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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -46.720062 0.0000000) to (28.607922 46.720062 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2014403 5.3086978 5.7504086 Created 1068 atoms create_atoms CPU = 0.001 seconds 1068 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2014403 5.3086978 5.7504086 Created 1068 atoms create_atoms CPU = 0.001 seconds 1068 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 = 9 29 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2110 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 = 9 29 3 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) = 5.176 | 5.176 | 5.176 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9357.136 0 -9357.136 5366.1764 13 0 -9370.5335 0 -9370.5335 4036.2051 Loop time of 1.05972 on 1 procs for 13 steps with 2110 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9357.13602679889 -9370.53082756206 -9370.53351132502 Force two-norm initial, final = 26.819330 0.11152901 Force max component initial, final = 2.9401439 0.0050338132 Final line search alpha, max atom move = 1.0000000 0.0050338132 Iterations, force evaluations = 13 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0576 | 1.0576 | 1.0576 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010854 | 0.0010854 | 0.0010854 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001064 | | | 0.10 Nlocal: 2110.00 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946.00 ave 6946 max 6946 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: 183400.0 ave 183400 max 183400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183400 Ave neighs/atom = 86.919431 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.176 | 5.176 | 5.176 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -9370.5335 0 -9370.5335 4036.2051 23057.366 14 0 -9370.535 0 -9370.535 3457.9196 23064.484 Loop time of 0.111211 on 1 procs for 1 steps with 2110 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9370.53351132499 -9370.53351132499 -9370.5349937876 Force two-norm initial, final = 13.553424 1.0295206 Force max component initial, final = 10.587525 0.83104242 Final line search alpha, max atom move = 9.4450776e-05 7.8492601e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1108 | 0.1108 | 0.1108 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.97e-05 | 9.97e-05 | 9.97e-05 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003102 | | | 0.28 Nlocal: 2110.00 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958.00 ave 6958 max 6958 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: 183112.0 ave 183112 max 183112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183112 Ave neighs/atom = 86.782938 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 = 9 29 3 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) = 5.314 | 5.314 | 5.314 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9370.535 0 -9370.535 3457.9196 Loop time of 2.80001e-06 on 1 procs for 0 steps with 2110 atoms 107.1% 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 | | 2.8e-06 | | |100.00 Nlocal: 2110.00 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958.00 ave 6958 max 6958 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: 183112.0 ave 183112 max 183112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183112 Ave neighs/atom = 86.782938 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) = 5.314 | 5.314 | 5.314 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 -9370.535 -9370.535 28.61283 93.440124 8.6267957 3457.9196 3457.9196 41.513778 10389.981 -57.736354 2.360793 708.10095 Loop time of 2.19999e-06 on 1 procs for 0 steps with 2110 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 2110.00 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958.00 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91556.0 ave 91556 max 91556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183112.0 ave 183112 max 183112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183112 Ave neighs/atom = 86.782938 Neighbor list builds = 0 Dangerous builds = 0 2110 -9370.5349937876 eV 2.3607930448215 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01