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 = 3.45246 3.45246 3.45246 Created orthogonal box = (0 -60.9861 0) to (35.2084 60.9861 5.97984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.41667 5.4728 5.97984 Created 1251 atoms create_atoms CPU = 0.0007689 secs 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.41667 5.4728 5.97984 Created 1251 atoms create_atoms CPU = 0.000671864 secs 1251 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 9 31 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2488 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.918 | 6.918 | 6.918 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11114.881 0 -11114.881 9999.489 17 0 -11172.19 0 -11172.19 6449.737 Loop time of 0.346808 on 1 procs for 17 steps with 2488 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11114.8814916 -11172.1785723 -11172.1895002 Force two-norm initial, final = 79.218 0.316655 Force max component initial, final = 9.42275 0.0298465 Final line search alpha, max atom move = 1 0.0298465 Iterations, force evaluations = 17 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34255 | 0.34255 | 0.34255 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025635 | 0.0025635 | 0.0025635 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001697 | | | 0.49 Nlocal: 2488 ave 2488 max 2488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11084 ave 11084 max 11084 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: 496368 ave 496368 max 496368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496368 Ave neighs/atom = 199.505 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.923 | 6.923 | 6.923 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -11172.19 0 -11172.19 6449.737 25680.101 19 0 -11172.209 0 -11172.209 3566.3453 25697.986 Loop time of 0.0595691 on 1 procs for 2 steps with 2488 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 = -11172.1895002 -11172.2082028 -11172.209237 Force two-norm initial, final = 73.4522 0.414371 Force max component initial, final = 60.3972 0.194257 Final line search alpha, max atom move = 0.000139013 2.70042e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057824 | 0.057824 | 0.057824 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001283 | | | 2.15 Nlocal: 2488 ave 2488 max 2488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11686 ave 11686 max 11686 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: 495792 ave 495792 max 495792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495792 Ave neighs/atom = 199.273 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 7.06 | 7.06 | 7.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11172.209 0 -11172.209 3566.3453 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2488 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: 2488 ave 2488 max 2488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11623 ave 11623 max 11623 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: 495776 ave 495776 max 495776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495776 Ave neighs/atom = 199.267 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) = 7.06 | 7.06 | 7.06 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 -11172.209 -11172.209 35.212957 121.97226 5.9832277 3566.3453 3566.3453 -12.112788 10722.883 -11.734672 2.231651 847.21461 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2488 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 | | 1.907e-06 | | |100.00 Nlocal: 2488 ave 2488 max 2488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11623 ave 11623 max 11623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247888 ave 247888 max 247888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 495776 ave 495776 max 495776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495776 Ave neighs/atom = 199.267 Neighbor list builds = 0 Dangerous builds = 0 2488 -11172.2092370138 eV 2.23165099821628 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00