LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -35.8568 0) to (25.3526 35.8568 3.98378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69493 4.86906 3.98378 Created 326 atoms create_atoms CPU = 0.000560999 secs 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69493 4.86906 3.98378 Created 326 atoms create_atoms CPU = 0.000422955 secs 326 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 ghost atom cutoff = 8 binsize = 4, bins = 7 18 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 640 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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 -2507.3772 0 -2507.3772 9775.226 323 0 -2559.5984 0 -2559.5984 60605.92 Loop time of 1.9805 on 1 procs for 323 steps with 640 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2507.37719103 -2559.5966457 -2559.59841338 Force two-norm initial, final = 68.5048 0.192553 Force max component initial, final = 22.6699 0.0575672 Final line search alpha, max atom move = 1 0.0575672 Iterations, force evaluations = 323 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9372 | 1.9372 | 1.9372 | 0.0 | 97.81 Neigh | 0.0060749 | 0.0060749 | 0.0060749 | 0.0 | 0.31 Comm | 0.025642 | 0.025642 | 0.025642 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01157 | | | 0.58 Nlocal: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 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: 115322 ave 115322 max 115322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115322 Ave neighs/atom = 180.191 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 323 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 323 0 -2559.5984 0 -2559.5984 60605.92 7243.0102 352 0 -2566.1236 0 -2566.1236 -8727.4087 7476.7055 Loop time of 0.0870268 on 1 procs for 29 steps with 640 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2559.59841338 -2566.12265505 -2566.12361853 Force two-norm initial, final = 512.237 4.48817 Force max component initial, final = 397.142 2.09475 Final line search alpha, max atom move = 0.000246025 0.000515362 Iterations, force evaluations = 29 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082756 | 0.082756 | 0.082756 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003188 | | | 3.66 Nlocal: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6056 ave 6056 max 6056 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: 115754 ave 115754 max 115754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115754 Ave neighs/atom = 180.866 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2566.1236 0 -2566.1236 -8727.4087 Loop time of 1.90735e-06 on 1 procs for 0 steps with 640 atoms 209.7% 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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5126 ave 5126 max 5126 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: 112528 ave 112528 max 112528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112528 Ave neighs/atom = 175.825 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) = 5.056 | 5.056 | 5.056 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 -2566.1236 -2566.1236 25.503353 71.713615 4.0880047 -8727.4087 -8727.4087 -451.55216 -25289.417 -441.25717 2.3000505 2655.4804 Loop time of 1.90735e-06 on 1 procs for 0 steps with 640 atoms 157.3% 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: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5126 ave 5126 max 5126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56264 ave 56264 max 56264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112528 ave 112528 max 112528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112528 Ave neighs/atom = 175.825 Neighbor list builds = 0 Dangerous builds = 0 640 -2566.12361853093 eV 2.30005045675008 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02