LAMMPS (23 Jun 2022 - Update 1) using 1 OpenMP thread(s) per MPI task units real atom_style charge boundary p p f lattice bcc 3.51 Lattice spacing in x,y,z = 3.51 3.51 3.51 read_data Li111-25x24x80-rg.lmp Reading data file ... orthogonal box = (0 0 0) to (25.788 24.815 80) 1 by 1 by 1 MPI processor grid reading atoms ... 570 atoms read_data CPU = 0.023 seconds #mass 1 6.94 # Li pair_style reaxff NULL checkqeq no pair_coeff * * ffield.reax Li WARNING: Van der Waals parameters for element O indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251) WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251) WARNING: Van der Waals parameters for element AL indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251) WARNING: Van der Waals parameters for element LI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251) WARNING: Van der Waals parameters for element B indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251) neighbor 2 bin neigh_modify every 1 delay 0 check yes min_style cg minimize 1e-8 1e-8 10000 10000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - pair reaxff command: @Article{Aktulga12, author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, journal = {Parallel Computing}, year = 2012, volume = 38, pages = {245--259} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 5 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 54.58 | 54.58 | 54.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20690.672 0 -20690.672 537.51945 3 0 -20694.04 0 -20694.04 490.50028 Loop time of 5.62878 on 1 procs for 3 steps with 570 atoms 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -20690.6724539398 -20694.0399031161 -20694.0399031161 Force two-norm initial, final = 10.511993 2.9374185 Force max component initial, final = 1.0725352 0.23774746 Final line search alpha, max atom move = 7.7495228e-10 1.8424294e-10 Iterations, force evaluations = 3 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6266 | 5.6266 | 5.6266 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090129 | 0.00090129 | 0.00090129 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001324 | | | 0.02 Nlocal: 570 ave 570 max 570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96068 ave 96068 max 96068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96068 Ave neighs/atom = 168.54035 Neighbor list builds = 0 Dangerous builds = 0