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 (176.8583 263.27176 53.738566) with tilt (0 -0.40897135 0) 1 by 2 by 1 MPI processor grid reading atoms ... 182400 atoms read_data CPU = 1.763 seconds Changing box ... triclinic box = (0 0 0) to (176.8583 263.27176 53.738566) with tilt (0 -0.40897135 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 = 5.2435033 ghost atom cutoff = 5.2435033 binsize = 2.6217516, bins = 68 101 21 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) = 40.11 | 40.11 | 40.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1048138.5 0 -1048138.5 2026.9363 10 0 -1048246.6 0 -1048246.6 1722.4846 Loop time of 1.96346 on 2 procs for 10 steps with 182400 atoms 55.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1048138.47445037 -1048246.52994057 -1048246.5632253 Force two-norm initial, final = 171.5636 25.837539 Force max component initial, final = 17.447407 1.962529 Final line search alpha, max atom move = 4.95474e-05 9.723821e-05 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90583 | 0.90796 | 0.91009 | 0.2 | 46.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95277 | 0.96009 | 0.96741 | 0.7 | 48.90 Output | 0.00039651 | 0.00040944 | 0.00042237 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.095 | | | 4.84 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 32845.5 ave 32847 max 32844 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.91592e+06 ave 1.91734e+06 max 1.9145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3831840 Ave neighs/atom = 21.007895 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) = 31.12 | 31.12 | 31.12 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -1048246.6 0 -1048246.6 1722.4846 Loop time of 2.6745e-06 on 2 procs for 0 steps with 182400 atoms 168.3% 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 | | 2.675e-06 | | |100.00 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 32845 ave 32845 max 32845 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 1.91577e+06 ave 1.91724e+06 max 1.9143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3831540 Ave neighs/atom = 21.00625 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:04