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 2 by 2 MPI processor grid reading atoms ... 161 atoms read_data CPU = 0.002 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) = 111 | 111.3 | 111.6 Mbytes PotEng Pxy c_ace[1][1] c_ace[1][2] 0 0 110 633.5226 Loop time of 5.06375e-06 on 4 procs for 0 steps with 161 atoms 64.2% CPU use with 4 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 | | 5.064e-06 | | |100.00 Nlocal: 40.25 ave 44 max 35 min Histogram: 1 0 0 0 1 0 0 0 1 1 Nghost: 1134.5 ave 1159 max 1117 min Histogram: 1 1 0 0 1 0 0 0 0 1 Neighs: 3557.5 ave 4115 max 3189 min Histogram: 2 0 0 0 0 1 0 0 0 1 FullNghs: 7115 ave 7755 max 6158 min Histogram: 1 0 0 0 1 0 0 0 0 2 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