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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0.0000000 -61.035905 0.0000000) to (43.156044 61.035905 5.7161577) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8141123 5.8890394 5.7161577 Created 916 atoms create_atoms CPU = 0.001 seconds 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8141123 5.8890394 5.7161577 Created 916 atoms create_atoms CPU = 0.001 seconds 916 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 ghost atom cutoff = 6 binsize = 3, 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 ghost atom cutoff = 6 binsize = 3, bins = 15 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.759 | 4.759 | 4.759 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6061.1147 0 -6061.1147 477.55111 26 0 -6079.4776 0 -6079.4776 -2755.4981 Loop time of 0.710259 on 1 procs for 26 steps with 1808 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 = -6061.11467795841 -6079.4737479092 -6079.47755368119 Force two-norm initial, final = 19.233935 0.87547315 Force max component initial, final = 3.9777635 0.11114141 Final line search alpha, max atom move = 0.65853254 0.073190235 Iterations, force evaluations = 26 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70564 | 0.70564 | 0.70564 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024807 | 0.0024807 | 0.0024807 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002137 | | | 0.30 Nlocal: 1808.00 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6452.00 ave 6452 max 6452 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: 96824.0 ave 96824 max 96824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96824 Ave neighs/atom = 53.553097 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.759 | 4.759 | 4.759 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -6079.4776 0 -6079.4776 -2755.4981 30113.499 28 0 -6079.547 0 -6079.547 -167.16168 30038.16 Loop time of 0.0597129 on 1 procs for 2 steps with 1808 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6079.47755368118 -6079.54108567871 -6079.54701189814 Force two-norm initial, final = 78.211988 4.4901745 Force max component initial, final = 61.480564 3.8084567 Final line search alpha, max atom move = 5.1026101e-05 0.00019433070 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058949 | 0.058949 | 0.058949 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001707 | 0.0001707 | 0.0001707 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005929 | | | 0.99 Nlocal: 1808.00 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6440.00 ave 6440 max 6440 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: 97136.0 ave 97136 max 97136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97136 Ave neighs/atom = 53.725664 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 ghost atom cutoff = 6 binsize = 3, bins = 15 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.897 | 4.897 | 4.897 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6079.547 0 -6079.547 -167.16168 Loop time of 1.9999e-06 on 1 procs for 0 steps with 1808 atoms 150.0% 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: 1808.00 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6440.00 ave 6440 max 6440 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: 97136.0 ave 97136 max 97136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97136 Ave neighs/atom = 53.725664 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) = 4.897 | 4.897 | 4.897 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 -6079.547 -6079.547 43.111267 122.07181 5.7077791 -167.16168 -167.16168 202.92484 -601.15472 -103.25517 2.6383568 650.85691 Loop time of 2.10002e-06 on 1 procs for 0 steps with 1808 atoms 238.1% 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 | | 2.1e-06 | | |100.00 Nlocal: 1808.00 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6440.00 ave 6440 max 6440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48568.0 ave 48568 max 48568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97136.0 ave 97136 max 97136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97136 Ave neighs/atom = 53.725664 Neighbor list builds = 0 Dangerous builds = 0 1808 -6079.54701189814 eV 2.6383568385092 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00