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 = 3.58984 3.58984 3.58984 Created orthogonal box = (0 -51.2767 0) to (36.2556 51.2767 5.0768) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68715 4.5241 5.0768 Created 820 atoms create_atoms CPU = 0.000332117 secs 820 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68715 4.5241 5.0768 Created 820 atoms create_atoms CPU = 0.000215054 secs 820 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1628 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.546 | 5.546 | 5.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5634.0544 0 -5634.0544 20802.052 32 0 -5706.5604 0 -5706.5604 3272.3767 Loop time of 0.943059 on 1 procs for 32 steps with 1628 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5634.05437946 -5706.55503286 -5706.5603554 Force two-norm initial, final = 73.4222 0.260131 Force max component initial, final = 10.3016 0.0291455 Final line search alpha, max atom move = 1 0.0291455 Iterations, force evaluations = 32 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92957 | 0.92957 | 0.92957 | 0.0 | 98.57 Neigh | 0.0073218 | 0.0073218 | 0.0073218 | 0.0 | 0.78 Comm | 0.0038183 | 0.0038183 | 0.0038183 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002348 | | | 0.25 Nlocal: 1628 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8956 ave 8956 max 8956 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: 270224 ave 270224 max 270224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270224 Ave neighs/atom = 165.985 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.546 | 5.546 | 5.546 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -5706.5604 0 -5706.5604 3272.3767 18876.2 35 0 -5706.6153 0 -5706.6153 14.499177 18922.09 Loop time of 0.062382 on 1 procs for 3 steps with 1628 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5706.5603554 -5706.61509487 -5706.615296 Force two-norm initial, final = 60.7158 0.273162 Force max component initial, final = 51.3783 0.0349582 Final line search alpha, max atom move = 0.000394667 1.37968e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061362 | 0.061362 | 0.061362 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007608 | | | 1.22 Nlocal: 1628 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8964 ave 8964 max 8964 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: 269344 ave 269344 max 269344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269344 Ave neighs/atom = 165.445 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.684 | 5.684 | 5.684 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5706.6153 0 -5706.6153 14.499177 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1628 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: 1628 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8964 ave 8964 max 8964 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: 253528 ave 253528 max 253528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253528 Ave neighs/atom = 155.73 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) = 5.684 | 5.684 | 5.684 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 -5706.6153 -5706.6153 36.315851 102.55342 5.0806904 14.499177 14.499177 -2.9649096 46.915672 -0.45323151 2.3870119 564.06337 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1628 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: 1628 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8964 ave 8964 max 8964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126764 ave 126764 max 126764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253528 ave 253528 max 253528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253528 Ave neighs/atom = 155.73 Neighbor list builds = 0 Dangerous builds = 0 1628 -5706.61529599547 eV 2.38701189264654 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01