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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -50.6354 0) to (29.2327 50.6354 4.96492) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.49734 4.54394 4.96492 Created 627 atoms create_atoms CPU = 0.000439167 secs 627 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.49734 4.54394 4.96492 Created 627 atoms create_atoms CPU = 0.000363111 secs 627 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 36 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1248 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5253.1631 0 -5253.1631 23229.83 60 0 -5361.0725 0 -5361.0725 7387.6888 Loop time of 0.162378 on 1 procs for 60 steps with 1248 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5253.16307059 -5361.06763813 -5361.07251993 Force two-norm initial, final = 91.9679 0.277062 Force max component initial, final = 14.9035 0.0536937 Final line search alpha, max atom move = 1 0.0536937 Iterations, force evaluations = 60 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15297 | 0.15297 | 0.15297 | 0.0 | 94.20 Neigh | 0.0024281 | 0.0024281 | 0.0024281 | 0.0 | 1.50 Comm | 0.0038338 | 0.0038338 | 0.0038338 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00315 | | | 1.94 Nlocal: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4974 ave 4974 max 4974 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: 75054 ave 75054 max 75054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75054 Ave neighs/atom = 60.1394 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -5361.0725 0 -5361.0725 7387.6888 14698.229 63 0 -5361.1721 0 -5361.1721 1804.2962 14744.194 Loop time of 0.00908303 on 1 procs for 3 steps with 1248 atoms 110.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5361.07251993 -5361.1717525 -5361.17210066 Force two-norm initial, final = 87.3654 0.285331 Force max component initial, final = 71.0524 0.0515526 Final line search alpha, max atom move = 0.000329948 1.70097e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0082581 | 0.0082581 | 0.0082581 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006518 | | | 7.18 Nlocal: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4914 ave 4914 max 4914 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: 75726 ave 75726 max 75726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75726 Ave neighs/atom = 60.6779 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.78 | 4.78 | 4.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5361.1721 0 -5361.1721 1804.2962 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1248 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: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 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: 74844 ave 74844 max 74844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74844 Ave neighs/atom = 59.9712 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) = 4.78 | 4.78 | 4.78 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 -5361.1721 -5361.1721 29.265319 101.2707 4.9748955 1804.2962 1804.2962 1.2142028 5413.7824 -2.1080019 2.3224767 695.75123 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1248 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: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37422 ave 37422 max 37422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74844 ave 74844 max 74844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74844 Ave neighs/atom = 59.9712 Neighbor list builds = 0 Dangerous builds = 0 1248 -5361.1721006562 eV 2.32247674881787 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00