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 = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -57.1982 0) to (57.1942 57.1982 3.99462) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74293 4.74293 3.99462 Created 822 atoms create_atoms CPU = 0.000227928 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74293 4.74293 3.99462 Created 822 atoms create_atoms CPU = 0.000118017 secs 822 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 16 31 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1620 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 16 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.53 | 5.53 | 5.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5289.3499 0 -5289.3499 882.25957 131 0 -5306.0668 0 -5306.0668 -2787.4844 Loop time of 2.83189 on 1 procs for 131 steps with 1620 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5289.34994576 -5306.06675175 -5306.06675175 Force two-norm initial, final = 15.645 0.00831165 Force max component initial, final = 3.29902 0.00194941 Final line search alpha, max atom move = 0.00012207 2.37965e-07 Iterations, force evaluations = 131 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8041 | 2.8041 | 2.8041 | 0.0 | 99.02 Neigh | 0.003691 | 0.003691 | 0.003691 | 0.0 | 0.13 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009006 | | | 0.32 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9966 ave 9966 max 9966 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: 211564 ave 211564 max 211564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211564 Ave neighs/atom = 130.595 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 : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.53 | 5.53 | 5.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -5306.0668 0 -5306.0668 -2787.4844 26136.023 164 0 -5306.1924 0 -5306.1924 -536.21465 25984.511 Loop time of 0.999089 on 1 procs for 33 steps with 1620 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5306.06675175 -5306.19237004 -5306.19237004 Force two-norm initial, final = 58.2655 0.622614 Force max component initial, final = 45.2411 0.586519 Final line search alpha, max atom move = 2.95682e-08 1.73423e-08 Iterations, force evaluations = 33 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97825 | 0.97825 | 0.97825 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048108 | 0.0048108 | 0.0048108 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01603 | | | 1.60 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9985 ave 9985 max 9985 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: 212120 ave 212120 max 212120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212120 Ave neighs/atom = 130.938 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 15 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.667 | 5.667 | 5.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5306.1924 0 -5306.1924 -536.21465 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9990 ave 9990 max 9990 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: 212480 ave 212480 max 212480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212480 Ave neighs/atom = 131.16 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) = 5.667 | 5.667 | 5.667 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 -5306.1924 -5306.1924 56.961492 114.3964 3.9876848 -536.21465 -536.21465 36.016979 -1657.3439 12.682919 2.5244741 884.3327 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9990 ave 9990 max 9990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106240 ave 106240 max 106240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212480 ave 212480 max 212480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212480 Ave neighs/atom = 131.16 Neighbor list builds = 0 Dangerous builds = 0 1620 -5306.19237003672 eV 2.5244740945093 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03