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 -27.6928 0) to (13.8451 27.6928 2.57097) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.34192 3.34192 2.57097 Created 233 atoms create_atoms CPU = 0.000200033 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.34192 3.34192 2.57097 Created 233 atoms create_atoms CPU = 8.2016e-05 secs 233 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 = 4 13 1 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 13 atoms, new total = 453 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 = 4 13 1 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) = 5.764 | 5.764 | 5.764 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1348.353 0 1348.353 18710668 1 0 1348.353 0 1348.353 18710668 Loop time of 0.465866 on 1 procs for 1 steps with 453 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1348.35303616 1348.35303616 1348.35303616 Force two-norm initial, final = 144.174 144.174 Force max component initial, final = 25.6593 25.6593 Final line search alpha, max atom move = 4.53697e-13 1.16415e-11 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46301 | 0.46301 | 0.46301 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023 | 0.0023 | 0.0023 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005517 | | | 0.12 Nlocal: 453 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10747 ave 10747 max 10747 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: 338844 ave 338844 max 338844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338844 Ave neighs/atom = 748 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) = 5.764 | 5.764 | 5.764 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 1348.353 0 1348.353 18710668 1971.4711 2 0 1348.353 0 1348.353 18710668 1971.4711 Loop time of 0.487376 on 1 procs for 1 steps with 453 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1348.35303616 1348.35303616 1348.35303616 Force two-norm initial, final = 32648.5 32648.5 Force max component initial, final = 23108.7 23108.7 Final line search alpha, max atom move = 1.00754e-17 2.32831e-13 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47959 | 0.47959 | 0.47959 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021148 | 0.0021148 | 0.0021148 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005672 | | | 1.16 Nlocal: 453 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10747 ave 10747 max 10747 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: 338844 ave 338844 max 338844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338844 Ave neighs/atom = 748 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 = 4 13 1 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) = 5.902 | 5.902 | 5.902 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1348.353 0 1348.353 18710668 Loop time of 1.90735e-06 on 1 procs for 0 steps with 453 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: 453 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10747 ave 10747 max 10747 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: 338844 ave 338844 max 338844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338844 Ave neighs/atom = 748 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) = 5.902 | 5.902 | 5.902 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 1348.353 1348.353 13.845109 55.385577 2.5709721 18710668 18710668 18742690 18609300 18780012 1.4569059 240.21288 Loop time of 2.14577e-06 on 1 procs for 0 steps with 453 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 | | 2.146e-06 | | |100.00 Nlocal: 453 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10747 ave 10747 max 10747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169422 ave 169422 max 169422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 338844 ave 338844 max 338844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338844 Ave neighs/atom = 748 Neighbor list builds = 0 Dangerous builds = 0 453 1348.35303615908 eV 1.45690593986482 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01