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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -55.2704 0) to (27.6334 55.2704 3.62844) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76438 4.76438 3.62844 Created 466 atoms create_atoms CPU = 0.000266075 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76438 4.76438 3.62844 Created 466 atoms create_atoms CPU = 0.000152826 secs 466 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 30 1 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 922 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.016 | 5.016 | 5.016 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3816.199 0 -3816.199 15368.974 83 0 -3855.3 0 -3855.3 -4653.3221 Loop time of 0.460951 on 1 procs for 83 steps with 922 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3816.19899599 -3855.29644158 -3855.2999762 Force two-norm initial, final = 41.431 0.225324 Force max component initial, final = 12.3046 0.0456192 Final line search alpha, max atom move = 1 0.0456192 Iterations, force evaluations = 83 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44619 | 0.44619 | 0.44619 | 0.0 | 96.80 Neigh | 0.0041051 | 0.0041051 | 0.0041051 | 0.0 | 0.89 Comm | 0.0071127 | 0.0071127 | 0.0071127 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003547 | | | 0.77 Nlocal: 922 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7984 ave 7984 max 7984 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: 131060 ave 131060 max 131060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131060 Ave neighs/atom = 142.148 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.017 | 5.017 | 5.017 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -3855.3 0 -3855.3 -4653.3221 11083.505 120 0 -3857.7451 0 -3857.7451 -8641.1605 11102.7 Loop time of 0.141415 on 1 procs for 37 steps with 922 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3855.2999762 -3857.7442777 -3857.74508248 Force two-norm initial, final = 111.926 3.89323 Force max component initial, final = 81.7357 2.88958 Final line search alpha, max atom move = 0.000625601 0.00180772 Iterations, force evaluations = 37 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13301 | 0.13301 | 0.13301 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019495 | 0.0019495 | 0.0019495 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006454 | | | 4.56 Nlocal: 922 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 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: 131900 ave 131900 max 131900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131900 Ave neighs/atom = 143.059 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.155 | 5.155 | 5.155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3857.7451 0 -3857.7451 -8641.1605 Loop time of 1.90735e-06 on 1 procs for 0 steps with 922 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 | | 1.907e-06 | | |100.00 Nlocal: 922 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8069 ave 8069 max 8069 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: 135268 ave 135268 max 135268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135268 Ave neighs/atom = 146.711 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) = 5.155 | 5.155 | 5.155 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 -3857.7451 -3857.7451 26.925935 110.54083 3.7302256 -8641.1605 -8641.1605 -406.30601 -25256.963 -260.21244 2.2927591 449.44621 Loop time of 1.90735e-06 on 1 procs for 0 steps with 922 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 | | 1.907e-06 | | |100.00 Nlocal: 922 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8069 ave 8069 max 8069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67634 ave 67634 max 67634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135268 ave 135268 max 135268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135268 Ave neighs/atom = 146.711 Neighbor list builds = 0 Dangerous builds = 0 922 -3857.74508248283 eV 2.29275913271313 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00