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 (86.371198 128.91664 27.696425) with tilt (0 -0.44498116 0) 1 by 2 by 1 MPI processor grid reading atoms ... 20520 atoms read_data CPU = 0.260 seconds Changing box ... triclinic box = (0 0 0) to (86.371198 128.91664 27.696425) with tilt (0 -0.44498116 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 = 5.3436857 ghost atom cutoff = 5.3436857 binsize = 2.6718429, bins = 33 49 11 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) = 8.871 | 8.872 | 8.874 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -118129.02 0 -118129.02 6888.6954 10 0 -118191.21 0 -118191.21 5401.1776 Loop time of 0.0681659 on 2 procs for 10 steps with 20520 atoms 87.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -118129.019484899 -118190.795875136 -118191.214059003 Force two-norm initial, final = 93.672079 4.5248285 Force max component initial, final = 14.057233 0.23795909 Final line search alpha, max atom move = 0.011763155 0.0027991497 Iterations, force evaluations = 10 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047985 | 0.048337 | 0.048688 | 0.2 | 70.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015048 | 0.01542 | 0.015793 | 0.3 | 22.62 Output | 7.2496e-05 | 8.0932e-05 | 8.9369e-05 | 0.0 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004328 | | | 6.35 Nlocal: 10260 ave 10440 max 10080 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 7960.5 ave 8140 max 7781 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 215605 ave 219060 max 212150 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 431210 Ave neighs/atom = 21.014133 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) = 6.621 | 6.622 | 6.624 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -118191.21 0 -118191.21 5401.1776 Loop time of 3.897e-06 on 2 procs for 0 steps with 20520 atoms 141.1% 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 | | 3.897e-06 | | |100.00 Nlocal: 10260 ave 10260 max 10260 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 7958 ave 7958 max 7958 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 215500 ave 215830 max 215170 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 431000 Ave neighs/atom = 21.003899 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01