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 = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -57.5679 0) to (57.5639 57.5679 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69939 5.69939 4.05018 Created 810 atoms create_atoms CPU = 0.000255108 secs 810 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69939 5.69939 4.05018 Created 810 atoms create_atoms CPU = 0.000145912 secs 810 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 14 28 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1596 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 14 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.546 | 5.546 | 5.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5689.1123 0 -5689.1123 -1485.6357 94 0 -5707.0038 0 -5707.0038 -4497.6548 Loop time of 1.05295 on 1 procs for 94 steps with 1596 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5689.11231208 -5707.0038167 -5707.0038167 Force two-norm initial, final = 13.2021 0.0105392 Force max component initial, final = 2.67733 0.00193828 Final line search alpha, max atom move = 6.10352e-05 1.18303e-07 Iterations, force evaluations = 94 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 97.03 Neigh | 0.012546 | 0.012546 | 0.012546 | 0.0 | 1.19 Comm | 0.011743 | 0.011743 | 0.011743 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006937 | | | 0.66 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10199 ave 10199 max 10199 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: 223200 ave 223200 max 223200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223200 Ave neighs/atom = 139.85 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.546 | 5.546 | 5.546 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -5707.0038 0 -5707.0038 -4497.6548 26843.252 99 0 -5707.2128 0 -5707.2128 -497.99248 26702.429 Loop time of 0.276954 on 1 procs for 5 steps with 1596 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5707.0038167 -5707.21277426 -5707.21277426 Force two-norm initial, final = 103.275 3.60043 Force max component initial, final = 81.2011 2.97306 Final line search alpha, max atom move = 4.98298e-10 1.48147e-09 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26576 | 0.26576 | 0.26576 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025554 | 0.0025554 | 0.0025554 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008635 | | | 3.12 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10184 ave 10184 max 10184 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: 223376 ave 223376 max 223376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223376 Ave neighs/atom = 139.96 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 14 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.684 | 5.684 | 5.684 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5707.2128 0 -5707.2128 -497.99248 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10184 ave 10184 max 10184 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: 223440 ave 223440 max 223440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223440 Ave neighs/atom = 140 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) = 5.684 | 5.684 | 5.684 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 -5707.2128 -5707.2128 57.481303 115.13587 4.0347211 -497.99248 -497.99248 178.13086 -1793.3812 121.27291 2.578883 414.5608 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10184 ave 10184 max 10184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111720 ave 111720 max 111720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223440 ave 223440 max 223440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223440 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 1596 -5707.2112521918 eV 2.57888300706665 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01