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 = 2.86 2.86 2.86 Created orthogonal box = (0 -33.1097 0) to (23.4101 33.1097 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54226 4.94133 4.04465 Created 269 atoms create_atoms CPU = 0.000205994 secs 269 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54226 4.94133 4.04465 Created 269 atoms create_atoms CPU = 0.000108004 secs 269 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 19 2 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 538 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.5 | 4.5 | 4.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2042.7258 0 -2042.7258 138661.5 131 0 -2344.6426 0 -2344.6426 95286.168 Loop time of 0.362451 on 1 procs for 131 steps with 538 atoms 102.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2042.72584071 -2344.64051105 -2344.6425575 Force two-norm initial, final = 291.879 0.215002 Force max component initial, final = 74.1116 0.0329099 Final line search alpha, max atom move = 1 0.0329099 Iterations, force evaluations = 131 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34886 | 0.34886 | 0.34886 | 0.0 | 96.25 Neigh | 0.0040033 | 0.0040033 | 0.0040033 | 0.0 | 1.10 Comm | 0.0062039 | 0.0062039 | 0.0062039 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003386 | | | 0.93 Nlocal: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 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: 71682 ave 71682 max 71682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71682 Ave neighs/atom = 133.238 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 : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.5 | 4.5 | 4.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -2344.6426 0 -2344.6426 95286.168 6270.0338 185 0 -2357.5891 0 -2357.5891 -13476.259 6545.6036 Loop time of 0.088531 on 1 procs for 54 steps with 538 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2344.6425575 -2357.58795979 -2357.58911906 Force two-norm initial, final = 754.348 3.03767 Force max component initial, final = 612.458 1.56958 Final line search alpha, max atom move = 0.000200402 0.000314547 Iterations, force evaluations = 54 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082666 | 0.082666 | 0.082666 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004425 | | | 5.00 Nlocal: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 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: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 132.435 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2357.5891 0 -2357.5891 -13476.259 Loop time of 1.19209e-06 on 1 procs for 0 steps with 538 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: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3670 ave 3670 max 3670 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: 66586 ave 66586 max 66586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66586 Ave neighs/atom = 123.766 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) = 4.63 | 4.63 | 4.63 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 -2357.5891 -2357.5891 23.754235 66.21948 4.1612412 -13476.259 -13476.259 389.83607 -40706.874 -111.73894 2.3874841 3354.2268 Loop time of 1.19209e-06 on 1 procs for 0 steps with 538 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: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3670 ave 3670 max 3670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33293 ave 33293 max 33293 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66586 ave 66586 max 66586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66586 Ave neighs/atom = 123.766 Neighbor list builds = 0 Dangerous builds = 0 538 -2357.58911905923 eV 2.38748412586742 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00