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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -43.336793 0.0000000) to (15.320594 43.336793 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1068645 6.0184975 5.1068645 Created 292 atoms create_atoms CPU = 0.001 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1068645 6.0184975 5.1068645 Created 292 atoms create_atoms CPU = 0.001 seconds 292 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 = 5 28 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 568 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 = 5 28 2 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) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2388.7975 0 -2388.7975 -2976.027 22 0 -2399.7529 0 -2399.7529 -15933.743 Loop time of 0.293267 on 1 procs for 22 steps with 568 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 = -2388.79748932988 -2399.7508025361 -2399.75286092782 Force two-norm initial, final = 12.218546 0.13046362 Force max component initial, final = 3.1102203 0.023271898 Final line search alpha, max atom move = 1.0000000 0.023271898 Iterations, force evaluations = 22 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29176 | 0.29176 | 0.29176 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001115 | 0.001115 | 0.001115 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003969 | | | 0.14 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3875.00 ave 3875 max 3875 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: 48400.0 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 85.211268 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -2399.7529 0 -2399.7529 -15933.743 6781.3584 37 0 -2400.3352 0 -2400.3352 94.849156 6715.9335 Loop time of 0.155648 on 1 procs for 15 steps with 568 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 = -2399.75286092782 -2400.33477174098 -2400.33522740546 Force two-norm initial, final = 103.74896 3.7988982 Force max component initial, final = 95.929361 2.7488796 Final line search alpha, max atom move = 0.033498058 0.092082128 Iterations, force evaluations = 15 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15432 | 0.15432 | 0.15432 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003148 | 0.0003148 | 0.0003148 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001013 | | | 0.65 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3875.00 ave 3875 max 3875 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: 48432.0 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 85.267606 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 = 5 28 2 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) = 4.648 | 4.648 | 4.648 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2400.3352 0 -2400.3352 94.849156 Loop time of 1.80001e-06 on 1 procs for 0 steps with 568 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: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309.00 ave 3309 max 3309 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: 48624.0 ave 48624 max 48624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48624 Ave neighs/atom = 85.605634 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) = 4.648 | 4.648 | 4.648 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 -2400.3352 -2400.3352 15.103775 86.673587 5.1301978 94.849156 94.849156 609.80983 -984.04093 658.77857 2.3721462 420.30966 Loop time of 1.70001e-06 on 1 procs for 0 steps with 568 atoms 176.5% 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 | | 1.7e-06 | | |100.00 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309.00 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24312.0 ave 24312 max 24312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48624.0 ave 48624 max 48624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48624 Ave neighs/atom = 85.605634 Neighbor list builds = 0 Dangerous builds = 0 568 -2400.33522740546 eV 2.3721462243882 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00