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 (143.94064 217.12357 44.318105) with tilt (0 -0.42721877 0) 1 by 2 by 1 MPI processor grid reading atoms ... 92160 atoms read_data CPU = 0.287 seconds Changing box ... triclinic box = (0 0 0) to (143.94064 217.12357 44.318105) with tilt (0 -0.42721877 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 = 55 82 17 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) = 23.92 | 23.92 | 23.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -531238.43 0 -531238.43 2793.4921 10 0 -531325.28 0 -531325.28 2367.5271 Loop time of 0.716831 on 2 procs for 10 steps with 92160 atoms 95.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -531238.429377119 -531325.28121208 -531325.2812558 Force two-norm initial, final = 143.02231 13.042032 Force max component initial, final = 16.743643 0.742297 Final line search alpha, max atom move = 2.569482e-07 1.9073188e-07 Iterations, force evaluations = 10 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56345 | 0.57478 | 0.58611 | 1.5 | 80.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083132 | 0.094553 | 0.10597 | 3.7 | 13.19 Output | 0.00051886 | 0.00053134 | 0.00054381 | 0.0 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04697 | | | 6.55 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 21084.5 ave 21086 max 21083 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 967904 ave 968800 max 967008 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1935808 Ave neighs/atom = 21.004861 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) = 18.3 | 18.3 | 18.3 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -531325.28 0 -531325.28 2367.5271 Loop time of 3.602e-06 on 2 procs for 0 steps with 92160 atoms 138.8% 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 | | 3.602e-06 | | |100.00 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 21085.5 ave 21087 max 21084 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 967800 ave 968720 max 966880 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1935600 Ave neighs/atom = 21.002604 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01