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 (77.640537 115.88536 24.896787) with tilt (0 -0.40000112 0) 1 by 2 by 1 MPI processor grid reading atoms ... 20520 atoms read_data CPU = 0.178 seconds Changing box ... triclinic box = (0 0 0) to (77.640537 115.88536 24.896787) with tilt (0 -0.40000112 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 = 32 47 10 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) = 8.902 | 8.903 | 8.904 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -91104.703 0 -91104.703 7314.1256 10 0 -91152.199 0 -91152.199 5745.643 Loop time of 0.0696093 on 2 procs for 10 steps with 20520 atoms 92.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -91104.7030383252 -91151.4479869509 -91152.1992086161 Force two-norm initial, final = 80.366447 6.7786875 Force max component initial, final = 12.060476 0.67399942 Final line search alpha, max atom move = 0.074850217 0.050449002 Iterations, force evaluations = 10 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055449 | 0.056731 | 0.058012 | 0.5 | 81.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079516 | 0.0092264 | 0.010501 | 1.3 | 13.25 Output | 6.2136e-05 | 6.8919e-05 | 7.5702e-05 | 0.0 | 0.10 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003583 | | | 5.15 Nlocal: 10260 ave 10440 max 10080 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 8470 ave 8652 max 8288 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 269090 ave 273820 max 264360 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 538180 Ave neighs/atom = 26.227096 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) = 6.652 | 6.653 | 6.654 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -91152.199 0 -91152.199 5745.643 Loop time of 2.4145e-06 on 2 procs for 0 steps with 20520 atoms 124.2% 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 | | 2.415e-06 | | |100.00 Nlocal: 10260 ave 10260 max 10260 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 8469.5 ave 8470 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 269280 ave 269350 max 269210 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 538560 Ave neighs/atom = 26.245614 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00