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 = 3.52043 3.52043 3.52043 Created orthogonal box = (0 -40.4501 0) to (28.6001 40.4501 4.97863) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.33334 5.51545 4.97863 Created 532 atoms create_atoms CPU = 0.000674009 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.33334 5.51545 4.97863 Created 532 atoms create_atoms CPU = 0.000544071 secs 532 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 10 28 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1044 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.601 | 4.601 | 4.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5983.2042 0 -5983.2042 456.94563 51 0 -6012.8675 0 -6012.8675 -10292.99 Loop time of 15.457 on 1 procs for 51 steps with 1044 atoms 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5983.20419788 -6012.86258542 -6012.86750387 Force two-norm initial, final = 28.7656 0.243298 Force max component initial, final = 6.1884 0.0341409 Final line search alpha, max atom move = 1 0.0341409 Iterations, force evaluations = 51 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.438 | 15.438 | 15.438 | 0.0 | 99.88 Neigh | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 0.01 Comm | 0.013772 | 0.013772 | 0.013772 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003421 | | | 0.02 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 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: 80552 ave 80552 max 80552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80552 Ave neighs/atom = 77.1571 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.601 | 4.601 | 4.601 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -6012.8675 0 -6012.8675 -10292.99 11519.333 56 0 -6013.0479 0 -6013.0479 -2729.0248 11475.075 Loop time of 1.019 on 1 procs for 5 steps with 1044 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 = -6012.86750387 -6013.04592156 -6013.04791279 Force two-norm initial, final = 93.0658 3.14602 Force max component initial, final = 84.9478 2.52241 Final line search alpha, max atom move = 0.000173939 0.000438746 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0179 | 1.0179 | 1.0179 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000927 | | | 0.09 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 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: 80536 ave 80536 max 80536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80536 Ave neighs/atom = 77.1418 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.739 | 4.739 | 4.739 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6013.0479 0 -6013.0479 -2729.0248 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 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: 80576 ave 80576 max 80576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80576 Ave neighs/atom = 77.1801 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) = 4.739 | 4.739 | 4.739 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 -6013.0479 -6013.0479 28.476286 80.900268 4.9810651 -2729.0248 -2729.0248 -350.66058 -7578.0748 -258.33901 2.2947133 809.89944 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1044 atoms 186.4% 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40288 ave 40288 max 40288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80576 ave 80576 max 80576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80576 Ave neighs/atom = 77.1801 Neighbor list builds = 0 Dangerous builds = 0 1044 -2531.51520568549 eV 2.29471328094958 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17