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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -35.3211 0) to (11.7728 35.3211 2.85531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.46258 3.46258 2.85531 Created 103 atoms create_atoms CPU = 0.000164986 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.46258 3.46258 2.85531 Created 103 atoms create_atoms CPU = 3.91006e-05 secs 103 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 20 1 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 202 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -791.10054 0 -791.10054 21716.529 84 0 -806.03274 0 -806.03274 -6207.9936 Loop time of 0.131621 on 1 procs for 84 steps with 202 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -791.100536352 -806.032123575 -806.032738497 Force two-norm initial, final = 56.1103 0.0750453 Force max component initial, final = 21.9661 0.00994207 Final line search alpha, max atom move = 1 0.00994207 Iterations, force evaluations = 84 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12635 | 0.12635 | 0.12635 | 0.0 | 96.00 Neigh | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.63 Comm | 0.0031772 | 0.0031772 | 0.0031772 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001267 | | | 0.96 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3068 ave 3068 max 3068 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: 27504 ave 27504 max 27504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27504 Ave neighs/atom = 136.158 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -806.03274 0 -806.03274 -6207.9936 2374.6322 87 0 -806.05313 0 -806.05313 403.84701 2365.4889 Loop time of 0.00439477 on 1 procs for 3 steps with 202 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 = -806.032738497 -806.052566488 -806.053133362 Force two-norm initial, final = 14.9232 1.16535 Force max component initial, final = 12.1411 1.16115 Final line search alpha, max atom move = 0.000492866 0.000572291 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0040259 | 0.0040259 | 0.0040259 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002811 | | | 6.40 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 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: 27436 ave 27436 max 27436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27436 Ave neighs/atom = 135.822 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.555 | 4.555 | 4.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -806.05313 0 -806.05313 403.84701 Loop time of 9.53674e-07 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 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: 27450 ave 27450 max 27450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27450 Ave neighs/atom = 135.891 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) = 4.555 | 4.555 | 4.555 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 -806.05313 -806.05313 11.742647 70.642248 2.8516118 403.84701 403.84701 15.421727 410.67762 785.44167 2.2835417 91.285998 Loop time of 1.19209e-06 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13725 ave 13725 max 13725 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27450 ave 27450 max 27450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27450 Ave neighs/atom = 135.891 Neighbor list builds = 0 Dangerous builds = 0 202 -806.053133362407 eV 2.28354166347127 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00