LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -61.747979 0.0000000) to (30.872183 61.747979 3.6133157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6519727 4.6519727 3.6133157 Created 586 atoms create_atoms CPU = 0.000 seconds 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6519727 4.6519727 3.6133157 Created 586 atoms create_atoms CPU = 0.000 seconds 586 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 38 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1156 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.026 | 5.026 | 5.026 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4066.0305 0 -4066.0305 -983.58438 65 0 -4078.7752 0 -4078.7752 -7741.8147 Loop time of 3.002 on 1 procs for 65 steps with 1156 atoms 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4066.03047721163 -4078.77186453153 -4078.77524277221 Force two-norm initial, final = 20.385408 0.18035206 Force max component initial, final = 6.2975701 0.035809104 Final line search alpha, max atom move = 1.0000000 0.035809104 Iterations, force evaluations = 65 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9931 | 2.9931 | 2.9931 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005323 | 0.005323 | 0.005323 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003528 | | | 0.12 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964.00 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98968.0 ave 98968 max 98968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98968 Ave neighs/atom = 85.612457 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.028 | 5.028 | 5.028 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -4078.7752 0 -4078.7752 -7741.8147 13776.09 70 0 -4078.9311 0 -4078.9311 -1405.6888 13713.055 Loop time of 0.338185 on 1 procs for 5 steps with 1156 atoms 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4078.7752427722 -4078.93068534312 -4078.93107204758 Force two-norm initial, final = 87.681688 4.0977928 Force max component initial, final = 66.674529 3.0034028 Final line search alpha, max atom move = 0.079572230 0.23898746 Iterations, force evaluations = 5 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33626 | 0.33626 | 0.33626 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004236 | 0.0004236 | 0.0004236 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001496 | | | 0.44 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019.00 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99184.0 ave 99184 max 99184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99184 Ave neighs/atom = 85.799308 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.166 | 5.166 | 5.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4078.9311 0 -4078.9311 -1405.6888 Loop time of 1.90001e-06 on 1 procs for 0 steps with 1156 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019.00 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99264.0 ave 99264 max 99264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99264 Ave neighs/atom = 85.868512 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) = 5.166 | 5.166 | 5.166 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 -4078.9311 -4078.9311 30.842626 123.49596 3.6002291 -1405.6888 -1405.6888 -324.46238 -3542.9698 -349.63422 2.2986435 494.60285 Loop time of 3.2e-06 on 1 procs for 0 steps with 1156 atoms 187.5% 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 | | 3.2e-06 | | |100.00 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019.00 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49632.0 ave 49632 max 49632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99264.0 ave 99264 max 99264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99264 Ave neighs/atom = 85.868512 Neighbor list builds = 0 Dangerous builds = 0 1156 -4078.93107204758 eV 2.29864345438827 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03