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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -48.1404 0) to (29.4776 48.1404 8.88783) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.35956 5.47008 5.92522 Created 1071 atoms create_atoms CPU = 0.00056386 secs 1071 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.35956 5.47008 5.92522 Created 1071 atoms create_atoms CPU = 0.000432014 secs 1071 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 26 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 49 atoms, new total = 2093 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.609 | 5.609 | 5.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8656.9431 0 -8656.9431 12084.734 1045 0 -8875.369 0 -8875.369 -32906.182 Loop time of 13.4448 on 1 procs for 1045 steps with 2093 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8656.94314328 -8875.3606262 -8875.36903935 Force two-norm initial, final = 108.492 0.347826 Force max component initial, final = 11.738 0.134259 Final line search alpha, max atom move = 0.581961 0.0781336 Iterations, force evaluations = 1045 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.937 | 12.937 | 12.937 | 0.0 | 96.23 Neigh | 0.31949 | 0.31949 | 0.31949 | 0.0 | 2.38 Comm | 0.09598 | 0.09598 | 0.09598 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09206 | | | 0.68 Nlocal: 2093 ave 2093 max 2093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7728 ave 7728 max 7728 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: 318054 ave 318054 max 318054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318054 Ave neighs/atom = 151.961 Neighbor list builds = 34 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 : 1045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.99 | 5.99 | 5.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1045 0 -8875.369 0 -8875.369 -32906.182 25224.773 1070 0 -8892.5635 0 -8892.5635 16712.017 24412.115 Loop time of 0.159229 on 1 procs for 25 steps with 2093 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8875.36903935 -8892.56283942 -8892.5634698 Force two-norm initial, final = 1336.47 2.23166 Force max component initial, final = 1144.33 0.54529 Final line search alpha, max atom move = 0.000136521 7.44435e-05 Iterations, force evaluations = 25 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15341 | 0.15341 | 0.15341 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004695 | | | 2.95 Nlocal: 2093 ave 2093 max 2093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7730 ave 7730 max 7730 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: 318172 ave 318172 max 318172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318172 Ave neighs/atom = 152.017 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 6.129 | 6.129 | 6.129 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8892.5635 0 -8892.5635 16712.017 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2093 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: 2093 ave 2093 max 2093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 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: 327170 ave 327170 max 327170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327170 Ave neighs/atom = 156.316 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) = 6.129 | 6.129 | 6.129 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 -8892.5635 -8892.5635 29.22711 96.280707 8.6752154 16712.017 16712.017 -35.483465 50191.067 -19.531357 2.2666454 1915.5656 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2093 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: 2093 ave 2093 max 2093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163585 ave 163585 max 163585 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327170 ave 327170 max 327170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327170 Ave neighs/atom = 156.316 Neighbor list builds = 0 Dangerous builds = 0 2093 -8892.56346980278 eV 2.26664536657727 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13