LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -72.7534 0) to (42.0021 72.7534 6.28462) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64207 5.79103 6.28462 Created 1610 atoms create_atoms CPU = 0.000684977 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64207 5.79103 6.28462 Created 1610 atoms create_atoms CPU = 0.00061512 secs 1610 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 39 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 3190 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 6.662 | 6.662 | 6.662 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13298.412 0 -13298.412 1964.3647 829 0 -13510.29 0 -13510.29 -25224.911 Loop time of 16.8206 on 1 procs for 829 steps with 3190 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13298.4124956 -13510.2774841 -13510.2898961 Force two-norm initial, final = 56.0337 0.487314 Force max component initial, final = 11.1798 0.112028 Final line search alpha, max atom move = 0.765867 0.0857985 Iterations, force evaluations = 829 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.298 | 16.298 | 16.298 | 0.0 | 96.89 Neigh | 0.2669 | 0.2669 | 0.2669 | 0.0 | 1.59 Comm | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1047 | | | 0.62 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13124 ave 13124 max 13124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 495820 ave 495820 max 495820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495820 Ave neighs/atom = 155.429 Neighbor list builds = 20 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.049 | 7.049 | 7.049 Mbytes Step Temp E_pair E_mol TotEng Press Volume 829 0 -13510.29 0 -13510.29 -25224.911 38409.055 857 0 -13529.454 0 -13529.454 2.5331739 37776.575 Loop time of 0.292931 on 1 procs for 28 steps with 3190 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13510.2898961 -13529.4508389 -13529.4541698 Force two-norm initial, final = 1367.56 4.28404 Force max component initial, final = 1367.47 0.95717 Final line search alpha, max atom move = 8.87065e-05 8.49072e-05 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27084 | 0.27084 | 0.27084 | 0.0 | 92.46 Neigh | 0.01092 | 0.01092 | 0.01092 | 0.0 | 3.73 Comm | 0.0024977 | 0.0024977 | 0.0024977 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00867 | | | 2.96 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13107 ave 13107 max 13107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 502064 ave 502064 max 502064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502064 Ave neighs/atom = 157.387 Neighbor list builds = 1 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 7.185 | 7.185 | 7.185 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13529.454 0 -13529.454 2.5331739 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3190 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13067 ave 13067 max 13067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 502536 ave 502536 max 502536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502536 Ave neighs/atom = 157.535 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) = 7.185 | 7.185 | 7.185 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 -13529.454 -13529.454 40.864761 145.50681 6.3531674 2.5331739 2.5331739 25.501352 23.13632 -41.03815 2.2016237 4921.767 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3190 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13067 ave 13067 max 13067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251268 ave 251268 max 251268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 502536 ave 502536 max 502536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502536 Ave neighs/atom = 157.535 Neighbor list builds = 0 Dangerous builds = 0 3190 -13529.4534092239 eV 2.20162367020518 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17