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 -30.037034 0.0000000) to (36.784196 30.037034 7.0144710) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6816250 4.3686066 4.6763140 Created 664 atoms create_atoms CPU = 0.001 seconds 664 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6816250 4.3686066 4.6763140 Created 664 atoms create_atoms CPU = 0.001 seconds 664 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 = 12 19 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 20 atoms, new total = 1308 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 = 12 19 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) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5411.247 0 -5411.247 31710.364 50 0 -5577.6 0 -5577.6 -4304.1856 Loop time of 5.04694 on 1 procs for 50 steps with 1308 atoms 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5411.24696340512 -5577.59527292465 -5577.60003977786 Force two-norm initial, final = 176.72829 0.21034724 Force max component initial, final = 26.353088 0.030612856 Final line search alpha, max atom move = 1.0000000 0.030612856 Iterations, force evaluations = 50 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0171 | 5.0171 | 5.0171 | 0.0 | 99.41 Neigh | 0.0046937 | 0.0046937 | 0.0046937 | 0.0 | 0.09 Comm | 0.022442 | 0.022442 | 0.022442 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002757 | | | 0.05 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4780.00 ave 4780 max 4780 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: 141498.0 ave 141498 max 141498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141498 Ave neighs/atom = 108.17890 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -5577.6 0 -5577.6 -4304.1856 15500.412 54 0 -5577.704 0 -5577.704 173.88225 15459.492 Loop time of 0.384398 on 1 procs for 4 steps with 1308 atoms 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5577.60003977784 -5577.70368780253 -5577.70399850492 Force two-norm initial, final = 81.148041 0.24348347 Force max component initial, final = 77.583398 0.031556300 Final line search alpha, max atom move = 0.00021119885 6.6646543e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3834 | 0.3834 | 0.3834 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001957 | 0.0001957 | 0.0001957 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008016 | | | 0.21 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4783.00 ave 4783 max 4783 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: 140678.0 ave 140678 max 140678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140678 Ave neighs/atom = 107.55199 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 = 12 19 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) = 5.162 | 5.162 | 5.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5577.704 0 -5577.704 173.88225 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1308 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: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4783.00 ave 4783 max 4783 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: 140838.0 ave 140838 max 140838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140838 Ave neighs/atom = 107.67431 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) = 5.162 | 5.162 | 5.162 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 -5577.704 -5577.704 36.785727 60.074068 6.9956621 173.88225 173.88225 -2.3802242 527.28861 -3.2616332 2.3185242 1905.1287 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1308 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: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4783.00 ave 4783 max 4783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70419.0 ave 70419 max 70419 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140838.0 ave 140838 max 140838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140838 Ave neighs/atom = 107.67431 Neighbor list builds = 0 Dangerous builds = 0 1308 -5577.70399850492 eV 2.31852418096975 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05