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 (105.63331 156.16494 33.260118) with tilt (0 -0.43721144 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms read_data CPU = 2.447 seconds Changing box ... triclinic box = (0 0 0) to (105.63331 156.16494 33.260118) with tilt (0 -0.43721144 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 = 5.3459986 ghost atom cutoff = 5.3459986 binsize = 2.6729993, 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 -209874.5 0 -209874.5 4815.4922 10 0 -209947.68 0 -209947.68 3832.0423 Loop time of 0.109087 on 2 procs for 10 steps with 36432 atoms 95.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -209874.500987033 -209947.307255786 -209947.683311775 Force two-norm initial, final = 93.616416 4.9259851 Force max component initial, final = 13.343907 0.24050206 Final line search alpha, max atom move = 0.009199211 0.0022124292 Iterations, force evaluations = 10 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083145 | 0.084986 | 0.086826 | 0.6 | 77.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014497 | 0.01634 | 0.018182 | 1.4 | 14.98 Output | 0.0001143 | 0.00012378 | 0.00013325 | 0.0 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007638 | | | 7.00 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 -209947.68 0 -209947.68 3832.0423 Loop time of 5.4345e-06 on 2 procs for 0 steps with 36432 atoms 165.6% 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 | | 5.435e-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: 0:00:07