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 (76.83013 115.42625 22.171705) with tilt (0 -0.40074629 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13056 atoms read_data CPU = 0.052 seconds Changing box ... triclinic box = (0 0 0) to (76.83013 115.42625 22.171705) with tilt (0 -0.40074629 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 = 5.3459983 ghost atom cutoff = 5.3459983 binsize = 2.6729992, bins = 29 44 9 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -75121.401 0 -75121.401 8423.9519 10 0 -75171.051 0 -75171.051 6561.3596 Loop time of 0.0384318 on 2 procs for 10 steps with 13056 atoms 97.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -75121.4005565929 -75170.7425302888 -75171.050703019 Force two-norm initial, final = 85.487193 3.4045612 Force max component initial, final = 13.707982 0.19575545 Final line search alpha, max atom move = 0.012506368 0.0024481897 Iterations, force evaluations = 10 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027839 | 0.028469 | 0.029098 | 0.4 | 74.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068081 | 0.0075385 | 0.0082688 | 0.8 | 19.62 Output | 5.871e-05 | 6.8839e-05 | 7.8968e-05 | 0.0 | 0.18 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002356 | | | 6.13 Nlocal: 6528 ave 6656 max 6400 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6209 ave 6337 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 137208 ave 140128 max 134288 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 274416 Ave neighs/atom = 21.018382 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) = 3.856 | 3.856 | 3.856 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -75171.051 0 -75171.051 6561.3596 Loop time of 3.752e-06 on 2 procs for 0 steps with 13056 atoms 106.6% 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 | | 3.752e-06 | | |100.00 Nlocal: 6528 ave 6528 max 6528 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6210 ave 6210 max 6210 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 137116 ave 137360 max 136872 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 274232 Ave neighs/atom = 21.004289 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00