LAMMPS (24 Dec 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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -53.475802 0.0000000) to (43.659859 53.475802 8.8507797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3827224 5.1274702 5.9005198 Created 1754 atoms create_atoms CPU = 0.001 seconds 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3827224 5.1274702 5.9005198 Created 1754 atoms create_atoms CPU = 0.001 seconds 1754 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 3466 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.430 | 7.430 | 7.430 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12168.749 0 -12168.749 922.30717 58 0 -12222.34 0 -12222.34 -8060.5928 Loop time of 8.91673 on 1 procs for 58 steps with 3466 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 = -12168.7493075747 -12222.3324200858 -12222.3404988846 Force two-norm initial, final = 49.106875 0.30820119 Force max component initial, final = 6.4066322 0.059133213 Final line search alpha, max atom move = 1.0000000 0.059133213 Iterations, force evaluations = 58 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9017 | 8.9017 | 8.9017 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074274 | 0.0074274 | 0.0074274 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007623 | | | 0.09 Nlocal: 3466.00 ave 3466 max 3466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11484.0 ave 11484 max 11484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604824.0 ave 604824 max 604824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604824 Ave neighs/atom = 174.50202 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.430 | 7.430 | 7.430 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -12222.34 0 -12222.34 -8060.5928 41328.645 62 0 -12222.831 0 -12222.831 -1286.3097 41126.864 Loop time of 0.553673 on 1 procs for 4 steps with 3466 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12222.3404988846 -12222.8279404221 -12222.8307784329 Force two-norm initial, final = 278.99211 0.41222854 Force max component initial, final = 208.38356 0.055092681 Final line search alpha, max atom move = 9.4751853e-05 5.2201336e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55143 | 0.55143 | 0.55143 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004357 | 0.0004357 | 0.0004357 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001804 | | | 0.33 Nlocal: 3466.00 ave 3466 max 3466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11547.0 ave 11547 max 11547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608536.0 ave 608536 max 608536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608536 Ave neighs/atom = 175.57299 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.568 | 7.568 | 7.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12222.831 0 -12222.831 -1286.3097 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3466 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 3466.00 ave 3466 max 3466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11588.0 ave 11588 max 11588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609252.0 ave 609252 max 609252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609252 Ave neighs/atom = 175.77957 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) = 7.568 | 7.568 | 7.568 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 -12222.831 -12222.831 43.526579 106.9516 8.8345363 -1286.3097 -1286.3097 -0.91779273 -3857.3388 -0.67254628 2.2623754 1808.1543 Loop time of 2.60002e-06 on 1 procs for 0 steps with 3466 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 3466.00 ave 3466 max 3466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11588.0 ave 11588 max 11588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304626.0 ave 304626 max 304626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609252.0 ave 609252 max 609252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609252 Ave neighs/atom = 175.77957 Neighbor list builds = 0 Dangerous builds = 0 3466 -12222.8307784329 eV 2.26237540009346 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09