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 (163.8914 243.96918 49.798558) with tilt (0 -0.37898636 0) 1 by 2 by 1 MPI processor grid reading atoms ... 182400 atoms read_data CPU = 0.695 seconds Changing box ... triclinic box = (0 0 0) to (163.8914 243.96918 49.798558) with tilt (0 -0.37898636 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 = 5.0056959 ghost atom cutoff = 5.0056959 binsize = 2.502848, bins = 66 98 20 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) = 42.11 | 42.11 | 42.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -811168.04 0 -811168.04 1971.243 10 0 -811248.98 0 -811248.98 1684.2738 Loop time of 1.29479 on 2 procs for 10 steps with 182400 atoms 95.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -811168.035607279 -811248.969407904 -811248.977674306 Force two-norm initial, final = 143.28035 11.785665 Force max component initial, final = 14.571101 0.41012944 Final line search alpha, max atom move = 5.9470732e-05 2.4390698e-05 Iterations, force evaluations = 10 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1324 | 1.1328 | 1.1332 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073677 | 0.076382 | 0.079087 | 1.0 | 5.90 Output | 0.00039087 | 0.0004026 | 0.00041433 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08521 | | | 6.58 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 34431 ave 34433 max 34429 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 2.44388e+06 ave 2.4439e+06 max 2.44386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 4887760 Ave neighs/atom = 26.79693 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) = 33.11 | 33.11 | 33.11 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -811248.98 0 -811248.98 1684.2738 Loop time of 3.3465e-06 on 2 procs for 0 steps with 182400 atoms 134.5% 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 | | 3.347e-06 | | |100.00 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 34431 ave 34432 max 34430 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 2.44397e+06 ave 2.44408e+06 max 2.44386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 4887940 Ave neighs/atom = 26.797917 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02