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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -46.177765 0.0000000) to (23.087451 46.177765 2.8636458) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9071070 3.9071070 2.8636458 Created 261 atoms create_atoms CPU = 0.000 seconds 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9071070 3.9071070 2.8636458 Created 261 atoms create_atoms CPU = 0.000 seconds 261 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 29 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 518 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.489 | 4.489 | 4.489 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2188.425 0 -2188.425 15675.072 21 0 -2212.513 0 -2212.513 -18.525186 Loop time of 1.15948 on 1 procs for 21 steps with 518 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 = -2188.42497775466 -2212.51130695659 -2212.51296538686 Force two-norm initial, final = 42.024001 0.13217941 Force max component initial, final = 15.651180 0.033305617 Final line search alpha, max atom move = 1.0000000 0.033305617 Iterations, force evaluations = 21 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1578 | 1.1578 | 1.1578 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010086 | 0.0010086 | 0.0010086 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006305 | | | 0.05 Nlocal: 518.000 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4564.00 ave 4564 max 4564 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: 57312.0 ave 57312 max 57312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57312 Ave neighs/atom = 110.64093 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.489 | 4.489 | 4.489 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -2212.513 0 -2212.513 -18.525186 6106.0194 25 0 -2212.5459 0 -2212.5459 4053.947 6091.5385 Loop time of 0.166043 on 1 procs for 4 steps with 518 atoms 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.51296538686 -2212.54557226496 -2212.54589515423 Force two-norm initial, final = 25.232156 0.17175126 Force max component initial, final = 23.689356 0.081022454 Final line search alpha, max atom move = 0.00031967555 2.5900897e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16534 | 0.16534 | 0.16534 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001749 | 0.0001749 | 0.0001749 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005239 | | | 0.32 Nlocal: 518.000 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552.00 ave 4552 max 4552 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: 56556.0 ave 56556 max 56556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56556 Ave neighs/atom = 109.18147 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.627 | 4.627 | 4.627 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2212.5459 0 -2212.5459 4053.947 Loop time of 1.99999e-06 on 1 procs for 0 steps with 518 atoms 100.0% 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 | | 2e-06 | | |100.00 Nlocal: 518.000 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552.00 ave 4552 max 4552 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: 56620.0 ave 56620 max 56620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56620 Ave neighs/atom = 109.30502 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) = 4.627 | 4.627 | 4.627 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 -2212.5459 -2212.5459 23.101818 92.35553 2.8550777 4053.947 4053.947 21.323522 12145.499 -4.9816166 2.342339 223.29583 Loop time of 2.49999e-06 on 1 procs for 0 steps with 518 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 518.000 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552.00 ave 4552 max 4552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28310.0 ave 28310 max 28310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56620.0 ave 56620 max 56620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56620 Ave neighs/atom = 109.30502 Neighbor list builds = 0 Dangerous builds = 0 518 -2212.54589515423 eV 2.34233900344292 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01