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 = 3.61494 3.61494 3.61494 Created orthogonal box = (0 -50.8703 0) to (11.9894 50.8703 5.1123) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44973 6.16566 5.1123 Created 266 atoms create_atoms CPU = 0.000365019 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44973 6.16566 5.1123 Created 266 atoms create_atoms CPU = 0.000211954 secs 266 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 3 25 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 524 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 3 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1837.8865 0 -1837.8865 6271.802 43 0 -1849.9891 0 -1849.9891 -903.42327 Loop time of 0.175419 on 1 procs for 43 steps with 524 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1837.88654518 -1849.98723828 -1849.9890865 Force two-norm initial, final = 24.1467 0.131784 Force max component initial, final = 10.5444 0.0228577 Final line search alpha, max atom move = 1 0.0228577 Iterations, force evaluations = 43 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16856 | 0.16856 | 0.16856 | 0.0 | 96.09 Neigh | 0.003243 | 0.003243 | 0.003243 | 0.0 | 1.85 Comm | 0.0024807 | 0.0024807 | 0.0024807 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001138 | | | 0.65 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 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: 104768 ave 104768 max 104768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104768 Ave neighs/atom = 199.939 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1849.9891 0 -1849.9891 -903.42327 6236.0233 45 0 -1849.9946 0 -1849.9946 894.85457 6227.9199 Loop time of 0.00973392 on 1 procs for 2 steps with 524 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1849.9890865 -1849.99460307 -1849.99464471 Force two-norm initial, final = 11.7436 0.137368 Force max component initial, final = 9.20097 0.023246 Final line search alpha, max atom move = 0.00249399 5.79753e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0092969 | 0.0092969 | 0.0092969 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003107 | | | 3.19 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 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: 104872 ave 104872 max 104872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104872 Ave neighs/atom = 200.137 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 3 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 5.076 | 5.076 | 5.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1849.9946 0 -1849.9946 894.85457 Loop time of 1.19209e-06 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 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: 104912 ave 104912 max 104912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104912 Ave neighs/atom = 200.214 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) = 5.076 | 5.076 | 5.076 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 -1849.9946 -1849.9946 11.98374 101.74063 5.1080624 894.85457 894.85457 -5.8775408 2684.7105 5.7307073 2.3627731 282.73501 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52456 ave 52456 max 52456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104912 ave 104912 max 104912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104912 Ave neighs/atom = 200.214 Neighbor list builds = 0 Dangerous builds = 0 524 -1849.99464471294 eV 2.36277311871259 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00