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 (297.46564 447.81572 88.639036) with tilt (0 -0.41345071 0) 2 by 2 by 1 MPI processor grid reading atoms ... 785664 atoms read_data CPU = 2.851 seconds Changing box ... triclinic box = (0 0 0) to (297.46564 447.81572 88.639036) with tilt (0 -0.41345071 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 = 5.3436858 ghost atom cutoff = 5.3436858 binsize = 2.6718429, bins = 112 168 34 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) = 80 | 80.24 | 80.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4532185.8 0 -4532185.8 725.45286 10 0 -4532376.2 0 -4532376.2 607.34015 Loop time of 1.39507 on 4 procs for 10 steps with 785664 atoms 90.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4532185.83623652 -4532374.43486246 -4532376.18545294 Force two-norm initial, final = 157.3573 7.9379304 Force max component initial, final = 11.257075 0.25365557 Final line search alpha, max atom move = 0.019673828 0.0049903762 Iterations, force evaluations = 10 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75537 | 0.79309 | 0.86894 | 5.1 | 56.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35505 | 0.43444 | 0.47858 | 7.3 | 31.14 Output | 0.0019305 | 0.0019434 | 0.0019752 | 0.0 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1656 | | | 11.87 Nlocal: 196416 ave 199029 max 193768 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 49903.5 ave 52576 max 47267 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 4.12497e+06 ave 4.17457e+06 max 4.0748e+06 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 16499872 Ave neighs/atom = 21.001181 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) = 62.09 | 62.34 | 62.48 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -4532376.2 0 -4532376.2 607.34015 Loop time of 3.91715e-05 on 4 procs for 0 steps with 785664 atoms 105.9% 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 | | 3.917e-05 | | |100.00 Nlocal: 196416 ave 196736 max 196096 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 49902.8 ave 50200 max 49599 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 4.12479e+06 ave 4.1407e+06 max 4.11011e+06 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 16499168 Ave neighs/atom = 21.000285 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06