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 (181.14217 274.46533 54.778702) with tilt (0 -0.37718364 0) 2 by 2 by 1 MPI processor grid reading atoms ... 249480 atoms read_data CPU = 1.099 seconds Changing box ... triclinic box = (0 0 0) to (181.14217 274.46533 54.778702) with tilt (0 -0.37718364 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 = 73 110 22 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) = 30.59 | 30.78 | 30.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1109637.2 0 -1109637.2 1576.5173 10 0 -1109680.7 0 -1109680.7 1448.5335 Loop time of 2.12005 on 4 procs for 10 steps with 249480 atoms 91.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1109637.21153723 -1109680.65135815 -1109680.65136566 Force two-norm initial, final = 131.40226 45.361868 Force max component initial, final = 11.571894 3.2619902 Final line search alpha, max atom move = 3.6544944e-09 1.1920925e-08 Iterations, force evaluations = 10 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5271 | 1.5421 | 1.5712 | 1.4 | 72.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45238 | 0.45493 | 0.45996 | 0.4 | 21.46 Output | 0.0012856 | 0.0012946 | 0.0013182 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1217 | | | 5.74 Nlocal: 62370 ave 62886 max 61865 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 24599.8 ave 25082 max 24107 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 1.67429e+06 ave 1.6906e+06 max 1.6577e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 6697174 Ave neighs/atom = 26.844533 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) = 23.84 | 24.13 | 24.23 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -1109680.7 0 -1109680.7 1448.5335 Loop time of 6.43975e-06 on 4 procs for 0 steps with 249480 atoms 132.0% 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 | | 6.44e-06 | | |100.00 Nlocal: 62370 ave 62986 max 61754 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 24599.8 ave 25236 max 23961 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 1.67429e+06 ave 1.69611e+06 max 1.6524e+06 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 6697174 Ave neighs/atom = 26.844533 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:03