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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -41.4583 0) to (20.7278 41.4583 2.57097) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.87001 2.87001 2.57097 Created 522 atoms create_atoms CPU = 0.000195026 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.87001 2.87001 2.57097 Created 522 atoms create_atoms CPU = 8.32081e-05 secs 522 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 5 19 1 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1024 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3011.86 0 3011.86 19020277 1 0 3011.86 0 3011.86 19020277 Loop time of 0.976926 on 1 procs for 1 steps with 1024 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3011.86001904 3011.86001904 3011.86001904 Force two-norm initial, final = 186.031 186.031 Force max component initial, final = 29.8594 29.8594 Final line search alpha, max atom move = 1.94939e-13 5.82077e-12 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97189 | 0.97189 | 0.97189 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040424 | 0.0040424 | 0.0040424 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009921 | | | 0.10 Nlocal: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18891 ave 18891 max 18891 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: 772320 ave 772320 max 772320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772320 Ave neighs/atom = 754.219 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 3011.86 0 3011.86 19020277 4418.6784 2 0 3011.86 0 3011.86 19020277 4418.6784 Loop time of 1.02138 on 1 procs for 1 steps with 1024 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 3011.86001904 3011.86001904 3011.86001904 Force two-norm initial, final = 74337 74337 Force max component initial, final = 52567.4 52567.4 Final line search alpha, max atom move = 2.21459e-18 1.16415e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0083 | 1.0083 | 1.0083 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036464 | 0.0036464 | 0.0036464 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009414 | | | 0.92 Nlocal: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18891 ave 18891 max 18891 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: 772320 ave 772320 max 772320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772320 Ave neighs/atom = 754.219 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 10.93 | 10.93 | 10.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3011.86 0 3011.86 19020277 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1024 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 | | 1.907e-06 | | |100.00 Nlocal: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18891 ave 18891 max 18891 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: 772320 ave 772320 max 772320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772320 Ave neighs/atom = 754.219 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) = 10.93 | 10.93 | 10.93 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 3011.86 3011.86 20.72784 82.916502 2.5709721 19020277 19020277 19060493 18942277 19058063 1.5944492 345.26428 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1024 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: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18891 ave 18891 max 18891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 386160 ave 386160 max 386160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 772320 ave 772320 max 772320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772320 Ave neighs/atom = 754.219 Neighbor list builds = 0 Dangerous builds = 0 1024 3011.86001903848 eV 1.5944492333402 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02