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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -53.1291 0) to (18.7827 53.1291 5.112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86959 5.90283 5.112 Created 434 atoms create_atoms CPU = 0.00041914 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86959 5.90283 5.112 Created 434 atoms create_atoms CPU = 0.000313997 secs 434 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 7 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 852 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 7 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.56 | 4.56 | 4.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2999.1293 0 -2999.1293 -3022.5687 33 0 -3005.2485 0 -3005.2485 -9705.1861 Loop time of 0.0864921 on 1 procs for 33 steps with 852 atoms 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2999.1292581 -3005.2454757 -3005.24845847 Force two-norm initial, final = 5.99567 0.152544 Force max component initial, final = 1.73441 0.0254359 Final line search alpha, max atom move = 1 0.0254359 Iterations, force evaluations = 33 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083946 | 0.083946 | 0.083946 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00116 | | | 1.34 Nlocal: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 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: 45568 ave 45568 max 45568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45568 Ave neighs/atom = 53.4836 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.56 | 4.56 | 4.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -3005.2485 0 -3005.2485 -9705.1861 10202.6 38 0 -3005.4093 0 -3005.4093 -2466.405 10147.847 Loop time of 0.00743699 on 1 procs for 5 steps with 852 atoms 134.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3005.24845847 -3005.4066099 -3005.40931099 Force two-norm initial, final = 76.2072 1.78261 Force max component initial, final = 61.1466 1.58948 Final line search alpha, max atom move = 0.000138512 0.000220163 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0069063 | 0.0069063 | 0.0069063 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004199 | | | 5.65 Nlocal: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 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: 45832 ave 45832 max 45832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45832 Ave neighs/atom = 53.7934 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 7 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.698 | 4.698 | 4.698 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2990.8299 0 2990.8299 -2466.405 Loop time of 0 on 1 procs for 0 steps with 852 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 | | 0 | | | 0.00 Nlocal: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3594 ave 3594 max 3594 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: 45844 ave 45844 max 45844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45844 Ave neighs/atom = 53.8075 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) = 4.698 | 4.698 | 4.698 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 2990.8299 -3005.4093 18.700875 106.25815 5.1068103 -2466.405 -2466.405 -249.85964 -7026.1148 -123.24063 2.3097854 256.39051 Loop time of 9.53674e-07 on 1 procs for 0 steps with 852 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: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3594 ave 3594 max 3594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22922 ave 22922 max 22922 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45844 ave 45844 max 45844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45844 Ave neighs/atom = 53.8075 Neighbor list builds = 0 Dangerous builds = 0 852 2990.82988219141 eV 2.30978541556958 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00