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 -32.019397 0.0000000) to (15.684834 32.019397 7.0144710) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1826224 3.8419840 4.6763140 Created 306 atoms create_atoms CPU = 0.000 seconds 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1826224 3.8419840 4.6763140 Created 306 atoms create_atoms CPU = 0.000 seconds 306 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 = 5 20 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 24 atoms, new total = 588 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 = 5 20 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) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2490.6678 0 -2490.6678 -5109.8747 40 0 -2506.8021 0 -2506.8021 -24287.158 Loop time of 1.62894 on 1 procs for 40 steps with 588 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2490.66781488406 -2506.79979996913 -2506.8021196572 Force two-norm initial, final = 17.395642 0.13656163 Force max component initial, final = 3.8211611 0.014032573 Final line search alpha, max atom move = 1.0000000 0.014032573 Iterations, force evaluations = 40 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6239 | 1.6239 | 1.6239 | 0.0 | 99.69 Neigh | 0.0021138 | 0.0021138 | 0.0021138 | 0.0 | 0.13 Comm | 0.0015596 | 0.0015596 | 0.0015596 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001346 | | | 0.08 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3248.00 ave 3248 max 3248 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: 63192.0 ave 63192 max 63192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63192 Ave neighs/atom = 107.46939 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -2506.8021 0 -2506.8021 -24287.158 7045.6003 49 0 -2507.5111 0 -2507.5111 -3433.284 6956.6123 Loop time of 0.247907 on 1 procs for 9 steps with 588 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 = -2506.8021196572 -2507.50948635295 -2507.51113344178 Force two-norm initial, final = 150.88414 1.2864126 Force max component initial, final = 117.94371 0.98018742 Final line search alpha, max atom move = 0.00023639639 0.00023171276 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24691 | 0.24691 | 0.24691 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002088 | 0.0002088 | 0.0002088 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007889 | | | 0.32 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3186.00 ave 3186 max 3186 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: 63312.0 ave 63312 max 63312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63312 Ave neighs/atom = 107.67347 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 = 5 20 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) = 4.657 | 4.657 | 4.657 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2507.5111 0 -2507.5111 -3433.284 Loop time of 2.40002e-06 on 1 procs for 0 steps with 588 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296.00 ave 3296 max 3296 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: 63504.0 ave 63504 max 63504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63504 Ave neighs/atom = 108.00000 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) = 4.657 | 4.657 | 4.657 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 -2507.5111 -2507.5111 15.553541 64.038794 6.9843402 -3433.284 -3433.284 -223.85718 -9902.2644 -173.73057 2.3862648 465.7415 Loop time of 2.50002e-06 on 1 procs for 0 steps with 588 atoms 120.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296.00 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31752.0 ave 31752 max 31752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63504.0 ave 63504 max 63504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63504 Ave neighs/atom = 108.00000 Neighbor list builds = 0 Dangerous builds = 0 588 -2507.51113344178 eV 2.3862647745054 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02