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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -38.9529 0) to (27.5414 38.9529 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.17295 5.31129 4.79435 Created 266 atoms create_atoms CPU = 0.000199795 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.17295 5.31129 4.79435 Created 266 atoms create_atoms CPU = 9.70364e-05 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 8 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 524 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.1 | 12.1 | 12.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13620.582 0 -13620.582 3312928.9 629 0 -19200.884 0 -19200.884 -514807.91 Loop time of 6.37573 on 1 procs for 629 steps with 524 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 = -13620.5823456 -19200.8682535 -19200.8843836 Force two-norm initial, final = 15577.9 2.09344 Force max component initial, final = 6072.62 0.656379 Final line search alpha, max atom move = 0.113517 0.0745099 Iterations, force evaluations = 629 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.76 | 5.76 | 5.76 | 0.0 | 90.34 Neigh | 0.45746 | 0.45746 | 0.45746 | 0.0 | 7.17 Comm | 0.13084 | 0.13084 | 0.13084 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02739 | | | 0.43 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19526 ave 19526 max 19526 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: 958622 ave 958622 max 958622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 958622 Ave neighs/atom = 1829.43 Neighbor list builds = 24 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 : 629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.11 | 12.11 | 12.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 629 0 -19200.884 0 -19200.884 -514807.91 10286.927 659 0 -19305.515 0 -19305.515 -248750.51 10136.41 Loop time of 0.190681 on 1 procs for 30 steps with 524 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19200.8843836 -19305.5060503 -19305.5154448 Force two-norm initial, final = 6177.39 42.6275 Force max component initial, final = 5858.43 20.1752 Final line search alpha, max atom move = 1.74521e-05 0.000352099 Iterations, force evaluations = 30 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17793 | 0.17793 | 0.17793 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036047 | 0.0036047 | 0.0036047 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009146 | | | 4.80 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19526 ave 19526 max 19526 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: 958526 ave 958526 max 958526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 958526 Ave neighs/atom = 1829.25 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 8 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.61 | 11.61 | 11.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19305.515 0 -19305.515 -248750.51 Loop time of 2.14577e-06 on 1 procs for 0 steps with 524 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 | | 2.146e-06 | | |100.00 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17800 ave 17800 max 17800 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: 978640 ave 978640 max 978640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978640 Ave neighs/atom = 1867.63 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) = 11.61 | 11.61 | 11.61 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 -19305.515 -19305.515 26.772488 77.90573 4.8598856 -248750.51 -248750.51 -3099.8821 -741172.72 -1978.9166 2.7923737 4603.0763 Loop time of 2.14577e-06 on 1 procs for 0 steps with 524 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 | | 2.146e-06 | | |100.00 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17800 ave 17800 max 17800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 489320 ave 489320 max 489320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978640 ave 978640 max 978640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978640 Ave neighs/atom = 1867.63 Neighbor list builds = 0 Dangerous builds = 0 524 -19305.5154448101 eV 2.79237369382343 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06