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 -47.9584 0) to (29.3662 47.9584 8.85424) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33931 5.44941 5.90283 Created 1073 atoms create_atoms CPU = 0.000576019 secs 1073 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33931 5.44941 5.90283 Created 1073 atoms create_atoms CPU = 0.000448942 secs 1073 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 = 11 35 4 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 86 atoms, new total = 2060 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 = 11 35 4 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) = 5.064 | 5.064 | 5.064 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7228.6971 0 -7228.6971 -7507.4819 60 0 -7269.6386 0 -7269.6386 -27820.268 Loop time of 0.320981 on 1 procs for 60 steps with 2060 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7228.6970504 -7269.63301665 -7269.63858858 Force two-norm initial, final = 4.06002 0.172528 Force max component initial, final = 0.33196 0.0127749 Final line search alpha, max atom move = 1 0.0127749 Iterations, force evaluations = 60 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30834 | 0.30834 | 0.30834 | 0.0 | 96.06 Neigh | 0.0048869 | 0.0048869 | 0.0048869 | 0.0 | 1.52 Comm | 0.003248 | 0.003248 | 0.003248 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004509 | | | 1.40 Nlocal: 2060 ave 2060 max 2060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5029 ave 5029 max 5029 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: 110896 ave 110896 max 110896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110896 Ave neighs/atom = 53.833 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.064 | 5.064 | 5.064 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -7269.6386 0 -7269.6386 -27820.268 24939.871 69 0 -7272.3615 0 -7272.3615 -8102.6329 24567.007 Loop time of 0.0412219 on 1 procs for 9 steps with 2060 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7269.63858858 -7272.36109677 -7272.36145164 Force two-norm initial, final = 495.078 0.465544 Force max component initial, final = 356.7 0.0786409 Final line search alpha, max atom move = 0.000377927 2.97205e-05 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0389 | 0.0389 | 0.0389 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001954 | | | 4.74 Nlocal: 2060 ave 2060 max 2060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043 ave 5043 max 5043 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: 110800 ave 110800 max 110800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110800 Ave neighs/atom = 53.7864 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 = 11 35 4 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) = 5.202 | 5.202 | 5.202 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 7153.624 0 7153.624 -8102.6329 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2060 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: 2060 ave 2060 max 2060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5074 ave 5074 max 5074 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: 110834 ave 110834 max 110834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110834 Ave neighs/atom = 53.8029 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) = 5.202 | 5.202 | 5.202 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 7153.624 -7272.3615 29.132847 95.916851 8.7917312 -8102.6329 -8102.6329 0.46931138 -24303.457 -4.9113426 2.440025 318.20965 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2060 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: 2060 ave 2060 max 2060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5074 ave 5074 max 5074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55417 ave 55417 max 55417 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110834 ave 110834 max 110834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110834 Ave neighs/atom = 53.8029 Neighbor list builds = 0 Dangerous builds = 0 2060 7153.62397761533 eV 2.44002496820267 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00