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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -40.4903 0) to (24.7936 40.4903 6.29757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.99896 3.91817 4.19838 Created 1489 atoms create_atoms CPU = 0.00070405 secs 1489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.99896 3.91817 4.19838 Created 1489 atoms create_atoms CPU = 0.000565052 secs 1489 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 18 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 50 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 17.71 | 17.71 | 17.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 8671.8758 0 8671.8758 19002031 1 0 8671.8758 0 8671.8758 19002031 Loop time of 2.70159 on 1 procs for 1 steps with 2928 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 8671.8757537 8671.8757537 8671.8757537 Force two-norm initial, final = 310.608 310.608 Force max component initial, final = 32.1009 32.1009 Final line search alpha, max atom move = 9.06636e-14 2.91038e-12 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6942 | 2.6942 | 2.6942 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005522 | 0.005522 | 0.005522 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001866 | | | 0.07 Nlocal: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21519 ave 21519 max 21519 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: 2.20799e+06 ave 2.20799e+06 max 2.20799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2207994 Ave neighs/atom = 754.096 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.71 | 17.71 | 17.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 8671.8758 0 8671.8758 19002031 12644.237 2 0 8671.8758 0 8671.8758 19002031 12644.237 Loop time of 2.78553 on 1 procs for 1 steps with 2928 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 8671.8757537 8671.8757537 8671.8757537 Force two-norm initial, final = 212568 212568 Force max component initial, final = 150468 150468 Final line search alpha, max atom move = 1.93422e-19 2.91038e-14 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7674 | 2.7674 | 2.7674 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046775 | 0.0046775 | 0.0046775 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01346 | | | 0.48 Nlocal: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21519 ave 21519 max 21519 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: 2.20799e+06 ave 2.20799e+06 max 2.20799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2207994 Ave neighs/atom = 754.096 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 17.22 | 17.22 | 17.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 8671.8758 0 8671.8758 19002031 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: 21519 ave 21519 max 21519 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: 2.20799e+06 ave 2.20799e+06 max 2.20799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2207994 Ave neighs/atom = 754.096 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) = 17.22 | 17.22 | 17.22 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 8671.8758 8671.8758 24.793557 80.980561 6.2975699 19002031 19002031 19066076 18914415 19025601 1.4495276 1022.9529 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21519 ave 21519 max 21519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.104e+06 ave 1.104e+06 max 1.104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.20799e+06 ave 2.20799e+06 max 2.20799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2207994 Ave neighs/atom = 754.096 Neighbor list builds = 0 Dangerous builds = 0 2928 8671.8757536987 eV 1.44952755241167 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06