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 -42.1582 0) to (21.0773 42.1582 3.61473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95937 4.95937 3.61473 Created 274 atoms create_atoms CPU = 0.000231981 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95937 4.95937 3.61473 Created 274 atoms create_atoms CPU = 9.58443e-05 secs 274 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 = 8 31 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 14 atoms, new total = 534 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 = 8 31 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) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1870.7873 0 -1870.7873 -891.38673 15 0 -1880.5335 0 -1880.5335 -13576.646 Loop time of 0.058501 on 1 procs for 15 steps with 534 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1870.7872994 -1880.53325851 -1880.53354143 Force two-norm initial, final = 14.6337 0.873478 Force max component initial, final = 4.21019 0.131755 Final line search alpha, max atom move = 0.000369336 4.86617e-05 Iterations, force evaluations = 15 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055653 | 0.055653 | 0.055653 | 0.0 | 95.13 Neigh | 0.001116 | 0.001116 | 0.001116 | 0.0 | 1.91 Comm | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000602 | | | 1.03 Nlocal: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 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: 28748 ave 28748 max 28748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28748 Ave neighs/atom = 53.8352 Neighbor list builds = 1 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.468 | 4.468 | 4.468 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -1880.5335 0 -1880.5335 -13576.646 6423.9727 21 0 -1880.9423 0 -1880.9423 -4249.0191 6378.8313 Loop time of 0.00974083 on 1 procs for 6 steps with 534 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1880.53354143 -1880.94115438 -1880.94225585 Force two-norm initial, final = 61.7839 1.03092 Force max component initial, final = 49.1669 0.28303 Final line search alpha, max atom move = 0.00034025 9.63011e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0089719 | 0.0089719 | 0.0089719 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005865 | | | 6.02 Nlocal: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 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: 28700 ave 28700 max 28700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28700 Ave neighs/atom = 53.7453 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 = 8 31 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) = 4.606 | 4.606 | 4.606 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1866.6217 0 1866.6217 -4249.0191 Loop time of 1.19209e-06 on 1 procs for 0 steps with 534 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: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 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: 28748 ave 28748 max 28748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28748 Ave neighs/atom = 53.8352 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) = 4.606 | 4.606 | 4.606 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 1866.6217 -1880.9423 20.972005 84.316493 3.6073529 -4249.0191 -4249.0191 65.817111 -12741.931 -70.943902 2.2896395 175.48704 Loop time of 9.53674e-07 on 1 procs for 0 steps with 534 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: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14374 ave 14374 max 14374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28748 ave 28748 max 28748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28748 Ave neighs/atom = 53.8352 Neighbor list builds = 0 Dangerous builds = 0 534 1866.62168716957 eV 2.28963948655977 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00