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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -54.9512 0) to (54.9472 54.9512 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0492 5.0492 4.0398 Created 742 atoms create_atoms CPU = 0.000258923 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0492 5.0492 4.0398 Created 742 atoms create_atoms CPU = 0.000126839 secs 742 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 10 19 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1460 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 10 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 11.03 | 11.03 | 11.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4152.4012 0 -4152.4012 33.786591 328 0 -4186.4318 0 -4186.4318 -6357.748 Loop time of 6.97917 on 1 procs for 328 steps with 1460 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 = -4152.40123938 -4186.43175902 -4186.43175902 Force two-norm initial, final = 22.8852 4.09644e-05 Force max component initial, final = 4.98521 5.31432e-06 Final line search alpha, max atom move = 1 5.31432e-06 Iterations, force evaluations = 328 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8865 | 6.8865 | 6.8865 | 0.0 | 98.67 Neigh | 0.029236 | 0.029236 | 0.029236 | 0.0 | 0.42 Comm | 0.046321 | 0.046321 | 0.046321 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01712 | | | 0.25 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16236 ave 16236 max 16236 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: 579032 ave 579032 max 579032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579032 Ave neighs/atom = 396.597 Neighbor list builds = 3 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 : 328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.03 | 11.03 | 11.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 328 0 -4186.4318 0 -4186.4318 -6357.748 24395.67 1328 0 -4186.8225 0 -4186.8225 -1024.3693 24218.741 Loop time of 22.3265 on 1 procs for 1000 steps with 1460 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4186.43175902 -4186.82252194 -4186.8225221 Force two-norm initial, final = 128.834 0.0171975 Force max component initial, final = 105.074 0.00887403 Final line search alpha, max atom move = 0.0383489 0.000340309 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.791 | 21.791 | 21.791 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14206 | 0.14206 | 0.14206 | 0.0 | 0.64 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3937 | | | 1.76 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16264 ave 16264 max 16264 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: 570656 ave 570656 max 570656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570656 Ave neighs/atom = 390.86 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 10 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 10.16 | 10.16 | 10.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4186.8225 0 -4186.8225 -1024.3693 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16292 ave 16292 max 16292 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: 587764 ave 587764 max 587764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587764 Ave neighs/atom = 402.578 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.16 | 10.16 | 10.16 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 -4186.8225 -4186.8225 54.510205 109.90248 4.0426511 -1024.3693 -1024.3693 0.014949353 -3072.5354 -0.58747046 2.5507966 872.65603 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16292 ave 16292 max 16292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293882 ave 293882 max 293882 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587764 ave 587764 max 587764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587764 Ave neighs/atom = 402.578 Neighbor list builds = 0 Dangerous builds = 0 1460 -4186.82252210171 eV 2.55079659699249 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:29