair_coeff 6 9 morse 1.0094 1.9875 2.56 pair_coeff 6 10 morse 1.0094 1.9875 2.56 pair_coeff 6 11 morse 1.0094 1.9875 2.56 pair_coeff 2 9 morse 0.087 1.7 2.2 pair_coeff 2 10 morse 0.087 1.7 2.2 pair_coeff 2 11 morse 0.087 1.7 2.2 pair_coeff 4 9 morse 0.8092 1.8598 2.97 pair_coeff 4 10 morse 0.8092 1.8598 2.97 pair_coeff 4 11 morse 0.8092 1.8598 2.97 pair_coeff 1 9 morse 0.8092 1.8598 2.97 pair_coeff 1 10 morse 0.8092 1.8598 2.97 pair_coeff 1 11 morse 0.8092 1.8598 2.97 pair_coeff 8 9 morse 0.8092 1.8598 2.97 pair_coeff 8 10 morse 0.8092 1.8598 2.97 pair_coeff 8 11 morse 0.8092 1.8598 2.97 pair_coeff 3 9 morse 1.0057 1.9718 2.65 pair_coeff 3 10 morse 1.0057 1.9718 2.65 pair_coeff 3 11 morse 1.0057 1.9718 2.65 pair_coeff 5 9 morse 0.435 4.648 1.947 pair_coeff 5 10 morse 0.435 4.648 1.947 pair_coeff 5 11 morse 0.435 4.648 1.947 pair_coeff 7 9 morse 0.0418 2.1492 2.7380 pair_coeff 7 10 morse 0.0418 2.1492 2.7380 pair_coeff 7 11 morse 0.0418 2.1492 2.7380 pair_coeff 6 1 morse 0.3371 1.2923 3.058 pair_coeff 6 4 morse 0.3371 1.2923 3.058 pair_coeff 6 8 morse 0.3371 1.2923 3.058 pair_coeff 6 2 morse 0.1969 2.353 2.5673 pair_coeff 6 3 morse 0.4425 1.4232 2.6361 pair_coeff 6 5 morse 0.1992 1.8486 2.6583 pair_coeff 6 7 morse 0.2058 0.7926 3.8759 pair_coeff 1 1 morse 0.2703 1.1646 3.253 pair_coeff 4 4 morse 0.2703 1.1646 3.253 pair_coeff 8 8 morse 0.2703 1.1646 3.253 pair_coeff 2 2 morse 0.35279 1.40717 2.8254 pair_coeff 3 3 morse 0.4361 1.40262 2.8315 pair_coeff 5 5 morse 0.0884 3.2482 1.7630 #Mg #pair_coeff 6 6 morse 0.4205 1.4199 2.78 #Ni pair_coeff 7 7 morse 0.2703 1.1646 3.253 #Si #pair_coeff 9 9 morse 2.423 2.555 2.522 #pair_coeff 10 10 morse 2.423 2.555 2.522 #pair_coeff 11 11 morse 2.423 2.555 2.522 #pair_coeff 10 10 none #pair_coeff 9 9 none #pair_coeff 11 11 none #reset_atoms id compute new allmobile temp min_style cg minimize 1.0e-25 1.0e-25 1000 10000 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 103 63 9 12 neighbor lists, perpetual/occasional/extra = 12 0 0 (1) pair meam, perpetual, skip from (8) attributes: full, newton on pair build: skip stencil: none bin: none (2) pair meam, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton/skip stencil: none bin: none (3) pair meam, perpetual, skip from (10) attributes: full, newton on, cut 7 pair build: skip stencil: none bin: none (4) pair meam, perpetual, skip from (9) attributes: half, newton on pair build: skip stencil: none bin: none (5) pair meam, perpetual, skip from (11) attributes: full, newton on, cut 5.75 pair build: skip stencil: none bin: none (6) pair meam, perpetual, skip from (9) attributes: half, newton on pair build: skip stencil: none bin: none (7) pair morse, perpetual, skip from (12) attributes: half, newton on, cut 5.5 pair build: skip stencil: none bin: none (8) neighbor class addition, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (9) neighbor class addition, perpetual, half/full from (8) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (10) neighbor class addition, perpetual, trim from (8) attributes: full, newton on, cut 7 pair build: trim stencil: none bin: none (11) neighbor class addition, perpetual, trim from (10) attributes: full, newton on, cut 5.75 pair build: trim stencil: none bin: none (12) neighbor class addition, perpetual, trim from (9) attributes: half, newton on, cut 5.5 pair build: trim stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 25.63 | 27.49 | 38.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -697941.49 0 -697941.49 79531.291 3355257.2 132 0 -749016.4 0 -749016.4 39812.276 3360670 Loop time of 130.1 on 288 procs for 132 steps with 166608 atoms 99.5% CPU use with 288 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -697941.492312418 -749016.404237305 -749016.404237305 Force two-norm initial, final = 996.67887 226.0202 Force max component initial, final = 16.694486 5.167827 Final line search alpha, max atom move = 1.4076577e-13 7.2745316e-13 Iterations, force evaluations = 132 4097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012847 | 38.474 | 127.62 | 617.6 | 29.57 Neigh | 5.01e-06 | 0.0046286 | 0.029627 | 10.1 | 0.00 Comm | 0.0041478 | 4.8554 | 66.848 | 567.8 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 86.77 | | | 66.69 Nlocal: 578.5 ave 2417 max 0 min Histogram: 96 24 132 10 2 0 0 0 0 24 Nghost: 2227.93 ave 9648 max 0 min Histogram: 88 30 97 46 3 2 2 8 2 10 Neighs: 0 ave 0 max 0 min Histogram: 288 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 1 Dangerous builds = 0