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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -51.3107 0) to (36.2793 51.3107 5.70075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.71839 6.96758 5.70075 Created 650 atoms create_atoms CPU = 0.000590086 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.71839 6.96758 5.70075 Created 650 atoms create_atoms CPU = 0.000446081 secs 650 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 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1280 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 27 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4270.5312 0 -4270.5312 1024.4555 54 0 -4292.63 0 -4292.63 -7401.6851 Loop time of 0.276088 on 1 procs for 54 steps with 1280 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4270.53119599 -4292.62645652 -4292.62996634 Force two-norm initial, final = 22.5418 0.167102 Force max component initial, final = 5.0505 0.0335545 Final line search alpha, max atom move = 1 0.0335545 Iterations, force evaluations = 54 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26606 | 0.26606 | 0.26606 | 0.0 | 96.37 Neigh | 0.003552 | 0.003552 | 0.003552 | 0.0 | 1.29 Comm | 0.0037007 | 0.0037007 | 0.0037007 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002772 | | | 1.00 Nlocal: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6559 ave 6559 max 6559 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: 167140 ave 167140 max 167140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167140 Ave neighs/atom = 130.578 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.057 | 5.057 | 5.057 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -4292.63 0 -4292.63 -7401.6851 21224.096 59 0 -4292.9331 0 -4292.9331 -1953.0824 21067.905 Loop time of 0.024703 on 1 procs for 5 steps with 1280 atoms 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4292.62996634 -4292.93232274 -4292.93309814 Force two-norm initial, final = 116.389 2.14168 Force max component initial, final = 88.2321 2.01304 Final line search alpha, max atom move = 0.000255543 0.000514418 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023464 | 0.023464 | 0.023464 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000977 | | | 3.96 Nlocal: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6573 ave 6573 max 6573 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: 167752 ave 167752 max 167752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167752 Ave neighs/atom = 131.056 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 27 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) = 5.195 | 5.195 | 5.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4292.9331 0 -4292.9331 -1953.0824 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1280 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 | | 2.146e-06 | | |100.00 Nlocal: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6580 ave 6580 max 6580 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: 168112 ave 168112 max 168112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168112 Ave neighs/atom = 131.338 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) = 5.195 | 5.195 | 5.195 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 -4292.9331 -4292.9331 36.121435 102.62149 5.6835285 -1953.0824 -1953.0824 53.265338 -6065.1382 152.62559 2.6590818 610.12287 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1280 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: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6580 ave 6580 max 6580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84056 ave 84056 max 84056 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168112 ave 168112 max 168112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168112 Ave neighs/atom = 131.338 Neighbor list builds = 0 Dangerous builds = 0 1280 -4292.93309813613 eV 2.65908183915693 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00