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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -51.6401 0) to (25.8184 51.6401 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45144 4.45144 3.39012 Created 234 atoms create_atoms CPU = 0.000197887 secs 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45144 4.45144 3.39012 Created 234 atoms create_atoms CPU = 7.51019e-05 secs 234 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 11 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 460 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.74 | 11.74 | 11.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13900.791 0 -13900.791 1841030.4 180 0 -16367.597 0 -16367.597 -107409.92 Loop time of 1.56436 on 1 procs for 180 steps with 460 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13900.7910169 -16367.5831021 -16367.5974479 Force two-norm initial, final = 6153.92 2.1772 Force max component initial, final = 2533.08 0.692505 Final line search alpha, max atom move = 0.153085 0.106012 Iterations, force evaluations = 180 341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4741 | 1.4741 | 1.4741 | 0.0 | 94.23 Neigh | 0.041528 | 0.041528 | 0.041528 | 0.0 | 2.65 Comm | 0.041139 | 0.041139 | 0.041139 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007555 | | | 0.48 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22007 ave 22007 max 22007 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: 846860 ave 846860 max 846860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 846860 Ave neighs/atom = 1841 Neighbor list builds = 3 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 : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180 0 -16367.597 0 -16367.597 -107409.92 9039.8334 387 0 -16755.165 0 -16755.165 515465.35 8687.7354 Loop time of 1.16703 on 1 procs for 207 steps with 460 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16367.5974479 -16755.152453 -16755.16487 Force two-norm initial, final = 4759.84 40.2685 Force max component initial, final = 4209.41 24.3115 Final line search alpha, max atom move = 1.79932e-05 0.000437442 Iterations, force evaluations = 207 237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0648 | 1.0648 | 1.0648 | 0.0 | 91.24 Neigh | 0.011974 | 0.011974 | 0.011974 | 0.0 | 1.03 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 2.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06446 | | | 5.52 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21489 ave 21489 max 21489 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: 875848 ave 875848 max 875848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 875848 Ave neighs/atom = 1904.02 Neighbor list builds = 1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.27 | 11.27 | 11.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16755.165 0 -16755.165 515465.35 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22931 ave 22931 max 22931 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: 882380 ave 882380 max 882380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 882380 Ave neighs/atom = 1918.22 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) = 11.27 | 11.27 | 11.27 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 -16755.165 -16755.165 27.240014 103.28022 3.0880343 515465.35 515465.35 -4730.367 1550614.9 511.51922 2.8074866 1850.4474 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22931 ave 22931 max 22931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 441190 ave 441190 max 441190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 882380 ave 882380 max 882380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 882380 Ave neighs/atom = 1918.22 Neighbor list builds = 0 Dangerous builds = 0 460 -16755.1648700105 eV 2.80748656720903 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02