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 = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -58.563764 0.0000000) to (11.953542 58.563764 8.8282762) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4334284 5.3236509 5.8855175 Created 530 atoms create_atoms CPU = 0.000 seconds 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4334284 5.3236509 5.8855175 Created 530 atoms create_atoms CPU = 0.000 seconds 530 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 = 4 37 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1044 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 = 4 37 3 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) = 4.607 | 4.607 | 4.607 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4321.6535 0 -4321.6535 -1244.9561 176 0 -4371.8714 0 -4371.8714 -11678.768 Loop time of 4.61112 on 1 procs for 176 steps with 1044 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 = -4321.65347230692 -4371.86752407591 -4371.87141370552 Force two-norm initial, final = 24.738065 0.21080137 Force max component initial, final = 6.8335675 0.042899216 Final line search alpha, max atom move = 0.89403601 0.038353444 Iterations, force evaluations = 176 333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5881 | 4.5881 | 4.5881 | 0.0 | 99.50 Neigh | 0.0082579 | 0.0082579 | 0.0082579 | 0.0 | 0.18 Comm | 0.0085023 | 0.0085023 | 0.0085023 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006249 | | | 0.14 Nlocal: 1044.00 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4925.00 ave 4925 max 4925 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: 97820.0 ave 97820 max 97820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97820 Ave neighs/atom = 93.697318 Neighbor list builds = 3 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 : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.608 | 4.608 | 4.608 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176 0 -4371.8714 0 -4371.8714 -11678.768 12360.371 206 0 -4377.3499 0 -4377.3499 -12742.063 12358.801 Loop time of 0.441421 on 1 procs for 30 steps with 1044 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 = -4371.87141370552 -4377.3487809577 -4377.3498683298 Force two-norm initial, final = 350.21553 2.2401611 Force max component initial, final = 270.57603 0.70846922 Final line search alpha, max atom move = 0.00028645002 0.00020294102 Iterations, force evaluations = 30 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43763 | 0.43763 | 0.43763 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007929 | 0.0007929 | 0.0007929 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002997 | | | 0.68 Nlocal: 1044.00 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4954.00 ave 4954 max 4954 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: 97944.0 ave 97944 max 97944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97944 Ave neighs/atom = 93.816092 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 = 4 37 3 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) = 5.127 | 5.127 | 5.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4377.3499 0 -4377.3499 -12742.063 Loop time of 1.80001e-06 on 1 procs for 0 steps with 1044 atoms 111.1% 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: 1044.00 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4873.00 ave 4873 max 4873 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: 100116.0 ave 100116 max 100116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100116 Ave neighs/atom = 95.896552 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) = 5.127 | 5.127 | 5.127 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 -4377.3499 -4377.3499 11.698666 117.12753 9.0194702 -12742.063 -12742.063 89.88655 -38236.32 -79.757263 2.351918 1569.5981 Loop time of 1.8999e-06 on 1 procs for 0 steps with 1044 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: 1044.00 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4873.00 ave 4873 max 4873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50058.0 ave 50058 max 50058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100116.0 ave 100116 max 100116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100116 Ave neighs/atom = 95.896552 Neighbor list builds = 0 Dangerous builds = 0 1044 -4377.3498683298 eV 2.35191798323569 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05