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 (105.56029 156.05699 33.237128) with tilt (0 -0.43690923 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms read_data CPU = 0.789 seconds Changing box ... triclinic box = (0 0 0) to (105.56029 156.05699 33.237128) with tilt (0 -0.43690923 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 = 5.3436857 ghost atom cutoff = 5.3436857 binsize = 2.6718429, 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 -209874.62 0 -209874.62 4825.4944 10 0 -209947.82 0 -209947.82 3839.387 Loop time of 0.115179 on 2 procs for 10 steps with 36432 atoms 93.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -209874.615610913 -209947.443585732 -209947.820108235 Force two-norm initial, final = 93.681222 4.9483719 Force max component initial, final = 13.353144 0.23987301 Final line search alpha, max atom move = 0.0090780481 0.0021775787 Iterations, force evaluations = 10 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082118 | 0.085067 | 0.088016 | 1.0 | 73.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019516 | 0.022448 | 0.025379 | 2.0 | 19.49 Output | 0.00042565 | 0.00043224 | 0.00043883 | 0.0 | 0.38 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007232 | | | 6.28 Nlocal: 18216 ave 18480 max 17952 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 11371 ave 11637 max 11105 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 -209947.82 0 -209947.82 3839.387 Loop time of 3.7765e-06 on 2 procs for 0 steps with 36432 atoms 105.9% 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 | | 3.776e-06 | | |100.00 Nlocal: 18216 ave 18216 max 18216 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 11371 ave 11373 max 11369 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 382590 ave 383088 max 382092 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 765180 Ave neighs/atom = 21.002964 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01