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 = 3.70049 3.70049 3.70049 Created orthogonal box = (0 -39.5141 0) to (27.9381 39.5141 5.23328) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.39155 6.23848 5.23328 Created 458 atoms create_atoms CPU = 0.000280857 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.39155 6.23848 5.23328 Created 458 atoms create_atoms CPU = 0.0001719 secs 458 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 30 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 904 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1320.2504 0 -1320.2504 8053.8569 39 0 -1343.4663 0 -1343.4663 -1755.2164 Loop time of 0.029166 on 1 procs for 39 steps with 904 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.25039004 -1343.4650464 -1343.46633359 Force two-norm initial, final = 34.328 0.159248 Force max component initial, final = 10.353 0.0441276 Final line search alpha, max atom move = 1 0.0441276 Iterations, force evaluations = 39 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027011 | 0.027011 | 0.027011 | 0.0 | 92.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001046 | | | 3.59 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 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: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 53.4602 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -1343.4663 0 -1343.4663 -1755.2164 11554.517 40 0 -1343.4669 0 -1343.4669 -1554.6935 11552.36 Loop time of 0.00130701 on 1 procs for 1 steps with 904 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1343.46633359 -1343.46633359 -1343.46686837 Force two-norm initial, final = 3.23252 1.13976 Force max component initial, final = 3.00491 1.04805 Final line search alpha, max atom move = 0.000332788 0.000348779 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001321 | | | 10.11 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 53.615 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.687 | 4.687 | 4.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1343.4669 0 -1343.4669 -1554.6935 Loop time of 1.19209e-06 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 53.615 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) = 4.687 | 4.687 | 4.687 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 -1343.4669 -1343.4669 27.929465 79.028157 5.2339098 -1554.6935 -1554.6935 58.15212 -4867.6026 145.36983 2.3463183 192.37577 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24234 ave 24234 max 24234 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 53.615 Neighbor list builds = 0 Dangerous builds = 0 904 -1343.46686837255 eV 2.34631832587184 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00