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 = 3.615 3.615 3.615 Created orthogonal box = (0 -41.8503 0) to (29.5901 41.8503 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74135 6.24577 5.11238 Created 538 atoms create_atoms CPU = 0.000478983 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74135 6.24577 5.11238 Created 538 atoms create_atoms CPU = 0.000339985 secs 538 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 10 27 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 6.42838 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1064 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 4.62 | 4.62 | 4.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3715.4943 0 -3715.4943 1348.2159 69 0 -3733.4233 0 -3733.4233 -4426.5873 Loop time of 0.244364 on 1 procs for 69 steps with 1064 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3715.4943435 -3733.41968368 -3733.42334913 Force two-norm initial, final = 13.8506 0.155781 Force max component initial, final = 3.73878 0.0248372 Final line search alpha, max atom move = 1 0.0248372 Iterations, force evaluations = 69 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22965 | 0.22965 | 0.22965 | 0.0 | 93.98 Neigh | 0.0068769 | 0.0068769 | 0.0068769 | 0.0 | 2.81 Comm | 0.0047133 | 0.0047133 | 0.0047133 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003128 | | | 1.28 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5554 ave 5554 max 5554 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: 91528 ave 91528 max 91528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91528 Ave neighs/atom = 86.0226 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.62 | 4.62 | 4.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -3733.4233 0 -3733.4233 -4426.5873 12661.859 72 0 -3733.4967 0 -3733.4967 36.815962 12626.125 Loop time of 0.00883293 on 1 procs for 3 steps with 1064 atoms 113.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3733.42334913 -3733.49433622 -3733.49668235 Force two-norm initial, final = 62.1671 1.46962 Force max component initial, final = 53.7547 1.15795 Final line search alpha, max atom move = 0.000170621 0.000197571 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008265 | 0.008265 | 0.008265 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004294 | | | 4.86 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5539 ave 5539 max 5539 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: 91568 ave 91568 max 91568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91568 Ave neighs/atom = 86.0602 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 4.758 | 4.758 | 4.758 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3733.4967 0 -3733.4967 36.815962 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1064 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: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5554 ave 5554 max 5554 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: 91600 ave 91600 max 91600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91600 Ave neighs/atom = 86.0902 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) = 4.758 | 4.758 | 4.758 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 -3733.4967 -3733.4967 29.51956 83.700547 5.1101296 36.815962 36.815962 -146.58699 369.25306 -112.21818 2.3212359 573.00543 Loop time of 1.28746e-05 on 1 procs for 0 steps with 1064 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 | | 1.287e-05 | | |100.00 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5554 ave 5554 max 5554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45800 ave 45800 max 45800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91600 ave 91600 max 91600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91600 Ave neighs/atom = 86.0902 Neighbor list builds = 0 Dangerous builds = 0 1064 -3733.49668235464 eV 2.32123588599216 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00