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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -49.0255 0) to (24.5113 49.0255 2.86883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.69348 3.69348 2.86883 Created 293 atoms create_atoms CPU = 0.000222206 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.69348 3.69348 2.86883 Created 293 atoms create_atoms CPU = 8.79765e-05 secs 293 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 20 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 582 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.36 | 5.36 | 5.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2347.2694 0 -2347.2694 17703.744 74 0 -2391.3608 0 -2391.3608 1149.0139 Loop time of 0.737753 on 1 procs for 74 steps with 582 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2347.2693578 -2391.35873925 -2391.36075172 Force two-norm initial, final = 73.1154 0.198083 Force max component initial, final = 26.9073 0.0308376 Final line search alpha, max atom move = 1 0.0308376 Iterations, force evaluations = 74 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72034 | 0.72034 | 0.72034 | 0.0 | 97.64 Neigh | 0.003741 | 0.003741 | 0.003741 | 0.0 | 0.51 Comm | 0.010324 | 0.010324 | 0.010324 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003353 | | | 0.45 Nlocal: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9802 ave 9802 max 9802 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: 223718 ave 223718 max 223718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223718 Ave neighs/atom = 384.395 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.36 | 5.36 | 5.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -2391.3608 0 -2391.3608 1149.0139 6894.8181 93 0 -2392.037 0 -2392.037 9725.8867 6858.5583 Loop time of 0.116758 on 1 procs for 19 steps with 582 atoms 102.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2391.36075172 -2392.03623128 -2392.03704453 Force two-norm initial, final = 59.5118 1.53345 Force max component initial, final = 56.3762 1.07989 Final line search alpha, max atom move = 0.000805263 0.000869598 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11202 | 0.11202 | 0.11202 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003528 | | | 3.02 Nlocal: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9794 ave 9794 max 9794 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: 224940 ave 224940 max 224940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224940 Ave neighs/atom = 386.495 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.497 | 5.497 | 5.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2392.037 0 -2392.037 9725.8867 Loop time of 9.53674e-07 on 1 procs for 0 steps with 582 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: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9738 ave 9738 max 9738 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: 223936 ave 223936 max 223936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223936 Ave neighs/atom = 384.77 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) = 5.497 | 5.497 | 5.497 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 -2392.037 -2392.037 24.845266 98.050923 2.8153831 9725.8867 9725.8867 112.98716 28817.107 247.56582 2.3181151 367.82543 Loop time of 1.19209e-06 on 1 procs for 0 steps with 582 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: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9738 ave 9738 max 9738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111968 ave 111968 max 111968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223936 ave 223936 max 223936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223936 Ave neighs/atom = 384.77 Neighbor list builds = 0 Dangerous builds = 0 582 -2392.03704452565 eV 2.3181150531444 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00