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 (102.39753 151.38126 32.241288) with tilt (0 -0.42381869 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms read_data CPU = 0.510 seconds Changing box ... triclinic box = (0 0 0) to (102.39753 151.38126 32.241288) with tilt (0 -0.42381869 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 = 40 58 13 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) = 9.919 | 9.921 | 9.922 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -209147.15 0 -209147.15 5268.2598 10 0 -209220.11 0 -209220.11 4189.2104 Loop time of 1.09885 on 2 procs for 10 steps with 36432 atoms 40.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -209147.147496703 -209219.735347377 -209220.108203979 Force two-norm initial, final = 96.240017 5.092528 Force max component initial, final = 13.71787 0.24849213 Final line search alpha, max atom move = 0.011387684 0.0028297498 Iterations, force evaluations = 10 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086974 | 0.088043 | 0.089112 | 0.4 | 8.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92694 | 0.951 | 0.97505 | 2.5 | 86.54 Output | 0.00021854 | 0.00023015 | 0.00024177 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05958 | | | 5.42 Nlocal: 18216 ave 18480 max 17952 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 11457 ave 11722 max 11192 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 382962 ave 388980 max 376944 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 765924 Ave neighs/atom = 21.023386 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) = 7.669 | 7.671 | 7.672 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -209220.11 0 -209220.11 4189.2104 Loop time of 3.401e-06 on 2 procs for 0 steps with 36432 atoms 132.3% 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 | | 3.401e-06 | | |100.00 Nlocal: 18216 ave 18216 max 18216 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 11455 ave 11456 max 11454 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 382794 ave 383292 max 382296 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 765588 Ave neighs/atom = 21.014163 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02