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 = 2.8675702 2.8675702 2.8675702 Created orthogonal box = (0.0000000 -28.678569 0.0000000) to (14.337851 28.678569 2.8675702) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0145982 4.0145982 2.8675702 Created 101 atoms create_atoms CPU = 0.000 seconds 101 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0145982 4.0145982 2.8675702 Created 101 atoms create_atoms CPU = 0.000 seconds 101 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 17 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 198 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -821.28676 0 -821.28676 31870.979 65 0 -842.49984 0 -842.49984 -8511.4392 Loop time of 1.54575 on 1 procs for 65 steps with 198 atoms 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -821.286755583741 -842.499054988471 -842.499835789809 Force two-norm initial, final = 78.086120 0.088646137 Force max component initial, final = 35.825929 0.022241901 Final line search alpha, max atom move = 1.0000000 0.022241901 Iterations, force evaluations = 65 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5217 | 1.5217 | 1.5217 | 0.0 | 98.44 Neigh | 0.0006369 | 0.0006369 | 0.0006369 | 0.0 | 0.04 Comm | 0.02224 | 0.02224 | 0.02224 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001216 | | | 0.08 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2724.00 ave 2724 max 2724 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: 23412.0 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 118.24242 Neighbor list builds = 1 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -842.49984 0 -842.49984 -8511.4392 2358.2269 70 0 -842.5319 0 -842.5319 -820.73261 2347.1667 Loop time of 0.110025 on 1 procs for 5 steps with 198 atoms 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -842.49983578981 -842.531854563521 -842.531896981237 Force two-norm initial, final = 18.132364 0.10657676 Force max component initial, final = 14.180540 0.022624754 Final line search alpha, max atom move = 0.0014162627 3.2042596e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10947 | 0.10947 | 0.10947 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001357 | 0.0001357 | 0.0001357 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004226 | | | 0.38 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2724.00 ave 2724 max 2724 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: 23290.0 ave 23290 max 23290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23290 Ave neighs/atom = 117.62626 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -842.5319 0 -842.5319 -820.73261 Loop time of 2.20002e-06 on 1 procs for 0 steps with 198 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: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2724.00 ave 2724 max 2724 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: 23704.0 ave 23704 max 23704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23704 Ave neighs/atom = 119.71717 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) = 4.544 | 4.544 | 4.544 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 -842.5319 -842.5319 14.324879 57.357139 2.8567056 -820.73261 -820.73261 -1.4519214 -2472.3311 11.585192 2.3049571 121.31439 Loop time of 2.30002e-06 on 1 procs for 0 steps with 198 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2724.00 ave 2724 max 2724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11852.0 ave 11852 max 11852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23704.0 ave 23704 max 23704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23704 Ave neighs/atom = 119.71717 Neighbor list builds = 0 Dangerous builds = 0 198 -842.531896981237 eV 2.30495712671731 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01