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 (105.6333 156.16492 33.260116) with tilt (0 -0.4372114 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms read_data CPU = 0.149 seconds Changing box ... triclinic box = (0 0 0) to (105.6333 156.16492 33.260116) with tilt (0 -0.4372114 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 = 5.3459983 ghost atom cutoff = 5.3459983 binsize = 2.6729992, bins = 40 59 13 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) = 9.908 | 9.909 | 9.911 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -209874.52 0 -209874.52 4815.4937 10 0 -209947.7 0 -209947.7 3832.0434 Loop time of 0.137192 on 2 procs for 10 steps with 36432 atoms 93.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -209874.518302294 -209947.324579538 -209947.700635536 Force two-norm initial, final = 93.616431 4.9259876 Force max component initial, final = 13.343909 0.24050199 Final line search alpha, max atom move = 0.0091991952 0.0022124247 Iterations, force evaluations = 10 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082722 | 0.084574 | 0.086425 | 0.6 | 61.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043364 | 0.045201 | 0.047038 | 0.9 | 32.95 Output | 0.00011464 | 0.00012445 | 0.00013427 | 0.0 | 0.09 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007293 | | | 5.32 Nlocal: 18216 ave 18480 max 17952 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 11369.5 ave 11635 max 11104 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 382716 ave 388740 max 376692 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 765432 Ave neighs/atom = 21.009881 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) = 7.658 | 7.659 | 7.661 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -209947.7 0 -209947.7 3832.0434 Loop time of 4.8435e-06 on 2 procs for 0 steps with 36432 atoms 123.9% 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 | | 4.843e-06 | | |100.00 Nlocal: 18216 ave 18216 max 18216 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 11370.5 ave 11372 max 11369 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 382584 ave 383088 max 382080 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 765168 Ave neighs/atom = 21.002635 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00