LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task #info all out log units metal atom_style atomic boundary p p p atom_modify map hash read_data ace_compute_struct.data Reading data file ... orthogonal box = (0 0 0) to (12 12 12) 1 by 1 by 1 MPI processor grid reading atoms ... 161 atoms read_data CPU = 0.010 seconds mass 1 1.00 mass 2 14.00 mass 3 15.999 pair_style zero 5.7 pair_coeff * * compute ace all mliap descriptor ace H_N_O_ccs.yace model linear gradgradflag 1 fix ace all ave/time 1 1 1 c_ace[*] file desc_out.dat mode vector thermo 1 thermo_style custom pe pxy c_ace[1][1] c_ace[1][2] thermo_modify norm no run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.7 ghost atom cutoff = 7.7 binsize = 3.85, bins = 4 4 4 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) compute mliap, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 128.7 | 128.7 | 128.7 Mbytes PotEng Pxy c_ace[1][1] c_ace[1][2] 0 0 110 633.5226 Loop time of 1.931e-06 on 1 procs for 0 steps with 161 atoms 155.4% 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 | | 1.931e-06 | | |100.00 Nlocal: 161 ave 161 max 161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1754 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28460 ave 28460 max 28460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28460 Ave neighs/atom = 176.77019 Neighbor list builds = 0 Dangerous builds = 0 uncompute ace unfix ace Total wall time: 0:00:00