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 = 2.8510000 2.8510000 2.8510000 Created orthogonal box = (0.0000000 -40.119977 0.0000000) to (9.4556974 40.119977 4.0319229) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2980443 4.8626820 4.0319229 Created 134 atoms create_atoms CPU = 0.000 seconds 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2980443 4.8626820 4.0319229 Created 134 atoms create_atoms CPU = 0.000 seconds 134 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 ghost atom cutoff = 6 binsize = 3, bins = 4 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 260 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1106.2113 0 -1106.2113 -7449.4494 32 0 -1111.6607 0 -1111.6607 -19366.807 Loop time of 0.231357 on 1 procs for 32 steps with 260 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 = -1106.21129984809 -1111.65979445375 -1111.66072471989 Force two-norm initial, final = 6.3149861 0.080008991 Force max component initial, final = 2.3616182 0.010099497 Final line search alpha, max atom move = 1.0000000 0.010099497 Iterations, force evaluations = 32 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2293 | 0.2293 | 0.2293 | 0.0 | 99.11 Neigh | 0.0006848 | 0.0006848 | 0.0006848 | 0.0 | 0.30 Comm | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005553 | | | 0.24 Nlocal: 260.000 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2102.00 ave 2102 max 2102 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: 16720.0 ave 16720 max 16720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16720 Ave neighs/atom = 64.307692 Neighbor list builds = 1 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -1111.6607 0 -1111.6607 -19366.807 3059.1196 43 0 -1111.9211 0 -1111.9211 -6450.2381 3035.4523 Loop time of 0.0611281 on 1 procs for 11 steps with 260 atoms 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1111.66072471989 -1111.92066433824 -1111.92114733159 Force two-norm initial, final = 51.906833 0.30103033 Force max component initial, final = 51.432773 0.17200499 Final line search alpha, max atom move = 0.00070351387 0.00012100790 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060365 | 0.060365 | 0.060365 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001651 | 0.0001651 | 0.0001651 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005982 | | | 0.98 Nlocal: 260.000 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2095.00 ave 2095 max 2095 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: 16720.0 ave 16720 max 16720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16720 Ave neighs/atom = 64.307692 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 ghost atom cutoff = 6 binsize = 3, bins = 4 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1111.9211 0 -1111.9211 -6450.2381 Loop time of 1.8e-06 on 1 procs for 0 steps with 260 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 260.000 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153.00 ave 2153 max 2153 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: 16720.0 ave 16720 max 16720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16720 Ave neighs/atom = 64.307692 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) = 4.557 | 4.557 | 4.557 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 -1111.9211 -1111.9211 9.3579945 80.239955 4.0424992 -6450.2381 -6450.2381 -89.849823 -19171.637 -89.227776 2.4170125 233.30143 Loop time of 1.9e-06 on 1 procs for 0 steps with 260 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 260.000 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2153.00 ave 2153 max 2153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8360.00 ave 8360 max 8360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16720.0 ave 16720 max 16720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16720 Ave neighs/atom = 64.307692 Neighbor list builds = 0 Dangerous builds = 0 260 -1111.92114733159 eV 2.41701250402886 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00