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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -40.3339 0) to (20.1649 40.3339 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64618 5.64618 4.03299 Created 201 atoms create_atoms CPU = 0.000226974 secs 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64618 5.64618 4.03299 Created 201 atoms create_atoms CPU = 7.70092e-05 secs 201 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 3 12 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 399 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 3 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 5.352 | 5.352 | 5.352 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1120.8904 0 -1120.8904 18379.796 97 0 -1159.4787 0 -1159.4787 854.20519 Loop time of 0.964029 on 1 procs for 97 steps with 399 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1120.89039805 -1159.47763453 -1159.47873288 Force two-norm initial, final = 33.3159 0.107471 Force max component initial, final = 9.76799 0.0177762 Final line search alpha, max atom move = 1 0.0177762 Iterations, force evaluations = 97 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93011 | 0.93011 | 0.93011 | 0.0 | 96.48 Neigh | 0.021891 | 0.021891 | 0.021891 | 0.0 | 2.27 Comm | 0.0092633 | 0.0092633 | 0.0092633 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002768 | | | 0.29 Nlocal: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9737 ave 9737 max 9737 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: 265092 ave 265092 max 265092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265092 Ave neighs/atom = 664.391 Neighbor list builds = 4 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.352 | 5.352 | 5.352 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -1159.4787 0 -1159.4787 854.20519 6560.3103 104 0 -1159.5432 0 -1159.5432 -1094.5538 6577.0691 Loop time of 0.052876 on 1 procs for 7 steps with 399 atoms 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1159.47873288 -1159.54210923 -1159.54316276 Force two-norm initial, final = 16.024 0.225346 Force max component initial, final = 14.8275 0.0415129 Final line search alpha, max atom move = 0.000593115 2.4622e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051511 | 0.051511 | 0.051511 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009408 | | | 1.78 Nlocal: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9745 ave 9745 max 9745 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: 265188 ave 265188 max 265188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265188 Ave neighs/atom = 664.632 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 3 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 5.489 | 5.489 | 5.489 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1159.5432 0 -1159.5432 -1094.5538 Loop time of 1.19209e-06 on 1 procs for 0 steps with 399 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: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9761 ave 9761 max 9761 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: 263874 ave 263874 max 263874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263874 Ave neighs/atom = 661.338 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) = 5.489 | 5.489 | 5.489 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 -1159.5432 -1159.5432 20.079025 80.667836 4.0605922 -1094.5538 -1094.5538 -5.2971291 -3269.0099 -9.3542724 2.530794 162.96084 Loop time of 2.14577e-06 on 1 procs for 0 steps with 399 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: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9761 ave 9761 max 9761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131937 ave 131937 max 131937 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263874 ave 263874 max 263874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263874 Ave neighs/atom = 661.338 Neighbor list builds = 0 Dangerous builds = 0 399 -1159.54316275992 eV 2.53079401871491 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01