LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -79.1548 0) to (79.1508 79.1548 3.98756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62493 5.62493 3.98756 Created 1578 atoms create_atoms CPU = 0.000550032 secs 1578 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62493 5.62493 3.98756 Created 1578 atoms create_atoms CPU = 0.000406981 secs 1578 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 20 40 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 3120 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 20 40 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.54 | 10.54 | 10.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10518.015 0 -10518.015 -764.12913 336 0 -10555.712 0 -10555.712 -8062.0231 Loop time of 5.56492 on 1 procs for 336 steps with 3120 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10518.0152681 -10555.7124841 -10555.7124841 Force two-norm initial, final = 20.2435 4.15317e-05 Force max component initial, final = 5.08858 6.45715e-06 Final line search alpha, max atom move = 1 6.45715e-06 Iterations, force evaluations = 336 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4215 | 5.4215 | 5.4215 | 0.0 | 97.42 Neigh | 0.042251 | 0.042251 | 0.042251 | 0.0 | 0.76 Comm | 0.061509 | 0.061509 | 0.061509 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03969 | | | 0.71 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17475 ave 17475 max 17475 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: 428928 ave 428928 max 428928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428928 Ave neighs/atom = 137.477 Neighbor list builds = 4 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 : 336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 336 0 -10555.712 0 -10555.712 -8062.0231 49965.393 1145 0 -10556.393 0 -10556.393 -2217.6331 49647.757 Loop time of 15.2724 on 1 procs for 809 steps with 3120 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10555.7124841 -10556.3929526 -10556.3929526 Force two-norm initial, final = 271.739 0.00558586 Force max component initial, final = 213.384 0.00503269 Final line search alpha, max atom move = 0.0197745 9.95189e-05 Iterations, force evaluations = 809 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.575 | 14.575 | 14.575 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5459 | | | 3.57 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17460 ave 17460 max 17460 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: 429040 ave 429040 max 429040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429040 Ave neighs/atom = 137.513 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 20 40 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10556.393 0 -10556.393 -2217.6331 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3120 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 | | 9.537e-07 | | |100.00 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17470 ave 17470 max 17470 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: 429120 ave 429120 max 429120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429120 Ave neighs/atom = 137.538 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.05 | 10.05 | 10.05 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 -10556.393 -10556.393 79.145998 158.30953 3.9624483 -2217.6331 -2217.6331 0.074705806 -6652.8126 -0.16138668 2.5593252 352.33113 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3120 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 | | 9.537e-07 | | |100.00 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17470 ave 17470 max 17470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214560 ave 214560 max 214560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429120 ave 429120 max 429120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429120 Ave neighs/atom = 137.538 Neighbor list builds = 0 Dangerous builds = 0 3120 -4909.19295257164 eV 2.55932520806984 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21