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 = 3.52 3.52 3.52 Created orthogonal box = (0 -35.5538 0) to (25.1378 35.5538 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43609 5.57651 4.97803 Created 410 atoms create_atoms CPU = 0.000222206 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43609 5.57651 4.97803 Created 410 atoms create_atoms CPU = 0.000116825 secs 410 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 21 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 804 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3542.9182 0 -3542.9182 4111.8645 26 0 -3558.1471 0 -3558.1471 -10156.895 Loop time of 0.0755861 on 1 procs for 26 steps with 804 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3542.91816695 -3558.14453747 -3558.14710167 Force two-norm initial, final = 32.9826 0.178725 Force max component initial, final = 8.59652 0.0372647 Final line search alpha, max atom move = 1 0.0372647 Iterations, force evaluations = 26 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073407 | 0.073407 | 0.073407 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001035 | | | 1.37 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 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: 105268 ave 105268 max 105268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105268 Ave neighs/atom = 130.93 Neighbor list builds = 0 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -3558.1471 0 -3558.1471 -10156.895 8898.1781 32 0 -3558.3087 0 -3558.3087 -2091.0799 8857.3214 Loop time of 0.0174458 on 1 procs for 6 steps with 804 atoms 114.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.14710167 -3558.30830341 -3558.30874154 Force two-norm initial, final = 71.135 2.10976 Force max component initial, final = 64.6932 2.08117 Final line search alpha, max atom move = 0.000281938 0.00058676 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016397 | 0.016397 | 0.016397 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008368 | | | 4.80 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 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: 105616 ave 105616 max 105616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105616 Ave neighs/atom = 131.363 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.076 | 5.076 | 5.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3558.3087 0 -3558.3087 -2091.0799 Loop time of 9.53674e-07 on 1 procs for 0 steps with 804 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: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 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: 105680 ave 105680 max 105680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105680 Ave neighs/atom = 131.443 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) = 5.076 | 5.076 | 5.076 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 -3558.3087 -3558.3087 25.006018 71.107551 4.9812936 -2091.0799 -2091.0799 -21.487956 -6628.4547 376.70295 2.2691998 480.76745 Loop time of 2.14577e-06 on 1 procs for 0 steps with 804 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: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4299 ave 4299 max 4299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52840 ave 52840 max 52840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105680 ave 105680 max 105680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105680 Ave neighs/atom = 131.443 Neighbor list builds = 0 Dangerous builds = 0 804 -3558.30874154153 eV 2.26919979720631 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00