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 = 3.56201 3.56201 3.56201 Created orthogonal box = (0 -68.1488 0) to (39.3437 68.1488 6.16958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8048 5.2133 6.16958 Created 1466 atoms create_atoms CPU = 0.000859022 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8048 5.2133 6.16958 Created 1466 atoms create_atoms CPU = 0.000730038 secs 1466 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 11 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2904 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.596 | 6.596 | 6.596 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12637.81 0 -12637.81 10030.25 80 0 -12739.483 0 -12739.483 -495.64301 Loop time of 1.28854 on 1 procs for 80 steps with 2904 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12637.8099762 -12739.4732229 -12739.4832439 Force two-norm initial, final = 127.897 0.503707 Force max component initial, final = 24.3937 0.0851894 Final line search alpha, max atom move = 0.923191 0.0786461 Iterations, force evaluations = 80 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2481 | 1.2481 | 1.2481 | 0.0 | 96.86 Neigh | 0.019291 | 0.019291 | 0.019291 | 0.0 | 1.50 Comm | 0.012066 | 0.012066 | 0.012066 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009091 | | | 0.71 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11677 ave 11677 max 11677 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: 402580 ave 402580 max 402580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402580 Ave neighs/atom = 138.629 Neighbor list builds = 2 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.596 | 6.596 | 6.596 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -12739.483 0 -12739.483 -495.64301 33084.022 83 0 -12739.584 0 -12739.584 -1813.5006 33113.548 Loop time of 0.0312719 on 1 procs for 3 steps with 2904 atoms 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12739.4832439 -12739.582844 -12739.5838494 Force two-norm initial, final = 91.5985 3.15834 Force max component initial, final = 89.7879 2.9921 Final line search alpha, max atom move = 9.43717e-05 0.000282369 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030058 | 0.030058 | 0.030058 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009222 | | | 2.95 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11685 ave 11685 max 11685 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: 402544 ave 402544 max 402544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402544 Ave neighs/atom = 138.617 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.733 | 6.733 | 6.733 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12739.584 0 -12739.584 -1813.5006 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11692 ave 11692 max 11692 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: 402468 ave 402468 max 402468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402468 Ave neighs/atom = 138.591 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) = 6.733 | 6.733 | 6.733 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 -12739.584 -12739.584 39.301988 136.29756 6.1816315 -1813.5006 -1813.5006 -38.764927 -5546.7902 145.05335 2.324634 1235.0843 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11692 ave 11692 max 11692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201234 ave 201234 max 201234 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402468 ave 402468 max 402468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402468 Ave neighs/atom = 138.591 Neighbor list builds = 0 Dangerous builds = 0 2904 -12739.5838494032 eV 2.324633997243 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01