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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -66.217831 0.0000000) to (46.820218 66.217831 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9880922 6.4237256 5.7200000 Created 1080 atoms create_atoms CPU = 0.002 seconds 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9880922 6.4237256 5.7200000 Created 1080 atoms create_atoms CPU = 0.001 seconds 1080 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 41 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2128 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.217 | 5.217 | 5.217 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7110.751 0 -7110.751 1160.8657 35 0 -7135.1879 0 -7135.1879 -3300.3907 Loop time of 2.33087 on 1 procs for 35 steps with 2128 atoms 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7110.75097211183 -7135.18187037713 -7135.18794606786 Force two-norm initial, final = 24.285648 0.18344900 Force max component initial, final = 5.5763089 0.013845037 Final line search alpha, max atom move = 1.0000000 0.013845037 Iterations, force evaluations = 35 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3191 | 2.3191 | 2.3191 | 0.0 | 99.49 Neigh | 0.0053061 | 0.0053061 | 0.0053061 | 0.0 | 0.23 Comm | 0.0034712 | 0.0034712 | 0.0034712 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003031 | | | 0.13 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7602.00 ave 7602 max 7602 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: 162240.0 ave 162240 max 162240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162240 Ave neighs/atom = 76.240602 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.217 | 5.217 | 5.217 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -7135.1879 0 -7135.1879 -3300.3907 35467.812 38 0 -7135.3029 0 -7135.3029 -650.17095 35347.689 Loop time of 0.224412 on 1 procs for 3 steps with 2128 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 = -7135.18794606787 -7135.30217721565 -7135.30289859641 Force two-norm initial, final = 93.910488 0.19418873 Force max component initial, final = 71.948345 0.015373293 Final line search alpha, max atom move = 0.00029662526 4.5601072e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22303 | 0.22303 | 0.22303 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002858 | 0.0002858 | 0.0002858 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001092 | | | 0.49 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7590.00 ave 7590 max 7590 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: 162592.0 ave 162592 max 162592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162592 Ave neighs/atom = 76.406015 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.354 | 5.354 | 5.354 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7135.3029 0 -7135.3029 -650.17095 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2128 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7590.00 ave 7590 max 7590 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: 162752.0 ave 162752 max 162752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162752 Ave neighs/atom = 76.481203 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) = 5.354 | 5.354 | 5.354 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 -7135.3029 -7135.3029 46.761065 132.43566 5.7078386 -650.17095 -650.17095 -0.14328876 -1950.3301 -0.039439195 2.6545353 948.00078 Loop time of 1.99999e-06 on 1 procs for 0 steps with 2128 atoms 200.0% 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 | | 2e-06 | | |100.00 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7590.00 ave 7590 max 7590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81376.0 ave 81376 max 81376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162752.0 ave 162752 max 162752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162752 Ave neighs/atom = 76.481203 Neighbor list builds = 0 Dangerous builds = 0 2128 -7135.30289859641 eV 2.65453529638752 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02