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 (144.03967 217.27295 44.348595) with tilt (0 -0.4275127 0) 1 by 2 by 1 MPI processor grid reading atoms ... 92160 atoms read_data CPU = 1.309 seconds Changing box ... triclinic box = (0 0 0) to (144.03967 217.27295 44.348595) with tilt (0 -0.4275127 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 = 5.3459986 ghost atom cutoff = 5.3459986 binsize = 2.6729993, bins = 55 82 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 | 24.11 | 24.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -531258.05 0 -531258.05 2787.8373 10 0 -531344.9 0 -531344.9 2362.7706 Loop time of 0.783644 on 2 procs for 10 steps with 92160 atoms 95.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -531258.053874971 -531344.901698151 -531344.902047148 Force two-norm initial, final = 142.92926 12.996592 Force max component initial, final = 16.732749 0.73854556 Final line search alpha, max atom move = 2.0658005e-06 1.5256878e-06 Iterations, force evaluations = 10 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63881 | 0.65448 | 0.67015 | 1.9 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062865 | 0.07833 | 0.093794 | 5.5 | 10.00 Output | 0.00072113 | 0.0007379 | 0.00075466 | 0.0 | 0.09 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0501 | | | 6.39 Nlocal: 46080 ave 47040 max 45120 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 21083 ave 22044 max 20122 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 967904 ave 987136 max 948672 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1935808 Ave neighs/atom = 21.004861 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) = 18.3 | 18.49 | 18.68 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -531344.9 0 -531344.9 2362.7706 Loop time of 4.789e-06 on 2 procs for 0 steps with 92160 atoms 125.3% 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 | | 4.789e-06 | | |100.00 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 21083.5 ave 21085 max 21082 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 967800 ave 968720 max 966880 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1935600 Ave neighs/atom = 21.002604 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:05