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 (232.89489 347.65608 69.719001) with tilt (0 -0.3733772 0) 2 by 2 by 1 MPI processor grid reading atoms ... 517104 atoms read_data CPU = 1.986 seconds Changing box ... triclinic box = (0 0 0) to (232.89489 347.65608 69.719001) with tilt (0 -0.3733772 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 = 94 139 28 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) = 57.66 | 57.67 | 57.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2300372.7 0 -2300372.7 1014.9836 10 0 -2300427.7 0 -2300427.7 937.64737 Loop time of 4.64168 on 4 procs for 10 steps with 517104 atoms 94.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2300372.68261577 -2300427.71829003 -2300427.71829018 Force two-norm initial, final = 153.7179 56.698183 Force max component initial, final = 12.896572 4.0136878 Final line search alpha, max atom move = 4.6407325e-11 1.8626451e-10 Iterations, force evaluations = 10 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7448 | 3.8081 | 3.8569 | 2.4 | 82.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5276 | 0.56597 | 0.63218 | 5.7 | 12.19 Output | 0.0019019 | 0.0019193 | 0.001961 | 0.1 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2657 | | | 5.72 Nlocal: 129276 ave 130658 max 127912 min Histogram: 1 0 0 0 1 1 0 0 0 1 Nghost: 39080.5 ave 40479 max 37662 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 3.4786e+06 ave 3.52421e+06 max 3.43319e+06 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 13914404 Ave neighs/atom = 26.908328 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) = 45.29 | 45.3 | 45.31 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -2300427.7 0 -2300427.7 937.64737 Loop time of 5.75325e-06 on 4 procs for 0 steps with 517104 atoms 139.1% 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 | | 5.753e-06 | | |100.00 Nlocal: 129276 ave 130312 max 128268 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 39081.5 ave 40123 max 38009 min Histogram: 1 0 0 1 0 0 0 1 0 1 Neighs: 3.47862e+06 ave 3.51501e+06 max 3.44291e+06 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 13914460 Ave neighs/atom = 26.908436 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:07