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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -46.7893 0) to (23.3928 46.7893 3.65334) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.13501 5.13501 3.65334 Created 329 atoms create_atoms CPU = 0.00019002 secs 329 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.13501 5.13501 3.65334 Created 329 atoms create_atoms CPU = 7.70092e-05 secs 329 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 6 22 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 657 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 4.957 | 4.957 | 4.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2084.9763 0 -2084.9763 25173.282 89 0 -2142.1433 0 -2142.1433 1551.4748 Loop time of 0.397925 on 1 procs for 89 steps with 657 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2084.97634623 -2142.14136942 -2142.1433006 Force two-norm initial, final = 53.4924 0.182043 Force max component initial, final = 14.225 0.0429229 Final line search alpha, max atom move = 1 0.0429229 Iterations, force evaluations = 89 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38218 | 0.38218 | 0.38218 | 0.0 | 96.04 Neigh | 0.0061791 | 0.0061791 | 0.0061791 | 0.0 | 1.55 Comm | 0.0067861 | 0.0067861 | 0.0067861 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002783 | | | 0.70 Nlocal: 657 ave 657 max 657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7557 ave 7557 max 7557 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: 147548 ave 147548 max 147548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147548 Ave neighs/atom = 224.578 Neighbor list builds = 2 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.957 | 4.957 | 4.957 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -2142.1433 0 -2142.1433 1551.4748 7997.4121 96 0 -2142.2516 0 -2142.2516 -994.03467 8011.9633 Loop time of 0.02351 on 1 procs for 7 steps with 657 atoms 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2142.1433006 -2142.25155095 -2142.25156293 Force two-norm initial, final = 29.4454 0.509325 Force max component initial, final = 25.7523 0.323065 Final line search alpha, max atom move = 0.00441439 0.00142614 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022117 | 0.022117 | 0.022117 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009918 | | | 4.22 Nlocal: 657 ave 657 max 657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7551 ave 7551 max 7551 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: 147532 ave 147532 max 147532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147532 Ave neighs/atom = 224.554 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2142.2516 0 -2142.2516 -994.03467 Loop time of 1.19209e-06 on 1 procs for 0 steps with 657 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: 657 ave 657 max 657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7563 ave 7563 max 7563 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: 147506 ave 147506 max 147506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147506 Ave neighs/atom = 224.514 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) = 5.095 | 5.095 | 5.095 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 -2142.2516 -2142.2516 23.29556 93.57857 3.6752712 -994.03467 -994.03467 -64.335753 -2871.2907 -46.477572 2.2953191 142.2317 Loop time of 1.90735e-06 on 1 procs for 0 steps with 657 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: 657 ave 657 max 657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7563 ave 7563 max 7563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73753 ave 73753 max 73753 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147506 ave 147506 max 147506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147506 Ave neighs/atom = 224.514 Neighbor list builds = 0 Dangerous builds = 0 657 -2142.25156293188 eV 2.29531910381041 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00