LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86 2.86 2.86 Created orthogonal box = (0 -49.5395 0) to (20.2232 49.5395 7.00554) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85358 4.29317 4.67036 Created 602 atoms create_atoms CPU = 0.00039196 secs 602 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85358 4.29317 4.67036 Created 602 atoms create_atoms CPU = 0.000256062 secs 602 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 28 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1196 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4959.9284 0 -4959.9284 41435.074 120 0 -5204.8511 0 -5204.8511 54962.09 Loop time of 0.65364 on 1 procs for 120 steps with 1196 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4959.92837883 -5204.84595579 -5204.85109698 Force two-norm initial, final = 189.161 0.37399 Force max component initial, final = 41.9786 0.0834442 Final line search alpha, max atom move = 1 0.0834442 Iterations, force evaluations = 120 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63615 | 0.63615 | 0.63615 | 0.0 | 97.32 Neigh | 0.0050981 | 0.0050981 | 0.0050981 | 0.0 | 0.78 Comm | 0.006587 | 0.006587 | 0.006587 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005802 | | | 0.89 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5827 ave 5827 max 5827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161112 ave 161112 max 161112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161112 Ave neighs/atom = 134.709 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120 0 -5204.8511 0 -5204.8511 54962.09 14036.987 153 0 -5219.231 0 -5219.231 -24834.252 14524.8 Loop time of 0.136528 on 1 procs for 33 steps with 1196 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5204.85109698 -5219.22781556 -5219.23104933 Force two-norm initial, final = 1128.33 9.3962 Force max component initial, final = 864.262 6.30931 Final line search alpha, max atom move = 0.000284008 0.00179189 Iterations, force evaluations = 33 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13027 | 0.13027 | 0.13027 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004961 | | | 3.63 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160676 ave 160676 max 160676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160676 Ave neighs/atom = 134.344 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.226 | 5.226 | 5.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5219.231 0 -5219.231 -24834.252 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1196 atoms 0.0% CPU use with 1 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 | | 2.146e-06 | | |100.00 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5784 ave 5784 max 5784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154464 ave 154464 max 154464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154464 Ave neighs/atom = 129.151 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.226 | 5.226 | 5.226 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -5219.231 -5219.231 20.471079 99.078986 7.161234 -24834.252 -24834.252 470.34912 -74261.682 -711.4242 2.3778961 6186.1475 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1196 atoms 0.0% CPU use with 1 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 | | 2.146e-06 | | |100.00 Nlocal: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5784 ave 5784 max 5784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77232 ave 77232 max 77232 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154464 ave 154464 max 154464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154464 Ave neighs/atom = 129.151 Neighbor list builds = 0 Dangerous builds = 0 1196 -5219.2310493285 eV 2.37789608137135 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00