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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -60.995816 0.0000000) to (24.900000 60.995816 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9760000 5.2859988 5.7504086 Created 1203 atoms create_atoms CPU = 0.001 seconds 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9760000 5.2859988 5.7504086 Created 1203 atoms create_atoms CPU = 0.001 seconds 1203 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 36 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2384 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.018 | 6.018 | 6.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10542.67 0 -10542.67 3704.9345 25 0 -10575.278 0 -10575.278 -6888.1168 Loop time of 2.64253 on 1 procs for 25 steps with 2384 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10542.6699518661 -10575.268909886 -10575.2776944704 Force two-norm initial, final = 41.630229 0.30290133 Force max component initial, final = 7.1909354 0.034791192 Final line search alpha, max atom move = 1.0000000 0.034791192 Iterations, force evaluations = 25 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6283 | 2.6283 | 2.6283 | 0.0 | 99.46 Neigh | 0.0098164 | 0.0098164 | 0.0098164 | 0.0 | 0.37 Comm | 0.0022211 | 0.0022211 | 0.0022211 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002233 | | | 0.08 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 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: 316160.0 ave 316160 max 316160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316160 Ave neighs/atom = 132.61745 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.018 | 6.018 | 6.018 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -10575.278 0 -10575.278 -6888.1168 26201.09 28 0 -10575.419 0 -10575.419 -2018.0935 26132.025 Loop time of 0.378584 on 1 procs for 3 steps with 2384 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 = -10575.2776944705 -10575.4172444078 -10575.4189130227 Force two-norm initial, final = 137.58712 0.30719101 Force max component initial, final = 118.98280 0.036189027 Final line search alpha, max atom move = 9.3956864e-05 3.4002075e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37722 | 0.37722 | 0.37722 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002764 | 0.0002764 | 0.0002764 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001085 | | | 0.29 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 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: 315710.0 ave 315710 max 315710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315710 Ave neighs/atom = 132.42869 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.156 | 6.156 | 6.156 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10575.419 0 -10575.419 -2018.0935 Loop time of 2.09999e-06 on 1 procs for 0 steps with 2384 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 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: 315804.0 ave 315804 max 315804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315804 Ave neighs/atom = 132.46812 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) = 6.156 | 6.156 | 6.156 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 -10575.419 -10575.419 24.883992 121.99163 8.6084104 -2018.0935 -2018.0935 -1.4508063 -6052.4865 -0.34323103 2.3098837 653.61091 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2384 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157902.0 ave 157902 max 157902 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315804.0 ave 315804 max 315804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315804 Ave neighs/atom = 132.46812 Neighbor list builds = 0 Dangerous builds = 0 2384 -10575.4189130227 eV 2.30988368946607 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03