LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -58.1535 0) to (29.0749 58.1535 3.6063) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02576 4.02576 3.6063 Created 522 atoms create_atoms CPU = 0.000552893 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02576 4.02576 3.6063 Created 522 atoms create_atoms CPU = 0.000387907 secs 522 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1036 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 10.97 | 10.97 | 10.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4273.4195 0 -4273.4195 17238.917 49 0 -4336.1179 0 -4336.1179 -1201.1981 Loop time of 2.24457 on 1 procs for 49 steps with 1036 atoms 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4273.41952556 -4336.11368642 -4336.11790772 Force two-norm initial, final = 53.0806 0.266897 Force max component initial, final = 13.2407 0.0310651 Final line search alpha, max atom move = 1 0.0310651 Iterations, force evaluations = 49 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.189 | 2.189 | 2.189 | 0.0 | 97.52 Neigh | 0.038985 | 0.038985 | 0.038985 | 0.0 | 1.74 Comm | 0.012543 | 0.012543 | 0.012543 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004065 | | | 0.18 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16019 ave 16019 max 16019 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: 639380 ave 639380 max 639380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 639380 Ave neighs/atom = 617.162 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.97 | 10.97 | 10.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -4336.1179 0 -4336.1179 -1201.1981 12195.139 52 0 -4336.1498 0 -4336.1498 -1530.4153 12197.438 Loop time of 0.137592 on 1 procs for 3 steps with 1036 atoms 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4336.11790772 -4336.1485489 -4336.14975441 Force two-norm initial, final = 18.3337 2.57788 Force max component initial, final = 13.2717 2.11007 Final line search alpha, max atom move = 0.000318762 0.00067261 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13551 | 0.13551 | 0.13551 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001427 | | | 1.04 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16026 ave 16026 max 16026 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: 640108 ave 640108 max 640108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640108 Ave neighs/atom = 617.865 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 10.48 | 10.48 | 10.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4336.1498 0 -4336.1498 -1530.4153 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1036 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16056 ave 16056 max 16056 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: 634596 ave 634596 max 634596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634596 Ave neighs/atom = 612.544 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) = 10.48 | 10.48 | 10.48 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 -4336.1498 -4336.1498 29.007878 116.30698 3.6153214 -1530.4153 -1530.4153 -276.52567 -4124.2707 -190.44945 2.309095 217.03451 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1036 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16056 ave 16056 max 16056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317298 ave 317298 max 317298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634596 ave 634596 max 634596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634596 Ave neighs/atom = 612.544 Neighbor list builds = 0 Dangerous builds = 0 1036 -4336.14975441138 eV 2.30909496902802 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02