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 (48.031066 74.687578 16.624546) with tilt (0 -0.48077313 0) 1 by 2 by 1 MPI processor grid reading atoms ... 3960 atoms read_data CPU = 0.021 seconds Changing box ... triclinic box = (0 0 0) to (48.031066 74.687578 16.624546) with tilt (0 -0.48077313 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 = 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 -22700.385 0 -22700.385 19259.888 10 0 -22727.013 0 -22727.013 16197.566 Loop time of 0.030274 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 = -22700.3846428971 -22727.0116954157 -22727.0134295466 Force two-norm initial, final = 83.698944 13.354347 Force max component initial, final = 14.807657 1.2553637 Final line search alpha, max atom move = 9.7212105e-06 1.2203655e-05 Iterations, force evaluations = 10 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022284 | 0.02414 | 0.025996 | 1.2 | 79.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00268 | 0.0044408 | 0.0062017 | 2.6 | 14.67 Output | 3.0297e-05 | 3.6148e-05 | 4.1999e-05 | 0.0 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001657 | | | 5.47 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: 41667 ave 43026 max 40308 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 83334 Ave neighs/atom = 21.043939 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 -22727.013 0 -22727.013 16197.566 Loop time of 3.0205e-06 on 2 procs for 0 steps with 3960 atoms 149.0% 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 | | 3.021e-06 | | |100.00 Nlocal: 1980 ave 1980 max 1980 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 2961.5 ave 2962 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 41646 ave 41772 max 41520 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 83292 Ave neighs/atom = 21.033333 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02