LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Created triclinic box = (0.0000000 0.0000000 0.0000000) to (10.556700 9.1882700 10.260800) with tilt (-5.2093200 -0.18786000 0.066674400) 1 by 1 by 1 MPI processor grid Scanning dump file ... Reading snapshot from dump file ... triclinic box = (0.0000000 0.0000000 0.0000000) to (10.556700 9.1882700 10.260800) with tilt (-5.2093200 -0.18786000 0.066674400) 0 atoms before read 64 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 64 atoms added 64 atoms after read 64 atoms in group all Changing box ... triclinic box = (0.0000000 0.0000000 0.0000000) to (10.556700 9.1882700 10.260800) with tilt (-5.2093200 -0.18786000 0.066674400) triclinic box = (0.0000000 0.0000000 0.0000000) to (10.556700 9.1882700 10.260800) with tilt (-5.2093200 -0.18786000 0.066674400) triclinic box = (0.0000000 0.0000000 0.0000000) to (10.556700 9.1882700 10.260800) with tilt (-5.2093200 -0.18786000 0.066674400) triclinic box = (0.0000000 0.0000000 0.0000000) to (10.556700 9.1882700 10.260800) with tilt (-5.2093200 -0.18786000 0.066674400) triclinic box = (0.0000000 0.0000000 0.0000000) to (10.556700 9.1882700 10.260800) with tilt (-5.2093200 -0.18786000 0.066674400) triclinic box = (0.0000000 0.0000000 0.0000000) to (10.556700 9.1882700 10.260800) with tilt (-5.2093200 -0.18786000 0.066674400) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_444207127575_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 4.5 ghost atom cutoff = 4.5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.5 pair build: full/nsq/ghost stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.062 | 5.062 | 5.062 Mbytes v_pe_metal -107.5636 Loop time of 3.488e-06 on 1 procs for 0 steps with 64 atoms 172.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.488e-06 | | |100.00 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 336.000 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1414.00 ave 1414 max 1414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1414 Ave neighs/atom = 22.093750 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00