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 = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -56.761479 0.0000000) to (34.756958 56.761479 8.8282762) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6059610 5.4926976 5.8855175 Created 1491 atoms create_atoms CPU = 0.001 seconds 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6059610 5.4926976 5.8855175 Created 1491 atoms create_atoms CPU = 0.001 seconds 1491 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 = 11 35 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2934 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 = 11 35 3 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) = 5.639 | 5.639 | 5.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12114.292 0 -12114.292 1082.6316 271 0 -12334.474 0 -12334.474 -21450.336 Loop time of 30.425 on 1 procs for 271 steps with 2934 atoms 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12114.2921405682 -12334.4634949871 -12334.4742438186 Force two-norm initial, final = 70.582799 0.35250830 Force max component initial, final = 14.648123 0.052748641 Final line search alpha, max atom move = 1.0000000 0.052748641 Iterations, force evaluations = 271 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.283 | 30.283 | 30.283 | 0.0 | 99.53 Neigh | 0.040649 | 0.040649 | 0.040649 | 0.0 | 0.13 Comm | 0.02954 | 0.02954 | 0.02954 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07197 | | | 0.24 Nlocal: 2934.00 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8210.00 ave 8210 max 8210 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: 274824.0 ave 274824 max 274824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274824 Ave neighs/atom = 93.668712 Neighbor list builds = 4 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 : 271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.641 | 5.641 | 5.641 Mbytes Step Temp E_pair E_mol TotEng Press Volume 271 0 -12334.474 0 -12334.474 -21450.336 34833.842 285 0 -12339.239 0 -12339.239 -5399.516 34493.483 Loop time of 0.888139 on 1 procs for 14 steps with 2934 atoms 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12334.4742438186 -12339.2391341236 -12339.2394086527 Force two-norm initial, final = 744.94682 2.7402963 Force max component initial, final = 739.62251 1.4707669 Final line search alpha, max atom move = 0.00026072671 0.00038346821 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88341 | 0.88341 | 0.88341 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007855 | 0.0007855 | 0.0007855 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003945 | | | 0.44 Nlocal: 2934.00 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164.00 ave 8164 max 8164 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: 275068.0 ave 275068 max 275068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275068 Ave neighs/atom = 93.751875 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 = 11 35 3 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) = 5.779 | 5.779 | 5.779 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12339.239 0 -12339.239 -5399.516 Loop time of 2.2999e-06 on 1 procs for 0 steps with 2934 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: 2934.00 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162.00 ave 8162 max 8162 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: 278732.0 ave 278732 max 278732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278732 Ave neighs/atom = 95.000682 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) = 5.779 | 5.779 | 5.779 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 -12339.239 -12339.239 34.307259 113.52296 8.8566061 -5399.516 -5399.516 -54.558191 -16075.456 -68.534392 2.3538681 9639.1915 Loop time of 2.89991e-06 on 1 procs for 0 steps with 2934 atoms 172.4% 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 | | 2.9e-06 | | |100.00 Nlocal: 2934.00 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162.00 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139366.0 ave 139366 max 139366 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278732.0 ave 278732 max 278732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278732 Ave neighs/atom = 95.000682 Neighbor list builds = 0 Dangerous builds = 0 2934 -12339.2394086527 eV 2.35386809932533 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31