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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -63.5013 0) to (38.884 63.5013 9.87655) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27161 6.1449 6.58436 Created 1493 atoms create_atoms CPU = 0.000716925 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27161 6.1449 6.58436 Created 1493 atoms create_atoms CPU = 0.000627041 secs 1493 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 34 3 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2946 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.101 | 6.101 | 6.101 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9837.6272 0 -9837.6272 1096.8154 112 0 -9880.4434 0 -9880.4434 -5543.7744 Loop time of 1.59717 on 1 procs for 112 steps with 2946 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9837.6272195 -9880.43430995 -9880.44341448 Force two-norm initial, final = 35.4802 0.257461 Force max component initial, final = 5.44931 0.0259268 Final line search alpha, max atom move = 1 0.0259268 Iterations, force evaluations = 112 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5385 | 1.5385 | 1.5385 | 0.0 | 96.33 Neigh | 0.033251 | 0.033251 | 0.033251 | 0.0 | 2.08 Comm | 0.011965 | 0.011965 | 0.011965 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01344 | | | 0.84 Nlocal: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8584 ave 8584 max 8584 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: 329220 ave 329220 max 329220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329220 Ave neighs/atom = 111.752 Neighbor list builds = 3 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 : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.101 | 6.101 | 6.101 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112 0 -9880.4434 0 -9880.4434 -5543.7744 48774.056 116 0 -9880.7937 0 -9880.7937 -1569.6391 48532.405 Loop time of 0.0539939 on 1 procs for 4 steps with 2946 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9880.44341448 -9880.79252167 -9880.79373833 Force two-norm initial, final = 195.785 0.291822 Force max component initial, final = 150.241 0.0286938 Final line search alpha, max atom move = 0.000178218 5.11376e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05206 | 0.05206 | 0.05206 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001557 | | | 2.88 Nlocal: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8772 ave 8772 max 8772 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: 330190 ave 330190 max 330190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330190 Ave neighs/atom = 112.081 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.239 | 6.239 | 6.239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9880.7937 0 -9880.7937 -1569.6391 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2946 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 | | 1.192e-06 | | |100.00 Nlocal: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8807 ave 8807 max 8807 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: 345022 ave 345022 max 345022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345022 Ave neighs/atom = 117.115 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) = 6.239 | 6.239 | 6.239 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 -9880.7937 -9880.7937 38.810171 127.00267 9.8463073 -1569.6391 -1569.6391 -0.6122496 -4708.5951 0.28993484 2.6138602 1552.2614 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2946 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 | | 1.192e-06 | | |100.00 Nlocal: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8807 ave 8807 max 8807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172511 ave 172511 max 172511 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345022 ave 345022 max 345022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345022 Ave neighs/atom = 117.115 Neighbor list builds = 0 Dangerous builds = 0 2946 -9880.7937383329 eV 2.61386022477447 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01