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 -33.885977 0.0000000) to (41.498170 33.885977 7.0144710) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7426480 4.3564003 4.6763140 Created 841 atoms create_atoms CPU = 0.001 seconds 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7426480 4.3564003 4.6763140 Created 841 atoms create_atoms CPU = 0.001 seconds 841 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 22 3 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 1663 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6963.5934 0 -6963.5934 17749.689 83 0 -7091.9504 0 -7091.9504 -7544.8987 Loop time of 7.702 on 1 procs for 83 steps with 1663 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 = -6963.59335761746 -7091.94447877744 -7091.95037934963 Force two-norm initial, final = 136.11205 0.25470961 Force max component initial, final = 20.442589 0.074978956 Final line search alpha, max atom move = 0.65787928 0.049327101 Iterations, force evaluations = 83 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6824 | 7.6824 | 7.6824 | 0.0 | 99.75 Neigh | 0.0095814 | 0.0095814 | 0.0095814 | 0.0 | 0.12 Comm | 0.0046117 | 0.0046117 | 0.0046117 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005406 | | | 0.07 Nlocal: 1663.00 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 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: 154986.0 ave 154986 max 154986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154986 Ave neighs/atom = 93.196633 Neighbor list builds = 2 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.063 | 5.063 | 5.063 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -7091.9504 0 -7091.9504 -7544.8987 19727.583 86 0 -7092.1269 0 -7092.1269 -1205.3179 19653.637 Loop time of 0.286812 on 1 procs for 3 steps with 1663 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 = -7091.95037934964 -7092.1216805874 -7092.12689063364 Force two-norm initial, final = 128.62369 5.9699752 Force max component initial, final = 107.61655 5.9326663 Final line search alpha, max atom move = 4.9569826e-05 0.00029408124 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28596 | 0.28596 | 0.28596 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001586 | 0.0001586 | 0.0001586 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006893 | | | 0.24 Nlocal: 1663.00 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5655.00 ave 5655 max 5655 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: 155506.0 ave 155506 max 155506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155506 Ave neighs/atom = 93.509321 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.201 | 5.201 | 5.201 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7092.1269 0 -7092.1269 -1205.3179 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1663 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: 1663.00 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656.00 ave 5656 max 5656 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: 164234.0 ave 164234 max 164234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164234 Ave neighs/atom = 98.757667 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) = 5.201 | 5.201 | 5.201 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 -7092.1269 -7092.1269 41.446664 67.771955 6.9968624 -1205.3179 -1205.3179 483.03432 -4049.5946 -49.39344 2.2857978 1637.6489 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1663 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 | | 2.4e-06 | | |100.00 Nlocal: 1663.00 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656.00 ave 5656 max 5656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82117.0 ave 82117 max 82117 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164234.0 ave 164234 max 164234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164234 Ave neighs/atom = 98.757667 Neighbor list builds = 0 Dangerous builds = 0 1663 -7092.12689063364 eV 2.28579783342102 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08