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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -41.1234 0) to (35.6104 41.1234 6.98377) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.39161 6.32605 6.98377 Created 630 atoms create_atoms CPU = 0.000320196 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.39161 6.32605 6.98377 Created 628 atoms create_atoms CPU = 0.000211 secs 628 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 10 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1232 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 10 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.043 | 5.043 | 5.043 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4094.9081 0 -4094.9081 3301.662 83 0 -4123.2534 0 -4123.2534 -4489.6539 Loop time of 0.431391 on 1 procs for 83 steps with 1232 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 = -4094.90811355 -4123.2494609 -4123.25343211 Force two-norm initial, final = 33.4486 0.17126 Force max component initial, final = 7.61022 0.0559885 Final line search alpha, max atom move = 1 0.0559885 Iterations, force evaluations = 83 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41369 | 0.41369 | 0.41369 | 0.0 | 95.90 Neigh | 0.0081279 | 0.0081279 | 0.0081279 | 0.0 | 1.88 Comm | 0.0048344 | 0.0048344 | 0.0048344 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00474 | | | 1.10 Nlocal: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4999 ave 4999 max 4999 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: 143318 ave 143318 max 143318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143318 Ave neighs/atom = 116.33 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.043 | 5.043 | 5.043 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -4123.2534 0 -4123.2534 -4489.6539 20454.33 88 0 -4123.4383 0 -4123.4383 -228.11668 20345.815 Loop time of 0.017117 on 1 procs for 5 steps with 1232 atoms 116.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4123.25343211 -4123.43700401 -4123.43831023 Force two-norm initial, final = 90.3176 0.204501 Force max component initial, final = 75.5622 0.0476323 Final line search alpha, max atom move = 0.000182382 8.68726e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016181 | 0.016181 | 0.016181 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007446 | | | 4.35 Nlocal: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4999 ave 4999 max 4999 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: 145028 ave 145028 max 145028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145028 Ave neighs/atom = 117.718 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 10 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.18 | 5.18 | 5.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4123.4383 0 -4123.4383 -228.11668 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1232 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: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5002 ave 5002 max 5002 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: 150118 ave 150118 max 150118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150118 Ave neighs/atom = 121.849 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) = 5.18 | 5.18 | 5.18 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 -4123.4383 -4123.4383 35.564113 82.246724 6.9557586 -228.11668 -228.11668 -2.5016291 -681.39975 -0.44865631 2.5862679 1219.3287 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1232 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: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5002 ave 5002 max 5002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75059 ave 75059 max 75059 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150118 ave 150118 max 150118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150118 Ave neighs/atom = 121.849 Neighbor list builds = 0 Dangerous builds = 0 1232 -4123.43831023296 eV 2.58626791173729 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00