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 (57.590298 88.206452 16.615237) with tilt (0 -0.40041995 0) 1 by 2 by 1 MPI processor grid reading atoms ... 5616 atoms read_data CPU = 0.021 seconds Changing box ... triclinic box = (0 0 0) to (57.590298 88.206452 16.615237) with tilt (0 -0.40041995 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 = 5.3436981 ghost atom cutoff = 5.3436981 binsize = 2.6718491, bins = 22 34 7 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) = 4.42 | 4.42 | 4.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -32249.403 0 -32249.403 14056.233 10 0 -32283.749 0 -32283.749 11188.469 Loop time of 0.0250113 on 2 procs for 10 steps with 5616 atoms 100.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -32249.4030725637 -32283.7482544925 -32283.7486808218 Force two-norm initial, final = 80.365951 7.0504415 Force max component initial, final = 14.397612 0.71171066 Final line search alpha, max atom move = 8.5723011e-06 6.1009981e-06 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019716 | 0.020538 | 0.021361 | 0.6 | 82.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018103 | 0.0025709 | 0.0033314 | 1.5 | 10.28 Output | 2.658e-05 | 3.0758e-05 | 3.4936e-05 | 0.0 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001871 | | | 7.48 Nlocal: 2808 ave 2880 max 2736 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3772.5 ave 3845 max 3700 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 59052 ave 60702 max 57402 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 118104 Ave neighs/atom = 21.029915 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) = 3.295 | 3.295 | 3.295 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -32283.749 0 -32283.749 11188.469 Loop time of 7.0635e-06 on 2 procs for 0 steps with 5616 atoms 99.1% 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 | | 7.064e-06 | | |100.00 Nlocal: 2808 ave 2808 max 2808 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3775 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 59007 ave 59148 max 58866 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 118014 Ave neighs/atom = 21.013889 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00