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 (47.997866 74.635953 16.613054) with tilt (0 -0.48044081 0) 1 by 2 by 1 MPI processor grid reading atoms ... 3960 atoms read_data CPU = 0.031 seconds Changing box ... triclinic box = (0 0 0) to (47.997866 74.635953 16.613054) with tilt (0 -0.48044081 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 = 19 28 7 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) = 4.356 | 4.356 | 4.356 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -22700.397 0 -22700.397 19299.892 10 0 -22727.025 0 -22727.025 16231.323 Loop time of 0.030257 on 2 procs for 10 steps with 3960 atoms 100.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -22700.3970362189 -22727.0253992473 -22727.0254534839 Force two-norm initial, final = 83.756884 13.363333 Force max component initial, final = 14.817907 1.2560194 Final line search alpha, max atom move = 3.0371062e-07 3.8146643e-07 Iterations, force evaluations = 10 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02366 | 0.024912 | 0.026163 | 0.8 | 82.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024476 | 0.0035978 | 0.004748 | 1.9 | 11.89 Output | 2.6701e-05 | 3.2101e-05 | 3.7501e-05 | 0.0 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001715 | | | 5.67 Nlocal: 1980 ave 2040 max 1920 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 2962 ave 3023 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 41670 ave 43026 max 40314 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 83340 Ave neighs/atom = 21.045455 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) = 3.231 | 3.231 | 3.231 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -22727.025 0 -22727.025 16231.323 Loop time of 4.118e-06 on 2 procs for 0 steps with 3960 atoms 121.4% 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 | | 4.118e-06 | | |100.00 Nlocal: 1980 ave 1980 max 1980 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2965 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 41649 ave 41778 max 41520 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 83298 Ave neighs/atom = 21.034848 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01