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 (232.70545 348.83508 69.86099) with tilt (0 -0.40406863 0) 2 by 2 by 1 MPI processor grid reading atoms ... 413400 atoms read_data CPU = 1.511 seconds Changing box ... triclinic box = (0 0 0) to (232.70545 348.83508 69.86099) with tilt (0 -0.40406863 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 = 89 134 27 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) = 44.27 | 44.54 | 44.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2376158.3 0 -2376158.3 1203.9271 10 0 -2376274.2 0 -2376274.2 1060.2886 Loop time of 1.46202 on 4 procs for 10 steps with 413400 atoms 95.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2376158.26600049 -2376274.21412478 -2376274.21743912 Force two-norm initial, final = 178.53749 21.545648 Force max component initial, final = 15.672358 0.85480316 Final line search alpha, max atom move = 7.1376334e-06 6.1012716e-06 Iterations, force evaluations = 10 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2407 | 1.261 | 1.2741 | 1.2 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1032 | 0.11541 | 0.13475 | 3.9 | 7.89 Output | 0.0010212 | 0.0010313 | 0.0010543 | 0.0 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0846 | | | 5.79 Nlocal: 103350 ave 104000 max 102700 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 32448.5 ave 33124 max 31774 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 2.17078e+06 ave 2.19024e+06 max 2.15119e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 8683116 Ave neighs/atom = 21.004151 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) = 34.14 | 34.41 | 34.53 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -2376274.2 0 -2376274.2 1060.2886 Loop time of 5.425e-06 on 4 procs for 0 steps with 413400 atoms 133.6% 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 | | 5.425e-06 | | |100.00 Nlocal: 103350 ave 104208 max 102492 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 32448.5 ave 33288 max 31616 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 2.17079e+06 ave 2.19229e+06 max 2.14679e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 8683142 Ave neighs/atom = 21.004214 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:03