LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -46.720062 0.0000000) to (16.516791 46.720062 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0061059 5.3086978 4.9800000 Created 360 atoms create_atoms CPU = 0.001 seconds 360 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0061059 5.3086978 4.9800000 Created 360 atoms create_atoms CPU = 0.001 seconds 360 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 704 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 5 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3118.5034 0 -3118.5034 8125.9311 36 0 -3127.3944 0 -3127.3944 4062.2074 Loop time of 2.58033 on 1 procs for 36 steps with 704 atoms 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3118.50338122702 -3127.39308086764 -3127.3944349294 Force two-norm initial, final = 18.556082 0.096583834 Force max component initial, final = 3.1150063 0.0087238941 Final line search alpha, max atom move = 1.0000000 0.0087238941 Iterations, force evaluations = 36 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5757 | 2.5757 | 2.5757 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002853 | 0.002853 | 0.002853 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00178 | | | 0.07 Nlocal: 704.000 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5240.00 ave 5240 max 5240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94352.0 ave 94352 max 94352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94352 Ave neighs/atom = 134.02273 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -3127.3944 0 -3127.3944 4062.2074 7685.7885 37 0 -3127.3975 0 -3127.3975 2727.1782 7691.3126 Loop time of 0.0743301 on 1 procs for 1 steps with 704 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3127.3944349294 -3127.3944349294 -3127.39750892037 Force two-norm initial, final = 10.348644 2.7347574 Force max component initial, final = 10.060160 2.6615869 Final line search alpha, max atom move = 9.9402000e-05 0.00026456706 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07306 | 0.07306 | 0.07306 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.47e-05 | 9.47e-05 | 9.47e-05 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001175 | | | 1.58 Nlocal: 704.000 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5312.00 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94016.0 ave 94016 max 94016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94016 Ave neighs/atom = 133.54545 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.705 | 4.705 | 4.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3127.3975 0 -3127.3975 2727.1782 Loop time of 2.30013e-06 on 1 procs for 0 steps with 704 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 704.000 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5312.00 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94016.0 ave 94016 max 94016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94016 Ave neighs/atom = 133.54545 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) = 4.705 | 4.705 | 4.705 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 -3127.3975 -3127.3975 16.519096 93.440124 4.9828839 2727.1782 2727.1782 -554.51226 8606.6698 129.37719 2.3601258 219.67575 Loop time of 3.20002e-06 on 1 procs for 0 steps with 704 atoms 156.2% 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 | | 3.2e-06 | | |100.00 Nlocal: 704.000 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5312.00 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47008.0 ave 47008 max 47008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94016.0 ave 94016 max 94016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94016 Ave neighs/atom = 133.54545 Neighbor list builds = 0 Dangerous builds = 0 704 -3127.39750892037 eV 2.36012580710616 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02