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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -45.1154 0) to (31.8989 45.1154 4.98177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44615 6.05159 4.98177 Created 659 atoms create_atoms CPU = 0.000571012 secs 659 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44615 6.05159 4.98177 Created 659 atoms create_atoms CPU = 0.000416994 secs 659 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 16 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1296 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 7.92 | 7.92 | 7.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5392.1414 0 -5392.1414 6702.7475 67 0 -5470.4549 0 -5470.4549 -16622.576 Loop time of 2.2433 on 1 procs for 67 steps with 1296 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5392.14143272 -5470.44994712 -5470.4548815 Force two-norm initial, final = 62.3734 0.314334 Force max component initial, final = 17.2667 0.0410849 Final line search alpha, max atom move = 1 0.0410849 Iterations, force evaluations = 67 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2141 | 2.2141 | 2.2141 | 0.0 | 98.70 Neigh | 0.012031 | 0.012031 | 0.012031 | 0.0 | 0.54 Comm | 0.012382 | 0.012382 | 0.012382 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004829 | | | 0.22 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14335 ave 14335 max 14335 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: 800684 ave 800684 max 800684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800684 Ave neighs/atom = 617.812 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.92 | 7.92 | 7.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -5470.4549 0 -5470.4549 -16622.576 14338.822 78 0 -5471.7075 0 -5471.7075 -715.56096 14212.32 Loop time of 0.261497 on 1 procs for 11 steps with 1296 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5470.4548815 -5471.70747991 -5471.70754952 Force two-norm initial, final = 278.271 0.551572 Force max component initial, final = 265.686 0.115444 Final line search alpha, max atom move = 0.000512332 5.91454e-05 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25725 | 0.25725 | 0.25725 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003136 | | | 1.20 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14269 ave 14269 max 14269 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: 798896 ave 798896 max 798896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798896 Ave neighs/atom = 616.432 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 8.058 | 8.058 | 8.058 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5471.7075 0 -5471.7075 -715.56096 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14357 ave 14357 max 14357 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: 803136 ave 803136 max 803136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803136 Ave neighs/atom = 619.704 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) = 8.058 | 8.058 | 8.058 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 -5471.7075 -5471.7075 31.593601 90.230715 4.9855312 -715.56096 -715.56096 12.889577 -2163.5163 3.9438836 2.312537 903.47207 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 401568 ave 401568 max 401568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803136 ave 803136 max 803136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803136 Ave neighs/atom = 619.704 Neighbor list builds = 0 Dangerous builds = 0 1296 -5471.70754952162 eV 2.31253701300532 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02