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 = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -53.7302 0) to (32.9004 53.7302 9.91985) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9819 6.10525 6.61324 Created 1074 atoms create_atoms CPU = 0.000537157 secs 1074 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9819 6.10525 6.61324 Created 1074 atoms create_atoms CPU = 0.000400066 secs 1074 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 8 25 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2112 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.028 | 6.028 | 6.028 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6997.2677 0 -6997.2677 1976.696 11 0 -7002.3028 0 -7002.3028 1391.6515 Loop time of 0.172137 on 1 procs for 11 steps with 2112 atoms 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6997.26772607 -7002.29702307 -7002.30278281 Force two-norm initial, final = 9.62956 0.0851555 Force max component initial, final = 1.00115 0.0036427 Final line search alpha, max atom move = 1 0.0036427 Iterations, force evaluations = 11 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17006 | 0.17006 | 0.17006 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009775 | | | 0.57 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8230 ave 8230 max 8230 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: 369888 ave 369888 max 369888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369888 Ave neighs/atom = 175.136 Neighbor list builds = 0 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.028 | 6.028 | 6.028 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11 0 -7002.3028 0 -7002.3028 1391.6515 35071.606 12 0 -7002.3028 0 -7002.3028 1391.6515 35071.606 Loop time of 0.364094 on 1 procs for 1 steps with 2112 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7002.30278281 -7002.30278281 -7002.30278281 Force two-norm initial, final = 17.2489 17.2489 Force max component initial, final = 13.6732 13.6732 Final line search alpha, max atom move = 3.48739e-11 4.76837e-10 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35353 | 0.35353 | 0.35353 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021691 | 0.0021691 | 0.0021691 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008393 | | | 2.31 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8230 ave 8230 max 8230 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: 369120 ave 369120 max 369120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369120 Ave neighs/atom = 174.773 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 8 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.166 | 6.166 | 6.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7002.3028 0 -7002.3028 1391.6515 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8230 ave 8230 max 8230 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: 369120 ave 369120 max 369120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369120 Ave neighs/atom = 174.773 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) = 6.166 | 6.166 | 6.166 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 -7002.3028 -7002.3028 32.900435 107.46047 9.9198543 1391.6515 1391.6515 480.34663 3069.9766 624.63119 2.6887148 840.19894 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8230 ave 8230 max 8230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184560 ave 184560 max 184560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369120 ave 369120 max 369120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369120 Ave neighs/atom = 174.773 Neighbor list builds = 0 Dangerous builds = 0 2112 -7002.30278280898 eV 2.68871475249711 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00