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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -36.473919 0.0000000) to (25.788402 36.473919 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5508944 5.7208326 5.1068645 Created 410 atoms create_atoms CPU = 0.001 seconds 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5508944 5.7208326 5.1068645 Created 410 atoms create_atoms CPU = 0.000 seconds 410 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 22 2 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 802 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.941 | 4.941 | 4.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3359.1599 0 -3359.1599 -399.16704 43 0 -3384.7929 0 -3384.7929 -19575.832 Loop time of 1.95553 on 1 procs for 43 steps with 802 atoms 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3359.15992204531 -3384.78964967675 -3384.7929099338 Force two-norm initial, final = 32.351902 0.19999797 Force max component initial, final = 6.8797251 0.047770157 Final line search alpha, max atom move = 1.0000000 0.047770157 Iterations, force evaluations = 43 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9491 | 1.9491 | 1.9491 | 0.0 | 99.67 Neigh | 0.0021705 | 0.0021705 | 0.0021705 | 0.0 | 0.11 Comm | 0.0024898 | 0.0024898 | 0.0024898 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001765 | | | 0.09 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4655.00 ave 4655 max 4655 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: 95768.0 ave 95768 max 95768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95768 Ave neighs/atom = 119.41147 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.941 | 4.941 | 4.941 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -3384.7929 0 -3384.7929 -19575.832 9607.0751 61 0 -3385.8219 0 -3385.8219 -1727.7346 9502.6616 Loop time of 0.552 on 1 procs for 18 steps with 802 atoms 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3384.79290993381 -3385.82076357534 -3385.82186249903 Force two-norm initial, final = 155.15278 0.77212000 Force max component initial, final = 141.75284 0.16606189 Final line search alpha, max atom move = 0.00052161799 8.6620870e-05 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54941 | 0.54941 | 0.54941 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000558 | 0.000558 | 0.000558 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002035 | | | 0.37 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4623.00 ave 4623 max 4623 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: 94996.0 ave 94996 max 94996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94996 Ave neighs/atom = 118.44888 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.697 | 4.697 | 4.697 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3385.8219 0 -3385.8219 -1727.7346 Loop time of 2.30002e-06 on 1 procs for 0 steps with 802 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: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4639.00 ave 4639 max 4639 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: 97912.0 ave 97912 max 97912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97912 Ave neighs/atom = 122.08479 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) = 4.697 | 4.697 | 4.697 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 -3385.8219 -3385.8219 25.334508 72.947837 5.1418615 -1727.7346 -1727.7346 23.919512 -5178.933 -28.190392 2.3210117 663.7802 Loop time of 2.40002e-06 on 1 procs for 0 steps with 802 atoms 166.7% 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: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4639.00 ave 4639 max 4639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48956.0 ave 48956 max 48956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97912.0 ave 97912 max 97912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97912 Ave neighs/atom = 122.08479 Neighbor list builds = 0 Dangerous builds = 0 802 -3385.82186249903 eV 2.32101169058527 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02