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 (83.783353 125.05406 26.866588) with tilt (0 -0.43164868 0) 1 by 2 by 1 MPI processor grid reading atoms ... 20520 atoms read_data CPU = 0.074 seconds Changing box ... triclinic box = (0 0 0) to (83.783353 125.05406 26.866588) with tilt (0 -0.43164868 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 = 33 48 11 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) = 8.877 | 8.877 | 8.878 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -117719.56 0 -117719.56 7520.7755 10 0 -117781.54 0 -117781.54 5894.4262 Loop time of 0.0616521 on 2 procs for 10 steps with 20520 atoms 89.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -117719.560038085 -117781.280276881 -117781.539012241 Force two-norm initial, final = 96.230644 3.9643564 Force max component initial, final = 14.441193 0.22389925 Final line search alpha, max atom move = 0.012167929 0.0027243901 Iterations, force evaluations = 10 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048464 | 0.048913 | 0.049361 | 0.2 | 79.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086113 | 0.0090732 | 0.0095351 | 0.5 | 14.72 Output | 5.5474e-05 | 5.85e-05 | 6.1526e-05 | 0.0 | 0.09 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003608 | | | 5.85 Nlocal: 10260 ave 10440 max 10080 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 8025 ave 8206 max 7844 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 215820 ave 219930 max 211710 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 431640 Ave neighs/atom = 21.035088 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) = 6.627 | 6.627 | 6.628 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -117781.54 0 -117781.54 5894.4262 Loop time of 2.4645e-06 on 2 procs for 0 steps with 20520 atoms 142.0% 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 | | 2.464e-06 | | |100.00 Nlocal: 10260 ave 10260 max 10260 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 8025.5 ave 8026 max 8025 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 215680 ave 216020 max 215340 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 431360 Ave neighs/atom = 21.021442 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00