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 = 2.85528 2.85528 2.85528 Created orthogonal box = (0 -40.3826 0) to (20.1899 40.3826 2.85528) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.23038 3.23038 2.85528 Created 202 atoms create_atoms CPU = 8.58307e-05 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.23038 3.23038 2.85528 Created 202 atoms create_atoms CPU = 5.19753e-05 secs 202 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 21 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 400 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.478 | 4.478 | 4.478 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1578.904 0 -1578.904 57127.472 18 0 -1642.5025 0 -1642.5025 5261.4049 Loop time of 0.038379 on 1 procs for 18 steps with 400 atoms 104.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1578.90400418 -1642.50138875 -1642.50246998 Force two-norm initial, final = 154.207 0.0886432 Force max component initial, final = 53.5029 0.0101594 Final line search alpha, max atom move = 1 0.0101594 Iterations, force evaluations = 18 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037184 | 0.037184 | 0.037184 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003781 | | | 0.99 Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5130 ave 5130 max 5130 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: 67216 ave 67216 max 67216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67216 Ave neighs/atom = 168.04 Neighbor list builds = 0 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.478 | 4.478 | 4.478 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -1642.5025 0 -1642.5025 5261.4049 4655.9326 22 0 -1642.5303 0 -1642.5303 1305.3933 4665.6943 Loop time of 0.00785613 on 1 procs for 4 steps with 400 atoms 127.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1642.50246998 -1642.52990113 -1642.53028902 Force two-norm initial, final = 19.4801 1.35465 Force max component initial, final = 18.9654 1.28043 Final line search alpha, max atom move = 0.000531068 0.000679993 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0073659 | 0.0073659 | 0.0073659 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003529 | | | 4.49 Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5130 ave 5130 max 5130 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: 66968 ave 66968 max 66968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66968 Ave neighs/atom = 167.42 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.616 | 4.616 | 4.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1642.5303 0 -1642.5303 1305.3933 Loop time of 1.19209e-06 on 1 procs for 0 steps with 400 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: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5130 ave 5130 max 5130 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: 66968 ave 66968 max 66968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66968 Ave neighs/atom = 167.42 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) = 4.616 | 4.616 | 4.616 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 -1642.5303 -1642.5303 20.169015 80.765217 2.8642257 1305.3933 1305.3933 -439.23762 4502.8758 -147.45823 2.2984146 147.94032 Loop time of 9.53674e-07 on 1 procs for 0 steps with 400 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: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5130 ave 5130 max 5130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33484 ave 33484 max 33484 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66968 ave 66968 max 66968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66968 Ave neighs/atom = 167.42 Neighbor list builds = 0 Dangerous builds = 0 400 -1642.53028901752 eV 2.29841460650572 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00