LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03207 4.03207 4.03207 Created orthogonal box = (0 -74.3518 0) to (37.1739 74.3518 4.03207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.81074 4.81074 4.03207 Created 681 atoms create_atoms CPU = 0.000298023 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.81074 4.81074 4.03207 Created 681 atoms create_atoms CPU = 0.000157118 secs 681 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 39 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1351 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4507.3876 0 -4507.3876 3224.597 441 0 -4529.276 0 -4529.276 -1577.0317 Loop time of 2.72124 on 1 procs for 441 steps with 1351 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4507.38757775 -4529.27603864 -4529.27603864 Force two-norm initial, final = 30.5252 8.54651e-06 Force max component initial, final = 7.67808 2.64793e-06 Final line search alpha, max atom move = 1 2.64793e-06 Iterations, force evaluations = 441 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6533 | 2.6533 | 2.6533 | 0.0 | 97.50 Neigh | 0.003078 | 0.003078 | 0.003078 | 0.0 | 0.11 Comm | 0.040577 | 0.040577 | 0.040577 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02426 | | | 0.89 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9174 ave 9174 max 9174 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: 178270 ave 178270 max 178270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178270 Ave neighs/atom = 131.954 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 : 441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press Volume 441 0 -4529.276 0 -4529.276 -1577.0317 22288.855 1441 0 -4529.2913 0 -4529.2913 -341.54349 22254.356 Loop time of 6.80395 on 1 procs for 1000 steps with 1351 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4529.27603864 -4529.29128661 -4529.29128661 Force two-norm initial, final = 27.3374 0.000892504 Force max component initial, final = 20.8051 0.000450882 Final line search alpha, max atom move = 1 0.000450882 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3935 | 6.3935 | 6.3935 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091594 | 0.091594 | 0.091594 | 0.0 | 1.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3188 | | | 4.69 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9199 ave 9199 max 9199 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: 178306 ave 178306 max 178306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178306 Ave neighs/atom = 131.981 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.226 | 5.226 | 5.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4529.2913 0 -4529.2913 -341.54349 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9199 ave 9199 max 9199 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: 178334 ave 178334 max 178334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178334 Ave neighs/atom = 132.001 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.226 | 5.226 | 5.226 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 -4529.2913 -4529.2913 37.137405 148.70358 4.0297865 -341.54349 -341.54349 0.02571047 -1024.6886 0.032442306 2.5555106 636.30157 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9199 ave 9199 max 9199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89167 ave 89167 max 89167 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178334 ave 178334 max 178334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178334 Ave neighs/atom = 132.001 Neighbor list builds = 0 Dangerous builds = 0 1351 -4529.29128660838 eV 2.55551057679857 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09