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 (105.56069 156.05757 33.237251) with tilt (0 -0.43691085 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms read_data CPU = 0.166 seconds Changing box ... triclinic box = (0 0 0) to (105.56069 156.05757 33.237251) with tilt (0 -0.43691085 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 = 5.3436981 ghost atom cutoff = 5.3436981 binsize = 2.6718491, 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 -209866.75 0 -209866.75 4825.2598 10 0 -209939.95 0 -209939.95 3839.2037 Loop time of 0.0939312 on 2 procs for 10 steps with 36432 atoms 90.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -209866.748292145 -209939.573423278 -209939.949926165 Force two-norm initial, final = 93.677363 4.9480518 Force max component initial, final = 13.352594 0.23986605 Final line search alpha, max atom move = 0.0090789703 0.0021777367 Iterations, force evaluations = 10 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066625 | 0.068987 | 0.071349 | 0.9 | 73.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014555 | 0.016895 | 0.019235 | 1.8 | 17.99 Output | 9.9056e-05 | 0.00011004 | 0.00012103 | 0.0 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00794 | | | 8.45 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 -209939.95 0 -209939.95 3839.2037 Loop time of 4.138e-06 on 2 procs for 0 steps with 36432 atoms 108.7% 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 | | 4.138e-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: 0:00:00