LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -61.6946 0) to (30.8453 61.6946 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.31815 5.31815 4.05018 Created 466 atoms create_atoms CPU = 0.000244141 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.31815 5.31815 4.05018 Created 466 atoms create_atoms CPU = 8.60691e-05 secs 466 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 8 30 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 916 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.009 | 5.009 | 5.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3267.7231 0 -3267.7231 -2422.1594 107 0 -3273.5666 0 -3273.5666 -3885.9845 Loop time of 0.721498 on 1 procs for 107 steps with 916 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3267.72313853 -3273.56659294 -3273.56659294 Force two-norm initial, final = 6.75382 0.00602604 Force max component initial, final = 1.73352 0.00137801 Final line search alpha, max atom move = 0.000244141 3.36429e-07 Iterations, force evaluations = 107 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70279 | 0.70279 | 0.70279 | 0.0 | 97.41 Neigh | 0.0025301 | 0.0025301 | 0.0025301 | 0.0 | 0.35 Comm | 0.011082 | 0.011082 | 0.011082 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005101 | | | 0.71 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 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: 127824 ave 127824 max 127824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127824 Ave neighs/atom = 139.546 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 : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.011 | 5.011 | 5.011 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -3273.5666 0 -3273.5666 -3885.9845 15414.864 111 0 -3273.6568 0 -3273.6568 -384.7483 15344.033 Loop time of 0.157381 on 1 procs for 4 steps with 916 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3273.56659294 -3273.65677712 -3273.65677712 Force two-norm initial, final = 52.6536 2.27979 Force max component initial, final = 39.5278 1.99206 Final line search alpha, max atom move = 2.17599e-09 4.33471e-09 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14981 | 0.14981 | 0.14981 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005749 | | | 3.65 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 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: 127876 ave 127876 max 127876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127876 Ave neighs/atom = 139.603 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.149 | 5.149 | 5.149 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3273.6568 0 -3273.6568 -384.7483 Loop time of 1.19209e-06 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7304 ave 7304 max 7304 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: 127916 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 139.646 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 -3273.6568 -3273.6568 30.783118 123.38913 4.0397084 -384.7483 -384.7483 207.58562 -1246.6216 -115.20895 2.5196544 531.46684 Loop time of 2.14577e-06 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7304 ave 7304 max 7304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63958 ave 63958 max 63958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 139.646 Neighbor list builds = 0 Dangerous builds = 0 916 -3273.65590355847 eV 2.51965444903079 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00