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 (215.64393 323.25916 64.738918) with tilt (0 -0.3744431 0) 2 by 2 by 1 MPI processor grid reading atoms ... 413400 atoms read_data CPU = 1.649 seconds Changing box ... triclinic box = (0 0 0) to (215.64393 323.25916 64.738918) with tilt (0 -0.3744431 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 = 5.0056959 ghost atom cutoff = 5.0056959 binsize = 2.502848, bins = 87 130 26 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) = 46.98 | 46.98 | 46.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1838939.9 0 -1838939.9 1170.8473 10 0 -1839031.2 0 -1839031.2 1028.4968 Loop time of 1.79938 on 4 procs for 10 steps with 413400 atoms 93.1% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1838939.87283997 -1839031.16168532 -1839031.16393288 Force two-norm initial, final = 149.10455 18.546072 Force max component initial, final = 13.088679 0.93396145 Final line search alpha, max atom move = 6.5320739e-06 6.1007052e-06 Iterations, force evaluations = 10 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3806 | 1.4074 | 1.4418 | 1.9 | 78.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24176 | 0.28468 | 0.32519 | 5.5 | 15.82 Output | 0.0010107 | 0.0010161 | 0.0010311 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1063 | | | 5.91 Nlocal: 103350 ave 104001 max 102700 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 33872.5 ave 34553 max 33194 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 2.77941e+06 ave 2.80413e+06 max 2.75441e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 11117652 Ave neighs/atom = 26.893208 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) = 36.86 | 36.86 | 36.86 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -1839031.2 0 -1839031.2 1028.4968 Loop time of 7.0305e-06 on 4 procs for 0 steps with 413400 atoms 124.5% 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 | | 7.03e-06 | | |100.00 Nlocal: 103350 ave 104208 max 102492 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 33872.8 ave 34761 max 32982 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 2.7795e+06 ave 2.80998e+06 max 2.74893e+06 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 11118016 Ave neighs/atom = 26.894088 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:04