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 = 6.40011 6.40011 6.40011 Created orthogonal box = (0 -78.9122 0) to (27.8974 78.9122 9.05112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.278 8.30588 9.05112 Created 306 atoms create_atoms CPU = 0.000293016 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 10.278 8.30588 9.05112 Created 306 atoms create_atoms CPU = 0.000164986 secs 306 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 7 34 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 596 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 7 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2420.8946 0 -2420.8946 319313.89 1 0 -2420.8946 0 -2420.8946 319313.89 Loop time of 0.021508 on 1 procs for 1 steps with 596 atoms 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2420.89455391 -2420.89455391 -2420.89455391 Force two-norm initial, final = 25.0251 25.0251 Force max component initial, final = 4.40211 4.40211 Final line search alpha, max atom move = 1.05781e-11 4.65661e-11 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020748 | 0.020748 | 0.020748 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002782 | | | 1.29 Nlocal: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3023 ave 3023 max 3023 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: 31504 ave 31504 max 31504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31504 Ave neighs/atom = 52.8591 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) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -2420.8946 0 -2420.8946 319313.89 39851.135 2 0 -2420.8946 0 -2420.8946 319313.89 39851.135 Loop time of 0.022928 on 1 procs for 1 steps with 596 atoms 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2420.89455391 -2420.89455391 -2420.89455391 Force two-norm initial, final = 11282.4 11282.4 Force max component initial, final = 7998.64 7998.64 Final line search alpha, max atom move = 5.82175e-17 4.65661e-13 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021021 | 0.021021 | 0.021021 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001438 | | | 6.27 Nlocal: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3023 ave 3023 max 3023 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: 31504 ave 31504 max 31504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31504 Ave neighs/atom = 52.8591 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 7 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.639 | 4.639 | 4.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2420.8946 0 -2420.8946 319313.89 Loop time of 9.53674e-07 on 1 procs for 0 steps with 596 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: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3023 ave 3023 max 3023 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: 31504 ave 31504 max 31504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31504 Ave neighs/atom = 52.8591 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) = 4.639 | 4.639 | 4.639 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 -2420.8946 -2420.8946 27.897424 157.82446 9.0511194 319313.89 319313.89 319901.06 316462.9 321577.71 4.1529384 1409.6005 Loop time of 9.53674e-07 on 1 procs for 0 steps with 596 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: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3023 ave 3023 max 3023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15752 ave 15752 max 15752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31504 ave 31504 max 31504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31504 Ave neighs/atom = 52.8591 Neighbor list builds = 0 Dangerous builds = 0 596 -246.871252564453 eV 4.1529383894625 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00