LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -54.1792 0) to (38.308 54.1792 5.07401) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.04863 6.17792 5.07401 Created 916 atoms create_atoms CPU = 0.000873089 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.04863 6.17792 5.07401 Created 916 atoms create_atoms CPU = 0.000640869 secs 916 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 10 27 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 8.29999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 6.001 | 6.001 | 6.001 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6331.6172 0 -6331.6172 10605.819 33 0 -6381.3929 0 -6381.3929 -1909.4708 Loop time of 1.26616 on 1 procs for 33 steps with 1816 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6331.61724409 -6381.3870214 -6381.39289062 Force two-norm initial, final = 64.4964 0.235938 Force max component initial, final = 15.8147 0.0205392 Final line search alpha, max atom move = 1 0.0205392 Iterations, force evaluations = 33 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2499 | 1.2499 | 1.2499 | 0.0 | 98.71 Neigh | 0.0094142 | 0.0094142 | 0.0094142 | 0.0 | 0.74 Comm | 0.0042937 | 0.0042937 | 0.0042937 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00258 | | | 0.20 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11639 ave 11639 max 11639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363136 ave 363136 max 363136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363136 Ave neighs/atom = 199.965 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.001 | 6.001 | 6.001 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -6381.3929 0 -6381.3929 -1909.4708 21062.193 34 0 -6381.3984 0 -6381.3984 -915.78338 21047.411 Loop time of 0.073632 on 1 procs for 1 steps with 1816 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6381.39289062 -6381.39289062 -6381.3983936 Force two-norm initial, final = 22.0737 0.250788 Force max component initial, final = 15.9788 0.0796974 Final line search alpha, max atom move = 6.25831e-05 4.98771e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072935 | 0.072935 | 0.072935 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005019 | | | 0.68 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11657 ave 11657 max 11657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363248 ave 363248 max 363248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363248 Ave neighs/atom = 200.026 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 6.139 | 6.139 | 6.139 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6381.3984 0 -6381.3984 -915.78338 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1816 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11657 ave 11657 max 11657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363280 ave 363280 max 363280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363280 Ave neighs/atom = 200.044 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) = 6.139 | 6.139 | 6.139 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 -6381.3984 -6381.3984 38.294197 108.35847 5.072276 -915.78338 -915.78338 -6.0645645 -2739.8389 -1.4466748 2.3642928 658.68039 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1816 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11657 ave 11657 max 11657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181640 ave 181640 max 181640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363280 ave 363280 max 363280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363280 Ave neighs/atom = 200.044 Neighbor list builds = 0 Dangerous builds = 0 1816 -6381.39839359809 eV 2.36429280311451 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01