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 -29.1692 0) to (25.2588 29.1692 4.95366) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.53364 4.48714 4.95366 Created 317 atoms create_atoms CPU = 0.00029397 secs 317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.53364 4.48714 4.95366 Created 317 atoms create_atoms CPU = 0.000164986 secs 317 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 10 22 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 623 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 10 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.488 | 4.488 | 4.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -877.66609 0 -877.66609 32082.202 47 0 -939.3497 0 -939.3497 9274.2498 Loop time of 0.035995 on 1 procs for 47 steps with 623 atoms 111.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -877.666094877 -939.348914964 -939.349702711 Force two-norm initial, final = 76.1996 0.104986 Force max component initial, final = 17.0079 0.0379004 Final line search alpha, max atom move = 1 0.0379004 Iterations, force evaluations = 47 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032173 | 0.032173 | 0.032173 | 0.0 | 89.38 Neigh | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 3.67 Comm | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001089 | | | 3.03 Nlocal: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2705 ave 2705 max 2705 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: 36082 ave 36082 max 36082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36082 Ave neighs/atom = 57.9165 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -939.3497 0 -939.3497 9274.2498 7299.535 52 0 -939.48322 0 -939.48322 1638.3005 7342.8032 Loop time of 0.00279403 on 1 procs for 5 steps with 623 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -939.349702711 -939.483052384 -939.483219129 Force two-norm initial, final = 61.3029 0.147553 Force max component initial, final = 51.0351 0.036029 Final line search alpha, max atom move = 0.000674351 2.42962e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002363 | 0.002363 | 0.002363 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003347 | | | 11.98 Nlocal: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2705 ave 2705 max 2705 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: 36106 ave 36106 max 36106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36106 Ave neighs/atom = 57.9551 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 10 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.625 | 4.625 | 4.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -939.48322 0 -939.48322 1638.3005 Loop time of 9.53674e-07 on 1 procs for 0 steps with 623 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: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2705 ave 2705 max 2705 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: 36074 ave 36074 max 36074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36074 Ave neighs/atom = 57.9037 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) = 4.625 | 4.625 | 4.625 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 -939.48322 -939.48322 25.309747 58.3385 4.9730042 1638.3005 1638.3005 1.9505916 4915.0325 -2.0817694 2.3003825 602.24809 Loop time of 9.53674e-07 on 1 procs for 0 steps with 623 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: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2705 ave 2705 max 2705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18037 ave 18037 max 18037 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36074 ave 36074 max 36074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36074 Ave neighs/atom = 57.9037 Neighbor list builds = 0 Dangerous builds = 0 623 -939.483219128883 eV 2.30038253629959 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00