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 -80.084044 0.0000000) to (49.038784 80.084044 9.9073306) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6711519 5.7200000 6.6048870 Created 2358 atoms create_atoms CPU = 0.001 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6711519 5.7200000 6.6048870 Created 2358 atoms create_atoms CPU = 0.001 seconds 2358 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 = 16 50 4 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 48 atoms, new total = 4668 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 = 16 50 4 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) = 6.196 | 6.196 | 6.196 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15622.113 0 -15622.113 -440.22682 25 0 -15647.81 0 -15647.81 -2893.0204 Loop time of 3.41102 on 1 procs for 25 steps with 4668 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15622.1126388869 -15647.7968598093 -15647.8101712677 Force two-norm initial, final = 30.643181 0.28012394 Force max component initial, final = 6.0985569 0.038066752 Final line search alpha, max atom move = 1.0000000 0.038066752 Iterations, force evaluations = 25 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4036 | 3.4036 | 3.4036 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002957 | 0.002957 | 0.002957 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00443 | | | 0.13 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9651.00 ave 9651 max 9651 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: 360216.0 ave 360216 max 360216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360216 Ave neighs/atom = 77.167095 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.197 | 6.197 | 6.197 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -15647.81 0 -15647.81 -2893.0204 77816.616 28 0 -15648.061 0 -15648.061 -211.74707 77549.726 Loop time of 0.436322 on 1 procs for 3 steps with 4668 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 = -15647.8101712676 -15648.0608500934 -15648.0608646423 Force two-norm initial, final = 206.25544 0.36177179 Force max component initial, final = 146.11869 0.19760191 Final line search alpha, max atom move = 0.0015267731 0.00030169328 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43428 | 0.43428 | 0.43428 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003511 | 0.0003511 | 0.0003511 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001694 | | | 0.39 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9703.00 ave 9703 max 9703 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: 359424.0 ave 359424 max 359424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359424 Ave neighs/atom = 76.997429 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 = 16 50 4 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) = 6.335 | 6.335 | 6.335 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15648.061 0 -15648.061 -211.74707 Loop time of 2.30002e-06 on 1 procs for 0 steps with 4668 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: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9708.00 ave 9708 max 9708 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: 359532.0 ave 359532 max 359532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359532 Ave neighs/atom = 77.020566 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) = 6.335 | 6.335 | 6.335 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 -15648.061 -15648.061 48.953465 160.16809 9.8905589 -211.74707 -211.74707 4.0753506 -641.30615 1.9895743 2.5115551 2126.8756 Loop time of 2.29999e-06 on 1 procs for 0 steps with 4668 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: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9708.00 ave 9708 max 9708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179766.0 ave 179766 max 179766 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359532.0 ave 359532 max 359532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359532 Ave neighs/atom = 77.020566 Neighbor list builds = 0 Dangerous builds = 0 4668 -15648.0608646423 eV 2.51155506965775 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04