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 = 3.615 3.615 3.615 Created orthogonal box = (0 -59.1837 0) to (41.8467 59.1837 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24577 5.74135 5.11238 Created 1078 atoms create_atoms CPU = 0.00080514 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24577 5.74135 5.11238 Created 1078 atoms create_atoms CPU = 0.000708818 secs 1078 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 14 37 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 6.42838 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2142 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 14 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 5.233 | 5.233 | 5.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7483.2224 0 -7483.2224 4211.5559 55 0 -7514.9127 0 -7514.9127 4806.607 Loop time of 0.403856 on 1 procs for 55 steps with 2142 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7483.22243955 -7514.90682969 -7514.91265441 Force two-norm initial, final = 22.576 0.192434 Force max component initial, final = 2.72649 0.0214362 Final line search alpha, max atom move = 1 0.0214362 Iterations, force evaluations = 55 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38854 | 0.38854 | 0.38854 | 0.0 | 96.21 Neigh | 0.0046139 | 0.0046139 | 0.0046139 | 0.0 | 1.14 Comm | 0.0060184 | 0.0060184 | 0.0060184 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004686 | | | 1.16 Nlocal: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8757 ave 8757 max 8757 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: 184848 ave 184848 max 184848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184848 Ave neighs/atom = 86.2969 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.234 | 5.234 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -7514.9127 0 -7514.9127 4806.607 25323.077 59 0 -7515.0594 0 -7515.0594 782.12769 25390.235 Loop time of 0.0285928 on 1 procs for 4 steps with 2142 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7514.91265441 -7515.05874468 -7515.05939936 Force two-norm initial, final = 117.108 0.338657 Force max component initial, final = 111.21 0.141957 Final line search alpha, max atom move = 0.000122964 1.74556e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026958 | 0.026958 | 0.026958 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001282 | | | 4.48 Nlocal: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8750 ave 8750 max 8750 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: 184944 ave 184944 max 184944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184944 Ave neighs/atom = 86.3417 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 14 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 5.371 | 5.371 | 5.371 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7515.0594 0 -7515.0594 782.12769 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2142 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 | | 9.537e-07 | | |100.00 Nlocal: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743 ave 8743 max 8743 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: 184844 ave 184844 max 184844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184844 Ave neighs/atom = 86.2951 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) = 5.371 | 5.371 | 5.371 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 -7515.0594 -7515.0594 41.958991 118.36745 5.1122182 782.12769 782.12769 -8.9818536 2361.9343 -6.5693444 2.3327948 990.83735 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2142 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 | | 9.537e-07 | | |100.00 Nlocal: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743 ave 8743 max 8743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92422 ave 92422 max 92422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184844 ave 184844 max 184844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184844 Ave neighs/atom = 86.2951 Neighbor list builds = 0 Dangerous builds = 0 2142 -7515.05939936321 eV 2.33279475951206 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00