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 -56.9284 0) to (34.8592 56.9284 8.85424) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62245 5.50885 5.90283 Created 1490 atoms create_atoms CPU = 0.000521898 secs 1490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62245 5.50885 5.90283 Created 1490 atoms create_atoms CPU = 0.000426054 secs 1490 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 = 13 42 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 52 atoms, new total = 2928 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 = 13 42 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) = 5.184 | 5.184 | 5.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10297.923 0 -10297.923 -3636.7449 30 0 -10350.163 0 -10350.163 -18100.023 Loop time of 0.443162 on 1 procs for 30 steps with 2928 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10297.9227298 -10350.1628736 -10350.1628736 Force two-norm initial, final = 13.7725 0.933146 Force max component initial, final = 2.63922 0.22113 Final line search alpha, max atom move = 7.80141e-09 1.72512e-09 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4272 | 0.4272 | 0.4272 | 0.0 | 96.40 Neigh | 0.006947 | 0.006947 | 0.006947 | 0.0 | 1.57 Comm | 0.004245 | 0.004245 | 0.004245 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004773 | | | 1.08 Nlocal: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6560 ave 6560 max 6560 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: 158672 ave 158672 max 158672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158672 Ave neighs/atom = 54.1913 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.184 | 5.184 | 5.184 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -10350.163 0 -10350.163 -18100.023 35142.128 36 0 -10351.842 0 -10351.842 -5790.7747 34819.533 Loop time of 0.0282991 on 1 procs for 6 steps with 2928 atoms 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10350.1628736 -10351.8411758 -10351.8416286 Force two-norm initial, final = 434.932 1.11368 Force max component initial, final = 316.57 0.316259 Final line search alpha, max atom move = 0.00028721 9.08328e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026686 | 0.026686 | 0.026686 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001338 | | | 4.73 Nlocal: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6556 ave 6556 max 6556 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: 158844 ave 158844 max 158844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158844 Ave neighs/atom = 54.25 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 = 13 42 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) = 5.322 | 5.322 | 5.322 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 10256.152 0 10256.152 -5790.7747 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2928 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: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6564 ave 6564 max 6564 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: 158980 ave 158980 max 158980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158980 Ave neighs/atom = 54.2964 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) = 5.322 | 5.322 | 5.322 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 10256.152 -10351.842 34.711826 113.85688 8.8102094 -5790.7747 -5790.7747 -14.490753 -17361.392 3.5590369 2.2895548 900.67932 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2928 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: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6564 ave 6564 max 6564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79490 ave 79490 max 79490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158980 ave 158980 max 158980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158980 Ave neighs/atom = 54.2964 Neighbor list builds = 0 Dangerous builds = 0 2928 10256.1520397045 eV 2.28955483166655 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00