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 (239.89305 359.60959 72.018795) with tilt (0 -0.41654915 0) 2 by 2 by 1 MPI processor grid reading atoms ... 413400 atoms read_data CPU = 1.561 seconds Changing box ... triclinic box = (0 0 0) to (239.89305 359.60959 72.018795) with tilt (0 -0.41654915 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 = 5.3436857 ghost atom cutoff = 5.3436857 binsize = 2.6718429, bins = 90 135 27 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) = 44.26 | 44.53 | 44.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2384423.2 0 -2384423.2 1102.7443 10 0 -2384540.1 0 -2384540.1 969.832 Loop time of 2.186 on 4 procs for 10 steps with 413400 atoms 92.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2384423.16176128 -2384540.14760667 -2384540.14761024 Force two-norm initial, final = 173.7906 19.330208 Force max component initial, final = 15.255667 0.62442897 Final line search alpha, max atom move = 9.545463e-09 5.9604636e-09 Iterations, force evaluations = 10 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5974 | 1.6168 | 1.6472 | 1.4 | 73.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43969 | 0.4637 | 0.48973 | 2.6 | 21.21 Output | 0.0011856 | 0.0011922 | 0.0012089 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1043 | | | 4.77 Nlocal: 103350 ave 104122 max 102597 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 32221.8 ave 32961 max 31462 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 2.17053e+06 ave 2.19023e+06 max 2.15126e+06 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 8682128 Ave neighs/atom = 21.001761 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) = 34.47 | 34.5 | 34.53 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -2384540.1 0 -2384540.1 969.832 Loop time of 6.06125e-06 on 4 procs for 0 steps with 413400 atoms 123.7% 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 | | 6.061e-06 | | |100.00 Nlocal: 103350 ave 104208 max 102492 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 32221.5 ave 33068 max 31376 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 2.17047e+06 ave 2.19203e+06 max 2.1464e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 8681868 Ave neighs/atom = 21.001132 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:04