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 (251.32123 375.16217 75.235076) with tilt (0 -0.40291831 0) 2 by 2 by 1 MPI processor grid reading atoms ... 517104 atoms read_data CPU = 1.891 seconds Changing box ... triclinic box = (0 0 0) to (251.32123 375.16217 75.235076) with tilt (0 -0.40291831 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 = 97 144 29 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) = 54.55 | 54.58 | 54.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2972391.7 0 -2972391.7 1043.6604 10 0 -2972463.2 0 -2972463.2 963.63953 Loop time of 1.98562 on 4 procs for 10 steps with 517104 atoms 96.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2972391.66683948 -2972463.19051385 -2972463.19633299 Force two-norm initial, final = 184.06155 68.145188 Force max component initial, final = 15.442333 4.8707831 Final line search alpha, max atom move = 1.2528972e-06 6.1025905e-06 Iterations, force evaluations = 10 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7102 | 1.7267 | 1.7484 | 1.2 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12214 | 0.14429 | 0.16104 | 4.3 | 7.27 Output | 0.0012098 | 0.0012181 | 0.0012416 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1134 | | | 5.71 Nlocal: 129276 ave 130131 max 128429 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 37444 ave 38313 max 36564 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 2.71527e+06 ave 2.73309e+06 max 2.69728e+06 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 10861088 Ave neighs/atom = 21.003682 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) = 42.18 | 42.21 | 42.23 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -2972463.2 0 -2972463.2 963.63953 Loop time of 5.61525e-06 on 4 procs for 0 steps with 517104 atoms 138.0% 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 | | 5.615e-06 | | |100.00 Nlocal: 129276 ave 130312 max 128268 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 37444 ave 38427 max 36436 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 2.71526e+06 ave 2.74106e+06 max 2.68719e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 10861032 Ave neighs/atom = 21.003574 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:04