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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -46.578 0) to (9.50711 46.578 7.02146) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.32141 4.2341 4.68097 Created 266 atoms create_atoms CPU = 0.000263929 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.32141 4.2341 4.68097 Created 266 atoms create_atoms CPU = 0.000137091 secs 266 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 3 25 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 526 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 3 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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 0 524.9334 0 524.9334 3245800.1 99 0 -2240.861 0 -2240.861 123.40021 Loop time of 0.284146 on 1 procs for 99 steps with 526 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 524.933399451 -2240.8589012 -2240.8609597 Force two-norm initial, final = 25530.3 0.171937 Force max component initial, final = 12618.1 0.0277162 Final line search alpha, max atom move = 1 0.0277162 Iterations, force evaluations = 99 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27489 | 0.27489 | 0.27489 | 0.0 | 96.74 Neigh | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.63 Comm | 0.0049086 | 0.0049086 | 0.0049086 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002554 | | | 0.90 Nlocal: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4586 ave 4586 max 4586 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: 87528 ave 87528 max 87528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87528 Ave neighs/atom = 166.403 Neighbor list builds = 1 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 : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99 0 -2240.861 0 -2240.861 123.40021 6218.5125 100 0 -2240.8616 0 -2240.8616 470.61466 6217.2829 Loop time of 0.00454903 on 1 procs for 1 steps with 526 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2240.8609597 -2240.8609597 -2240.86158841 Force two-norm initial, final = 3.07662 1.03591 Force max component initial, final = 2.78501 0.923045 Final line search alpha, max atom move = 0.000359065 0.000331433 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0043321 | 0.0043321 | 0.0043321 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001514 | | | 3.33 Nlocal: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4579 ave 4579 max 4579 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: 87448 ave 87448 max 87448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87448 Ave neighs/atom = 166.251 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 3 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.716 | 4.716 | 4.716 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2240.8616 0 -2240.8616 470.61466 Loop time of 1.19209e-06 on 1 procs for 0 steps with 526 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 | | 1.192e-06 | | |100.00 Nlocal: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4579 ave 4579 max 4579 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: 87456 ave 87456 max 87456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87456 Ave neighs/atom = 166.266 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) = 4.716 | 4.716 | 4.716 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 -2240.8616 -2240.8616 9.5035901 93.155958 7.0226705 470.61466 470.61466 112.86399 1061.0728 237.90718 2.3297936 390.13154 Loop time of 9.53674e-07 on 1 procs for 0 steps with 526 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: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4579 ave 4579 max 4579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43728 ave 43728 max 43728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87456 ave 87456 max 87456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87456 Ave neighs/atom = 166.266 Neighbor list builds = 0 Dangerous builds = 0 526 -2240.86158841373 eV 2.3297936331377 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00