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 (57.62992 88.267137 16.626668) with tilt (0 -0.40069543 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 (57.62992 88.267137 16.626668) with tilt (0 -0.40069543 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 = 5.3459986 ghost atom cutoff = 5.3459986 binsize = 2.6729993, 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 -32250.594 0 -32250.594 14027.78 10 0 -32284.942 0 -32284.942 11165.65 Loop time of 0.0283158 on 2 procs for 10 steps with 5616 atoms 98.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -32250.5943988742 -32284.9390709297 -32284.9424787791 Force two-norm initial, final = 80.313664 7.074058 Force max component initial, final = 14.388245 0.71750558 Final line search alpha, max atom move = 6.78289e-05 4.8667615e-05 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018727 | 0.021574 | 0.02442 | 1.9 | 76.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020759 | 0.0048483 | 0.0076208 | 4.0 | 17.12 Output | 2.9946e-05 | 3.4645e-05 | 3.9344e-05 | 0.0 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001859 | | | 6.57 Nlocal: 2808 ave 2880 max 2736 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3772 ave 3845 max 3699 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 59049 ave 60696 max 57402 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 118098 Ave neighs/atom = 21.028846 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 -32284.942 0 -32284.942 11165.65 Loop time of 9.3475e-06 on 2 procs for 0 steps with 5616 atoms 80.2% 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 | | 9.347e-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: 0:00:06