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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -37.4872 0) to (17.6703 37.4872 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.72006 4.60334 4.05384 Created 229 atoms create_atoms CPU = 0.000281096 secs 229 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.72006 4.60334 4.05384 Created 229 atoms create_atoms CPU = 0.000146866 secs 229 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 7 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 452 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1917.7411 0 -1917.7411 5874.0188 68 0 -1936.8187 0 -1936.8187 -3558.801 Loop time of 0.066421 on 1 procs for 68 steps with 452 atoms 105.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1917.7411493 -1936.81679895 -1936.81868051 Force two-norm initial, final = 35.4468 0.157199 Force max component initial, final = 11.5916 0.0427099 Final line search alpha, max atom move = 1 0.0427099 Iterations, force evaluations = 68 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061772 | 0.061772 | 0.061772 | 0.0 | 93.00 Neigh | 0.001056 | 0.001056 | 0.001056 | 0.0 | 1.59 Comm | 0.0022285 | 0.0022285 | 0.0022285 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001365 | | | 2.05 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2988 ave 2988 max 2988 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: 26810 ave 26810 max 26810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26810 Ave neighs/atom = 59.3142 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -1936.8187 0 -1936.8187 -3558.801 5370.6132 70 0 -1936.8267 0 -1936.8267 -1263.9887 5363.7096 Loop time of 0.00207996 on 1 procs for 2 steps with 452 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1936.81868051 -1936.82620295 -1936.82668549 Force two-norm initial, final = 14.4475 0.164254 Force max component initial, final = 12.915 0.0438962 Final line search alpha, max atom move = 0.000559642 2.45661e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017953 | 0.0017953 | 0.0017953 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002153 | | | 10.35 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2940 ave 2940 max 2940 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: 26746 ave 26746 max 26746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26746 Ave neighs/atom = 59.1726 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.593 | 4.593 | 4.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1936.8267 0 -1936.8267 -1263.9887 Loop time of 1.19209e-06 on 1 procs for 0 steps with 452 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 | | 1.192e-06 | | |100.00 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2940 ave 2940 max 2940 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: 26806 ave 26806 max 26806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26806 Ave neighs/atom = 59.3053 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) = 4.593 | 4.593 | 4.593 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 -1936.8267 -1936.8267 17.66857 74.974435 4.0490269 -1263.9887 -1263.9887 -4.526057 -3790.0589 2.6188562 2.2807853 334.13042 Loop time of 9.53674e-07 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13403 ave 13403 max 13403 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26806 ave 26806 max 26806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26806 Ave neighs/atom = 59.3053 Neighbor list builds = 0 Dangerous builds = 0 452 -1936.82668549364 eV 2.28078533227973 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00