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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -39.371484 0.0000000) to (10.714781 39.371484 7.0144710) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5920492 4.3742912 4.6763140 Created 254 atoms create_atoms CPU = 0.000 seconds 254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5920492 4.3742912 4.6763140 Created 254 atoms create_atoms CPU = 0.000 seconds 254 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 4 25 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 500 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 4 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2120.7885 0 -2120.7885 6450.8029 16 0 -2134.1181 0 -2134.1181 -5275.8672 Loop time of 0.447664 on 1 procs for 16 steps with 500 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 = -2120.78845984619 -2134.116427633 -2134.11811239667 Force two-norm initial, final = 28.582224 0.12294743 Force max component initial, final = 7.6944258 0.017199050 Final line search alpha, max atom move = 1.0000000 0.017199050 Iterations, force evaluations = 16 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44683 | 0.44683 | 0.44683 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004478 | 0.0004478 | 0.0004478 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003879 | | | 0.09 Nlocal: 500.000 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2820.00 ave 2820 max 2820 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: 43720.0 ave 43720 max 43720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43720 Ave neighs/atom = 87.440000 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -2134.1181 0 -2134.1181 -5275.8672 5918.2052 19 0 -2134.16 0 -2134.16 326.0764 5898.7096 Loop time of 0.115629 on 1 procs for 3 steps with 500 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 = -2134.11811239667 -2134.15983632186 -2134.16004864124 Force two-norm initial, final = 34.715398 0.12755101 Force max component initial, final = 28.023283 0.017780030 Final line search alpha, max atom move = 0.00068998819 1.2268010e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11516 | 0.11516 | 0.11516 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001015 | 0.0001015 | 0.0001015 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003672 | | | 0.32 Nlocal: 500.000 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2850.00 ave 2850 max 2850 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: 45472.0 ave 45472 max 45472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45472 Ave neighs/atom = 90.944000 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 4 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.611 | 4.611 | 4.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2134.16 0 -2134.16 326.0764 Loop time of 2.29996e-06 on 1 procs for 0 steps with 500 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: 500.000 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2865.00 ave 2865 max 2865 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: 50536.0 ave 50536 max 50536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50536 Ave neighs/atom = 101.07200 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) = 4.611 | 4.611 | 4.611 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 -2134.16 -2134.16 10.691897 78.742969 7.0063282 326.0764 326.0764 2.1487339 978.08489 -2.0044144 2.2704508 368.77899 Loop time of 2.00002e-06 on 1 procs for 0 steps with 500 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: 500.000 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2865.00 ave 2865 max 2865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25268.0 ave 25268 max 25268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50536.0 ave 50536 max 50536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50536 Ave neighs/atom = 101.07200 Neighbor list builds = 0 Dangerous builds = 0 500 -2134.16004864124 eV 2.27045075545239 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00