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 -51.5504 0) to (29.7612 51.5504 4.45305) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.99777 4.10331 4.45305 Created 1610 atoms create_atoms CPU = 0.000686884 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.99777 4.10331 4.45305 Created 1610 atoms create_atoms CPU = 0.000602007 secs 1610 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 = 7 23 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 40 atoms, new total = 3180 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 = 7 23 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) = 18.54 | 18.54 | 18.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 9388.9566 0 9388.9566 19183969 1 0 9388.9566 0 9388.9566 19183969 Loop time of 2.97722 on 1 procs for 1 steps with 3180 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 9388.9565572 9388.9565572 9388.9565572 Force two-norm initial, final = 273.777 273.777 Force max component initial, final = 29.7483 29.7483 Final line search alpha, max atom move = 9.78334e-14 2.91038e-12 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9683 | 2.9683 | 2.9683 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068693 | 0.0068693 | 0.0068693 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002075 | | | 0.07 Nlocal: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29018 ave 29018 max 29018 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: 2.41e+06 ave 2.41e+06 max 2.41e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2409996 Ave neighs/atom = 757.86 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) = 18.54 | 18.54 | 18.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 9388.9566 0 9388.9566 19183969 13663.747 2 0 9388.9566 0 9388.9566 19183969 13663.747 Loop time of 2.99977 on 1 procs for 1 steps with 3180 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 9388.9565572 9388.9565572 9388.9565572 Force two-norm initial, final = 231717 231717 Force max component initial, final = 163877 163877 Final line search alpha, max atom move = 1.77596e-19 2.91038e-14 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9771 | 2.9771 | 2.9771 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059459 | 0.0059459 | 0.0059459 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01671 | | | 0.56 Nlocal: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29018 ave 29018 max 29018 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: 2.41e+06 ave 2.41e+06 max 2.41e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2409996 Ave neighs/atom = 757.86 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 = 7 23 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) = 18.05 | 18.05 | 18.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 9388.9566 0 9388.9566 19183969 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3180 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: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29018 ave 29018 max 29018 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: 2.41e+06 ave 2.41e+06 max 2.41e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2409996 Ave neighs/atom = 757.86 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) = 18.05 | 18.05 | 18.05 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 9388.9566 9388.9566 29.761154 103.1008 4.4530544 19183969 19183969 19209070 19127050 19215787 1.4106189 810.72075 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3180 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: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29018 ave 29018 max 29018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.205e+06 ave 1.205e+06 max 1.205e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.41e+06 ave 2.41e+06 max 2.41e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2409996 Ave neighs/atom = 757.86 Neighbor list builds = 0 Dangerous builds = 0 3180 9388.95655719735 eV 1.41061890122217 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06