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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -48.1402 0) to (17.0188 48.1402 5.13137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.18867 5.47006 5.13137 Created 359 atoms create_atoms CPU = 0.00041914 secs 359 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.18867 5.47006 5.13137 Created 359 atoms create_atoms CPU = 0.000231981 secs 359 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 = 5 26 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 697 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 = 5 26 2 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) = 4.578 | 4.578 | 4.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2863.0599 0 -2863.0599 23283.844 461 0 -2938.0553 0 -2938.0553 -29120.019 Loop time of 2.17571 on 1 procs for 461 steps with 697 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2863.05993619 -2938.05255368 -2938.05529059 Force two-norm initial, final = 80.0965 0.223423 Force max component initial, final = 15.6872 0.110761 Final line search alpha, max atom move = 1 0.110761 Iterations, force evaluations = 461 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0976 | 2.0976 | 2.0976 | 0.0 | 96.41 Neigh | 0.026887 | 0.026887 | 0.026887 | 0.0 | 1.24 Comm | 0.033113 | 0.033113 | 0.033113 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01806 | | | 0.83 Nlocal: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5261 ave 5261 max 5261 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: 105890 ave 105890 max 105890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105890 Ave neighs/atom = 151.923 Neighbor list builds = 9 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 : 461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.959 | 4.959 | 4.959 Mbytes Step Temp E_pair E_mol TotEng Press Volume 461 0 -2938.0553 0 -2938.0553 -29120.019 8408.1666 480 0 -2942.912 0 -2942.912 18213.374 8135.6761 Loop time of 0.0613792 on 1 procs for 19 steps with 697 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2938.05529059 -2942.91133258 -2942.91204322 Force two-norm initial, final = 408.256 2.09182 Force max component initial, final = 296.871 0.935413 Final line search alpha, max atom move = 0.000294991 0.000275938 Iterations, force evaluations = 19 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058257 | 0.058257 | 0.058257 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002421 | | | 3.94 Nlocal: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5235 ave 5235 max 5235 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: 105706 ave 105706 max 105706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105706 Ave neighs/atom = 151.659 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 = 5 26 2 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) = 5.097 | 5.097 | 5.097 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2942.912 0 -2942.912 18213.374 Loop time of 1.90735e-06 on 1 procs for 0 steps with 697 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: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371 ave 5371 max 5371 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: 108102 ave 108102 max 108102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108102 Ave neighs/atom = 155.096 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) = 5.097 | 5.097 | 5.097 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 -2942.912 -2942.912 16.765287 96.280359 5.0401674 18213.374 18213.374 -181.46845 54746.079 75.510444 2.2276262 1537.0591 Loop time of 1.90735e-06 on 1 procs for 0 steps with 697 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: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371 ave 5371 max 5371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54051 ave 54051 max 54051 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108102 ave 108102 max 108102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108102 Ave neighs/atom = 155.096 Neighbor list builds = 0 Dangerous builds = 0 697 -2942.91187704563 eV 2.22762624884577 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02