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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -47.843 0) to (22.5517 47.843 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74772 5.87501 5.17371 Created 458 atoms create_atoms CPU = 0.000253916 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74772 5.87501 5.17371 Created 458 atoms create_atoms CPU = 0.000149012 secs 458 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 27 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 890 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.988 | 4.988 | 4.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3528.4338 0 -3528.4338 -4788.8923 862 0 -3593.4639 0 -3593.4639 -76123.944 Loop time of 4.61534 on 1 procs for 862 steps with 890 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3528.43378637 -3593.46049059 -3593.46385726 Force two-norm initial, final = 2.40568 0.193949 Force max component initial, final = 0.393938 0.0179323 Final line search alpha, max atom move = 1 0.0179323 Iterations, force evaluations = 862 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4805 | 4.4805 | 4.4805 | 0.0 | 97.08 Neigh | 0.040746 | 0.040746 | 0.040746 | 0.0 | 0.88 Comm | 0.058557 | 0.058557 | 0.058557 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03555 | | | 0.77 Nlocal: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5575 ave 5575 max 5575 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: 118348 ave 118348 max 118348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118348 Ave neighs/atom = 132.975 Neighbor list builds = 13 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 : 862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 862 0 -3593.4639 0 -3593.4639 -76123.944 11164.238 903 0 -3610.321 0 -3610.321 -12213.634 10631.613 Loop time of 0.0939279 on 1 procs for 41 steps with 890 atoms 106.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3593.46385726 -3610.31970948 -3610.32102023 Force two-norm initial, final = 762.889 7.91934 Force max component initial, final = 666.967 6.71408 Final line search alpha, max atom move = 0.00191999 0.012891 Iterations, force evaluations = 41 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088936 | 0.088936 | 0.088936 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003835 | | | 4.08 Nlocal: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5578 ave 5578 max 5578 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: 118248 ave 118248 max 118248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118248 Ave neighs/atom = 132.863 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.128 | 5.128 | 5.128 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3610.321 0 -3610.321 -12213.634 Loop time of 9.53674e-07 on 1 procs for 0 steps with 890 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: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5733 ave 5733 max 5733 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: 123268 ave 123268 max 123268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123268 Ave neighs/atom = 138.503 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) = 5.128 | 5.128 | 5.128 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 -3610.321 -3610.321 22.367443 95.685972 4.9674621 -12213.634 -12213.634 542.52934 -38154.905 971.47249 2.2831969 1609.8441 Loop time of 1.19209e-06 on 1 procs for 0 steps with 890 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: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5733 ave 5733 max 5733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61634 ave 61634 max 61634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123268 ave 123268 max 123268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123268 Ave neighs/atom = 138.503 Neighbor list builds = 0 Dangerous builds = 0 890 -3610.32102022708 eV 2.28319686687222 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04