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 (112.13991 170.77843 34.857844) with tilt (0 -0.38771944 0) 1 by 2 by 1 MPI processor grid reading atoms ... 61152 atoms read_data CPU = 0.248 seconds Changing box ... triclinic box = (0 0 0) to (112.13991 170.77843 34.857844) with tilt (0 -0.38771944 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 = 45 69 14 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) = 16.04 | 16.04 | 16.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -271794.73 0 -271794.73 3805.664 10 0 -271863.54 0 -271863.54 3076.284 Loop time of 0.243633 on 2 procs for 10 steps with 61152 atoms 90.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -271794.732963794 -271862.762173348 -271863.537839384 Force two-norm initial, final = 113.42501 4.617847 Force max component initial, final = 14.206786 0.11592418 Final line search alpha, max atom move = 0.038974487 0.0045180854 Iterations, force evaluations = 10 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18657 | 0.18687 | 0.18717 | 0.1 | 76.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043012 | 0.043324 | 0.043635 | 0.1 | 17.78 Output | 0.00014354 | 0.0001545 | 0.00016545 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01328 | | | 5.45 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 17245 ave 17245 max 17245 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 810950 ave 810964 max 810936 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1621900 Ave neighs/atom = 26.522436 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) = 12.66 | 12.66 | 12.66 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -271863.54 0 -271863.54 3076.284 Loop time of 2.9055e-06 on 2 procs for 0 steps with 61152 atoms 137.7% 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 | | 2.906e-06 | | |100.00 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 17248 ave 17249 max 17247 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 811209 ave 811272 max 811146 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1622418 Ave neighs/atom = 26.530907 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00