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 (251.32128 375.16225 75.235092) with tilt (0 -0.4029184 0) 2 by 2 by 1 MPI processor grid reading atoms ... 517104 atoms read_data CPU = 1.893 seconds Changing box ... triclinic box = (0 0 0) to (251.32128 375.16225 75.235092) with tilt (0 -0.4029184 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 = 97 144 29 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) = 54.54 | 54.58 | 54.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2972391.7 0 -2972391.7 1043.6598 10 0 -2972463.2 0 -2972463.2 963.63891 Loop time of 2.00072 on 4 procs for 10 steps with 517104 atoms 96.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2972391.67272698 -2972463.19639046 -2972463.20220953 Force two-norm initial, final = 184.06151 68.145189 Force max component initial, final = 15.44233 4.8707837 Final line search alpha, max atom move = 1.252897e-06 6.1025905e-06 Iterations, force evaluations = 10 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7032 | 1.7323 | 1.7615 | 1.6 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12381 | 0.15183 | 0.18037 | 5.1 | 7.59 Output | 0.0012115 | 0.0012173 | 0.0012321 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1153 | | | 5.76 Nlocal: 129276 ave 130580 max 127995 min Histogram: 1 0 0 0 1 1 0 0 0 1 Nghost: 37444 ave 38747 max 36115 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 2.71527e+06 ave 2.73594e+06 max 2.69511e+06 min Histogram: 1 0 1 0 0 0 1 0 0 1 Total # of neighbors = 10861088 Ave neighs/atom = 21.003682 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) = 42.18 | 42.21 | 42.24 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -2972463.2 0 -2972463.2 963.63891 Loop time of 5.3955e-06 on 4 procs for 0 steps with 517104 atoms 134.4% CPU use with 4 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 | | 5.395e-06 | | |100.00 Nlocal: 129276 ave 130312 max 128268 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 37444 ave 38427 max 36436 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 2.71526e+06 ave 2.74106e+06 max 2.68719e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 10861032 Ave neighs/atom = 21.003574 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:04