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 = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -49.109 0) to (17.3612 49.109 5.95483) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.14871 7.22129 5.95483 Created 274 atoms create_atoms CPU = 0.000344992 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.14871 7.22129 5.95483 Created 274 atoms create_atoms CPU = 0.000225067 secs 274 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 4 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.531 | 4.531 | 4.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2003.4857 0 -2003.4857 3007.2706 45 0 -2010.8736 0 -2010.8736 -1431.3097 Loop time of 0.245078 on 1 procs for 45 steps with 540 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.48569765 -2010.87158855 -2010.87356579 Force two-norm initial, final = 13.9507 0.0766534 Force max component initial, final = 4.17992 0.0191232 Final line search alpha, max atom move = 1 0.0191232 Iterations, force evaluations = 45 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23649 | 0.23649 | 0.23649 | 0.0 | 96.50 Neigh | 0.005048 | 0.005048 | 0.005048 | 0.0 | 2.06 Comm | 0.0023263 | 0.0023263 | 0.0023263 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001213 | | | 0.49 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4998 ave 4998 max 4998 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: 92356 ave 92356 max 92356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92356 Ave neighs/atom = 171.03 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -2010.8736 0 -2010.8736 -1431.3097 10154.046 47 0 -2010.8859 0 -2010.8859 -240.76313 10123.325 Loop time of 0.015924 on 1 procs for 2 steps with 540 atoms 125.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2010.87356579 -2010.8840566 -2010.88592093 Force two-norm initial, final = 11.4725 0.580103 Force max component initial, final = 8.69694 0.465704 Final line search alpha, max atom move = 0.000276196 0.000128625 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015483 | 0.015483 | 0.015483 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003226 | | | 2.03 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4998 ave 4998 max 4998 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: 92240 ave 92240 max 92240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92240 Ave neighs/atom = 170.815 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.67 | 4.67 | 4.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2010.8859 0 -2010.8859 -240.76313 Loop time of 1.19209e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5006 ave 5006 max 5006 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: 92424 ave 92424 max 92424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92424 Ave neighs/atom = 171.156 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) = 4.67 | 4.67 | 4.67 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 -2010.8859 -2010.8859 17.331947 98.217985 5.9468204 -240.76313 -240.76313 -53.264263 -742.63095 73.60583 2.7805582 547.85457 Loop time of 1.90735e-06 on 1 procs for 0 steps with 540 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 | | 1.907e-06 | | |100.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5006 ave 5006 max 5006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46212 ave 46212 max 46212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92424 ave 92424 max 92424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92424 Ave neighs/atom = 171.156 Neighbor list builds = 0 Dangerous builds = 0 540 -2010.88592093102 eV 2.78055816899111 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00