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 (65.170321 98.726887 21.491459) with tilt (0 -0.44394409 0) 1 by 2 by 1 MPI processor grid reading atoms ... 10080 atoms read_data CPU = 0.039 seconds Changing box ... triclinic box = (0 0 0) to (65.170321 98.726887 21.491459) with tilt (0 -0.44394409 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 = 5.2435026 ghost atom cutoff = 5.2435026 binsize = 2.6217513, bins = 26 38 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) = 4.903 | 4.903 | 4.903 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -57753.229 0 -57753.229 11706.547 10 0 -57774.817 0 -57774.817 10594.526 Loop time of 0.135044 on 2 procs for 10 steps with 10080 atoms 95.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -57753.2293732568 -57774.8173688656 -57774.8173949673 Force two-norm initial, final = 94.257035 39.290338 Force max component initial, final = 14.906023 5.6401226 Final line search alpha, max atom move = 1.6908718e-08 9.5367242e-08 Iterations, force evaluations = 10 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10545 | 0.10843 | 0.11141 | 0.9 | 80.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017957 | 0.02095 | 0.023942 | 2.1 | 15.51 Output | 3.671e-05 | 3.9996e-05 | 4.3282e-05 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005622 | | | 4.16 Nlocal: 5040 ave 5152 max 4928 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 5203.5 ave 5316 max 5091 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 106124 ave 108688 max 103560 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 212248 Ave neighs/atom = 21.056349 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) = 3.778 | 3.778 | 3.778 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -57774.817 0 -57774.817 10594.526 Loop time of 2.4395e-06 on 2 procs for 0 steps with 10080 atoms 123.0% 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 | | 2.44e-06 | | |100.00 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 5203.5 ave 5204 max 5203 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 106112 ave 106344 max 105880 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 212224 Ave neighs/atom = 21.053968 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00