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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -69.130412 0.0000000) to (39.910376 69.130412 6.2584463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8884161 5.2883890 6.2584463 Created 1465 atoms create_atoms CPU = 0.001 seconds 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8884161 5.2883890 6.2584463 Created 1465 atoms create_atoms CPU = 0.001 seconds 1465 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 = 13 43 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2900 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 = 13 43 2 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) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10198.672 0 -10198.672 527.46366 66 0 -10234.573 0 -10234.573 -8322.0694 Loop time of 5.35681 on 1 procs for 66 steps with 2900 atoms 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10198.6718438415 -10234.5659740369 -10234.5725141038 Force two-norm initial, final = 40.433541 0.25439229 Force max component initial, final = 10.167129 0.077382575 Final line search alpha, max atom move = 1.0000000 0.077382575 Iterations, force evaluations = 66 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3222 | 5.3222 | 5.3222 | 0.0 | 99.35 Neigh | 0.019458 | 0.019458 | 0.019458 | 0.0 | 0.36 Comm | 0.0074288 | 0.0074288 | 0.0074288 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007744 | | | 0.14 Nlocal: 2900.00 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9736.00 ave 9736 max 9736 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: 249962.0 ave 249962 max 249962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249962 Ave neighs/atom = 86.193793 Neighbor list builds = 2 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -10234.573 0 -10234.573 -8322.0694 34534.367 69 0 -10234.821 0 -10234.821 -3010.8866 34402.627 Loop time of 0.228122 on 1 procs for 3 steps with 2900 atoms 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10234.5725141038 -10234.8154597854 -10234.8210927731 Force two-norm initial, final = 182.05473 8.9685890 Force max component initial, final = 146.16817 8.9631702 Final line search alpha, max atom move = 4.2695472e-05 0.00038268678 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22608 | 0.22608 | 0.22608 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009422 | 0.0009422 | 0.0009422 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001098 | | | 0.48 Nlocal: 2900.00 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9727.00 ave 9727 max 9727 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: 249968.0 ave 249968 max 249968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249968 Ave neighs/atom = 86.195862 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 = 13 43 2 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) = 5.935 | 5.935 | 5.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10234.821 0 -10234.821 -3010.8866 Loop time of 1.89999e-06 on 1 procs for 0 steps with 2900 atoms 105.3% 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: 2900.00 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9736.00 ave 9736 max 9736 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: 250026.0 ave 250026 max 250026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250026 Ave neighs/atom = 86.215862 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) = 5.935 | 5.935 | 5.935 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 -10234.821 -10234.821 39.811423 138.26082 6.2500683 -3010.8866 -3010.8866 4.5323405 -9454.0603 416.86807 2.3092733 1080.1408 Loop time of 2.59999e-06 on 1 procs for 0 steps with 2900 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 2900.00 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9736.00 ave 9736 max 9736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125013.0 ave 125013 max 125013 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250026.0 ave 250026 max 250026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250026 Ave neighs/atom = 86.215862 Neighbor list builds = 0 Dangerous builds = 0 2900 -10234.8210927731 eV 2.30927328405076 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05