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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -36.936190 0.0000000) to (45.233096 36.936190 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7569395 5.3720245 5.7504087 Created 1325 atoms create_atoms CPU = 0.001 seconds 1325 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7569395 5.3720245 5.7504087 Created 1325 atoms create_atoms CPU = 0.001 seconds 1325 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 = 14 23 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 59 atoms, new total = 2591 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 = 14 23 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) = 5.602 | 5.602 | 5.602 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11423.009 0 -11423.009 -3386.8045 38 0 -11458.118 0 -11458.118 -19305.592 Loop time of 3.03695 on 1 procs for 38 steps with 2591 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 = -11423.009242845 -11458.1081436138 -11458.118314855 Force two-norm initial, final = 31.876160 0.37654840 Force max component initial, final = 5.3479470 0.10570244 Final line search alpha, max atom move = 1.0000000 0.10570244 Iterations, force evaluations = 38 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0211 | 3.0211 | 3.0211 | 0.0 | 99.48 Neigh | 0.0096095 | 0.0096095 | 0.0096095 | 0.0 | 0.32 Comm | 0.0028775 | 0.0028775 | 0.0028775 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003388 | | | 0.11 Nlocal: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7378.00 ave 7378 max 7378 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: 225668.0 ave 225668 max 225668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225668 Ave neighs/atom = 87.096874 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.602 | 5.602 | 5.602 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -11458.118 0 -11458.118 -19305.592 28822.283 43 0 -11459.144 0 -11459.144 -6207.3915 28613.038 Loop time of 0.302225 on 1 procs for 5 steps with 2591 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 = -11458.1183148551 -11459.1383308209 -11459.1442452426 Force two-norm initial, final = 392.70251 7.7753266 Force max component initial, final = 309.20450 7.7200498 Final line search alpha, max atom move = 3.6940726e-05 0.00028518424 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30086 | 0.30086 | 0.30086 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002509 | 0.0002509 | 0.0002509 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001118 | | | 0.37 Nlocal: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7378.00 ave 7378 max 7378 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: 225766.0 ave 225766 max 225766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225766 Ave neighs/atom = 87.134697 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 = 14 23 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) = 5.740 | 5.740 | 5.740 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11459.144 0 -11459.144 -6207.3915 Loop time of 1.90013e-06 on 1 procs for 0 steps with 2591 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7498.00 ave 7498 max 7498 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: 226374.0 ave 226374 max 226374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226374 Ave neighs/atom = 87.369355 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) = 5.740 | 5.740 | 5.740 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 -11459.144 -11459.144 45.104609 73.87238 8.5873853 -6207.3915 -6207.3915 431.05343 -19010.43 -42.79779 2.2481303 1349.6055 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2591 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: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7498.00 ave 7498 max 7498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113187.0 ave 113187 max 113187 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226374.0 ave 226374 max 226374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226374 Ave neighs/atom = 87.369355 Neighbor list builds = 0 Dangerous builds = 0 2591 -11459.1442452426 eV 2.24813032957585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03