LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -55.5421 0) to (15.1155 55.5421 9.89544) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.47809 6.17089 6.59696 Created 507 atoms create_atoms CPU = 0.000602007 secs 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.47809 6.17089 6.59696 Created 507 atoms create_atoms CPU = 0.000471115 secs 507 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 3 19 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 3 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.356 | 6.356 | 6.356 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2832.2598 0 -2832.2598 4639.0162 69 0 -2873.3798 0 -2873.3798 -3536.0509 Loop time of 1.24443 on 1 procs for 69 steps with 1000 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 = -2832.25981859 -2873.37752372 -2873.37978555 Force two-norm initial, final = 37.6077 0.142328 Force max component initial, final = 7.42159 0.0120737 Final line search alpha, max atom move = 1 0.0120737 Iterations, force evaluations = 69 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2221 | 1.2221 | 1.2221 | 0.0 | 98.21 Neigh | 0.010844 | 0.010844 | 0.010844 | 0.0 | 0.87 Comm | 0.0079753 | 0.0079753 | 0.0079753 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003483 | | | 0.28 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9464 ave 9464 max 9464 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: 403164 ave 403164 max 403164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403164 Ave neighs/atom = 403.164 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -2873.3798 0 -2873.3798 -3536.0509 16615.416 72 0 -2873.4168 0 -2873.4168 -1549.7054 16571.407 Loop time of 0.0869601 on 1 procs for 3 steps with 1000 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 = -2873.37978555 -2873.41657533 -2873.41679483 Force two-norm initial, final = 36.272 0.145479 Force max component initial, final = 31.6683 0.0124512 Final line search alpha, max atom move = 0.00048453 6.03298e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085182 | 0.085182 | 0.085182 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001331 | | | 1.53 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 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: 393016 ave 393016 max 393016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393016 Ave neighs/atom = 393.016 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 3 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.493 | 6.493 | 6.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2873.4168 0 -2873.4168 -1549.7054 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 atoms 314.6% 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 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: 401008 ave 401008 max 401008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401008 Ave neighs/atom = 401.008 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) = 6.493 | 6.493 | 6.493 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 -2873.4168 -2873.4168 15.104669 111.08417 9.8763394 -1549.7054 -1549.7054 -0.10810438 -4649.3149 0.30685231 2.6062197 463.73747 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1000 atoms 104.9% 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200504 ave 200504 max 200504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401008 ave 401008 max 401008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401008 Ave neighs/atom = 401.008 Neighbor list builds = 0 Dangerous builds = 0 1000 -2873.41679483161 eV 2.60621969169333 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01