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 = 3.615 3.615 3.615 Created orthogonal box = (0 -53.5007 0) to (43.6802 53.5007 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38523 5.12986 5.90327 Created 1755 atoms create_atoms CPU = 0.000759125 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38523 5.12986 5.90327 Created 1755 atoms create_atoms CPU = 0.000639915 secs 1755 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 11 27 3 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 7.99501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 3472 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.99501 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) = 7.41 | 7.41 | 7.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12196.98 0 -12196.98 1734.943 56 0 -12246.126 0 -12246.126 -6562.1409 Loop time of 1.34838 on 1 procs for 56 steps with 3472 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 = -12196.980366 -12246.1156321 -12246.1264953 Force two-norm initial, final = 49.9769 0.370649 Force max component initial, final = 8.60064 0.0701354 Final line search alpha, max atom move = 1 0.0701354 Iterations, force evaluations = 56 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 96.05 Neigh | 0.038517 | 0.038517 | 0.038517 | 0.0 | 2.86 Comm | 0.0073595 | 0.0073595 | 0.0073595 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007448 | | | 0.55 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11495 ave 11495 max 11495 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: 609802 ave 609802 max 609802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609802 Ave neighs/atom = 175.634 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.411 | 7.411 | 7.411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -12246.126 0 -12246.126 -6562.1409 41386.467 59 0 -12246.451 0 -12246.451 -906.14725 41216.271 Loop time of 0.074621 on 1 procs for 3 steps with 3472 atoms 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12246.1264953 -12246.4458981 -12246.451246 Force two-norm initial, final = 225.509 10.7621 Force max component initial, final = 169.781 10.6278 Final line search alpha, max atom move = 4.01108e-05 0.000426289 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072863 | 0.072863 | 0.072863 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001413 | | | 1.89 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11589 ave 11589 max 11589 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: 609666 ave 609666 max 609666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609666 Ave neighs/atom = 175.595 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 11 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.99501 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) = 7.549 | 7.549 | 7.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12246.451 0 -12246.451 -906.14725 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 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: 610018 ave 610018 max 610018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610018 Ave neighs/atom = 175.696 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) = 7.549 | 7.549 | 7.549 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 -12246.451 -12246.451 43.57457 107.00146 8.8398703 -906.14725 -906.14725 -63.742025 -3067.1263 412.42657 2.2981234 1586.2391 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305009 ave 305009 max 305009 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610018 ave 610018 max 610018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610018 Ave neighs/atom = 175.696 Neighbor list builds = 0 Dangerous builds = 0 3472 -12246.4505484072 eV 2.2981233576903 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01