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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 -57.203303 0.0000000) to (23.351802 57.203303 8.0893016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6044326 4.9573334 5.3928677 Created 601 atoms create_atoms CPU = 0.001 seconds 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6044326 4.9573334 5.3928677 Created 601 atoms create_atoms CPU = 0.000 seconds 601 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 8 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1196 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 8 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8800.8387 0 -8800.8387 13598.952 92 0 -8897.4211 0 -8897.4211 -310.61756 Loop time of 2.84697 on 1 procs for 92 steps with 1196 atoms 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8800.83865512313 -8897.41231926698 -8897.42109960902 Force two-norm initial, final = 92.501021 0.34510785 Force max component initial, final = 19.709658 0.082654605 Final line search alpha, max atom move = 1.0000000 0.082654605 Iterations, force evaluations = 92 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.83 | 2.83 | 2.83 | 0.0 | 99.40 Neigh | 0.0075745 | 0.0075745 | 0.0075745 | 0.0 | 0.27 Comm | 0.0046236 | 0.0046236 | 0.0046236 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0048 | | | 0.17 Nlocal: 1196.00 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4377.00 ave 4377 max 4377 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: 72432.0 ave 72432 max 72432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72432 Ave neighs/atom = 60.561873 Neighbor list builds = 3 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -8897.4211 0 -8897.4211 -310.61756 21611.382 93 0 -8897.4275 0 -8897.4275 916.64279 21597.771 Loop time of 0.0477518 on 1 procs for 1 steps with 1196 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 = -8897.42109960902 -8897.42109960902 -8897.4275227311 Force two-norm initial, final = 27.616072 4.0985245 Force max component initial, final = 24.204618 3.5522050 Final line search alpha, max atom move = 4.1314430e-05 0.00014675732 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047414 | 0.047414 | 0.047414 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.71e-05 | 7.71e-05 | 7.71e-05 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000261 | | | 0.55 Nlocal: 1196.00 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367.00 ave 4367 max 4367 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: 71946.0 ave 71946 max 71946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71946 Ave neighs/atom = 60.155518 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 8 35 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.737 | 4.737 | 4.737 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8897.4275 0 -8897.4275 916.64279 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1196 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: 1196.00 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4370.00 ave 4370 max 4370 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: 72292.0 ave 72292 max 72292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72292 Ave neighs/atom = 60.444816 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) = 4.737 | 4.737 | 4.737 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 -8897.4275 -8897.4275 23.346588 114.40661 8.0860124 916.64279 916.64279 263.45259 2635.8914 -149.4156 2.596057 1024.1811 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1196 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 1196.00 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4370.00 ave 4370 max 4370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36146.0 ave 36146 max 36146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72292.0 ave 72292 max 72292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72292 Ave neighs/atom = 60.444816 Neighbor list builds = 0 Dangerous builds = 0 1196 -8897.4275227311 eV 2.59605704037146 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03