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 = 4.05 4.05 4.05 Created orthogonal box = (0 -63.7835 0) to (39.0568 63.7835 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29948 6.17221 6.61362 Created 1489 atoms create_atoms CPU = 0.000756025 secs 1489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29948 6.17221 6.61362 Created 1489 atoms create_atoms CPU = 0.000635862 secs 1489 atoms in group lower Displacing atoms ... 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 10 31 3 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2952 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 6.562 | 6.562 | 6.562 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9865.8449 0 -9865.8449 -121.6543 62 0 -9899.2077 0 -9899.2077 -3642.171 Loop time of 1.26072 on 1 procs for 62 steps with 2952 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9865.84494895 -9899.19873289 -9899.20774707 Force two-norm initial, final = 21.9486 0.249683 Force max component initial, final = 2.95396 0.0588852 Final line search alpha, max atom move = 1 0.0588852 Iterations, force evaluations = 62 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2223 | 1.2223 | 1.2223 | 0.0 | 96.95 Neigh | 0.023225 | 0.023225 | 0.023225 | 0.0 | 1.84 Comm | 0.0075963 | 0.0075963 | 0.0075963 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007592 | | | 0.60 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10214 ave 10214 max 10214 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: 416642 ave 416642 max 416642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416642 Ave neighs/atom = 141.139 Neighbor list builds = 2 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.562 | 6.562 | 6.562 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -9899.2077 0 -9899.2077 -3642.171 49427.157 65 0 -9899.4114 0 -9899.4114 -579.03455 49233.802 Loop time of 0.060097 on 1 procs for 3 steps with 2952 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9899.20774707 -9899.40570606 -9899.41135971 Force two-norm initial, final = 145.962 9.40664 Force max component initial, final = 117.787 9.37448 Final line search alpha, max atom move = 4.75133e-05 0.000445413 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058584 | 0.058584 | 0.058584 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001208 | | | 2.01 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10240 ave 10240 max 10240 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: 416852 ave 416852 max 416852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416852 Ave neighs/atom = 141.21 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 6.7 | 6.7 | 6.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9899.4114 0 -9899.4114 -579.03455 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10240 ave 10240 max 10240 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: 417464 ave 417464 max 417464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417464 Ave neighs/atom = 141.417 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) = 6.7 | 6.7 | 6.7 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 -9899.4114 -9899.4114 39.002807 127.56703 9.8953019 -579.03455 -579.03455 304.64464 -2018.0108 -23.73748 2.5924172 1346.8193 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10240 ave 10240 max 10240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208732 ave 208732 max 208732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417464 ave 417464 max 417464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417464 Ave neighs/atom = 141.417 Neighbor list builds = 0 Dangerous builds = 0 2952 -9899.41135971451 eV 2.59241717183883 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01