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 (195.4739 296.18066 59.11272) with tilt (0 -0.40702591 0) 2 by 2 by 1 MPI processor grid reading atoms ... 249480 atoms read_data CPU = 0.908 seconds Changing box ... triclinic box = (0 0 0) to (195.4739 296.18066 59.11272) with tilt (0 -0.40702591 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 = 75 113 23 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) = 29.39 | 29.41 | 29.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1433800.9 0 -1433800.9 1621.0594 10 0 -1433857.5 0 -1433857.5 1488.3192 Loop time of 1.07049 on 4 procs for 10 steps with 249480 atoms 94.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1433800.89049024 -1433857.46912951 -1433857.4697041 Force two-norm initial, final = 157.34084 54.428243 Force max component initial, final = 13.856166 3.9337516 Final line search alpha, max atom move = 1.939433e-07 7.6292477e-07 Iterations, force evaluations = 10 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90279 | 0.91381 | 0.92436 | 0.9 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097688 | 0.10835 | 0.11935 | 2.7 | 10.12 Output | 0.00028359 | 0.00028947 | 0.00030237 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04804 | | | 4.49 Nlocal: 62370 ave 62839 max 61897 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 23526.5 ave 24013 max 23041 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 1.31014e+06 ave 1.32388e+06 max 1.29638e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 5240554 Ave neighs/atom = 21.005908 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) = 22.64 | 22.66 | 22.68 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -1433857.5 0 -1433857.5 1488.3192 Loop time of 5.6905e-06 on 4 procs for 0 steps with 249480 atoms 136.2% 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 | | 5.69e-06 | | |100.00 Nlocal: 62370 ave 62986 max 61754 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 23526.5 ave 24130 max 22924 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 1.31014e+06 ave 1.32554e+06 max 1.29294e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 5240554 Ave neighs/atom = 21.005908 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02