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 = 3.51623 3.51623 3.51623 Created orthogonal box = (0 -53.0975 0) to (37.5431 53.0975 4.9727) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.92786 5.1231 4.9727 Created 916 atoms create_atoms CPU = 0.000438929 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.92786 5.1231 4.9727 Created 916 atoms create_atoms CPU = 0.000319958 secs 916 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 9 24 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 8.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 6.42 | 6.42 | 6.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8753.0566 0 -8753.0566 8291.0404 48 0 -8793.5223 0 -8793.5223 -9882.549 Loop time of 1.04309 on 1 procs for 48 steps with 1808 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8753.05660171 -8793.51436608 -8793.52231586 Force two-norm initial, final = 71.4753 0.331417 Force max component initial, final = 18.1208 0.0297383 Final line search alpha, max atom move = 1 0.0297383 Iterations, force evaluations = 48 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0317 | 1.0317 | 1.0317 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007159 | 0.007159 | 0.007159 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004237 | | | 0.41 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 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: 447480 ave 447480 max 447480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447480 Ave neighs/atom = 247.5 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.42 | 6.42 | 6.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -8793.5223 0 -8793.5223 -9882.549 19825.606 51 0 -8793.6871 0 -8793.6871 -3512.9743 19753.92 Loop time of 0.06428 on 1 procs for 3 steps with 1808 atoms 108.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8793.52231586 -8793.68569746 -8793.68709696 Force two-norm initial, final = 126.28 2.68086 Force max component initial, final = 101.704 2.65432 Final line search alpha, max atom move = 9.68737e-05 0.000257134 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062741 | 0.062741 | 0.062741 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001161 | | | 1.81 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12918 ave 12918 max 12918 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: 455512 ave 455512 max 455512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455512 Ave neighs/atom = 251.942 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 6.558 | 6.558 | 6.558 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8793.6871 0 -8793.6871 -3512.9743 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1808 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 | | 2.146e-06 | | |100.00 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12918 ave 12918 max 12918 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: 456744 ave 456744 max 456744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456744 Ave neighs/atom = 252.624 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) = 6.558 | 6.558 | 6.558 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 -8793.6871 -8793.6871 37.492401 106.19493 4.9614229 -3512.9743 -3512.9743 214.99246 -10764.534 10.619032 2.3260511 558.00392 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1808 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 | | 2.146e-06 | | |100.00 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12918 ave 12918 max 12918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228372 ave 228372 max 228372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456744 ave 456744 max 456744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456744 Ave neighs/atom = 252.624 Neighbor list builds = 0 Dangerous builds = 0 1808 -8793.68709696354 eV 2.32605111918708 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01