LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -47.8036 0) to (58.5422 47.8036 9.89544) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.69054 6.14566 6.59696 Created 1688 atoms create_atoms CPU = 0.0023551 secs 1688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.69054 6.14566 6.59696 Created 1688 atoms create_atoms CPU = 0.00218797 secs 1688 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 10 17 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 3340 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 10 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 14.55 | 14.55 | 14.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9433.344 0 -9433.344 6558.7229 84 0 -9595.648 0 -9595.648 -2052.0106 Loop time of 6.3392 on 1 procs for 84 steps with 3340 atoms 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9433.34402094 -9595.63895939 -9595.6480123 Force two-norm initial, final = 78.4537 0.29933 Force max component initial, final = 6.0251 0.0250318 Final line search alpha, max atom move = 1 0.0250318 Iterations, force evaluations = 84 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0797 | 6.0797 | 6.0797 | 0.0 | 95.91 Neigh | 0.19659 | 0.19659 | 0.19659 | 0.0 | 3.10 Comm | 0.047324 | 0.047324 | 0.047324 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01559 | | | 0.25 Nlocal: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16580 ave 16580 max 16580 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: 1.35359e+06 ave 1.35359e+06 max 1.35359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1353590 Ave neighs/atom = 405.266 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.55 | 14.55 | 14.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -9595.648 0 -9595.648 -2052.0106 55385.373 88 0 -9595.9527 0 -9595.9527 232.18883 55216.323 Loop time of 0.262503 on 1 procs for 4 steps with 3340 atoms 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9595.6480123 -9595.9459364 -9595.952691 Force two-norm initial, final = 179.584 2.80734 Force max component initial, final = 178.943 2.239 Final line search alpha, max atom move = 5.20815e-05 0.000116611 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.259 | 0.259 | 0.259 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002699 | | | 1.03 Nlocal: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 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: 1.35027e+06 ave 1.35027e+06 max 1.35027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1350268 Ave neighs/atom = 404.272 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 10 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 13.68 | 13.68 | 13.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9595.9527 0 -9595.9527 232.18883 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3340 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 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: 1.36381e+06 ave 1.36381e+06 max 1.36381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1363810 Ave neighs/atom = 408.326 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) = 13.68 | 13.68 | 13.68 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 -9595.9527 -9595.9527 58.340009 95.607159 9.8994387 232.18883 232.18883 47.976169 583.59644 64.99389 2.6779807 3041.7951 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3340 atoms 139.8% 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: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 681905 ave 681905 max 681905 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36381e+06 ave 1.36381e+06 max 1.36381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1363810 Ave neighs/atom = 408.326 Neighbor list builds = 0 Dangerous builds = 0 3340 -9595.95269099622 eV 2.67798070597463 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07