LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... triclinic box = (0 0 0) to (139.62742 210.6174 42.9901) with tilt (0 -0.41441704 0) 1 by 2 by 1 MPI processor grid reading atoms ... 92160 atoms read_data CPU = 1.320 seconds Changing box ... triclinic box = (0 0 0) to (139.62742 210.6174 42.9901) with tilt (0 -0.41441704 0) Generated 0 of 0 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 = 5.2435033 ghost atom cutoff = 5.2435033 binsize = 2.6217516, bins = 54 81 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 23.92 | 23.92 | 23.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -529416.89 0 -529416.89 3049.9585 10 0 -529502.26 0 -529502.26 2593.2886 Loop time of 5.12849 on 2 procs for 10 steps with 92160 atoms 47.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -529416.894525345 -529502.255832531 -529502.257988388 Force two-norm initial, final = 146.93485 11.903075 Force max component initial, final = 17.201684 0.40111326 Final line search alpha, max atom move = 1.5213183e-05 6.1022095e-06 Iterations, force evaluations = 10 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58049 | 0.5818 | 0.58311 | 0.2 | 11.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.2237 | 4.2256 | 4.2275 | 0.1 | 82.39 Output | 0.00047492 | 0.00048738 | 0.00049983 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3206 | | | 6.25 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 21256 ave 21259 max 21253 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 968248 ave 969120 max 967376 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1936496 Ave neighs/atom = 21.012326 Neighbor list builds = 0 Dangerous builds = 0 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 10 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.31 | 18.31 | 18.31 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -529502.26 0 -529502.26 2593.2886 Loop time of 2.5595e-06 on 2 procs for 0 steps with 92160 atoms 136.7% CPU use with 2 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 | | 2.559e-06 | | |100.00 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 21256.5 ave 21260 max 21253 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 968208 ave 969152 max 967264 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1936416 Ave neighs/atom = 21.011458 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:07