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 = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -46.1108 0) to (23.0538 46.1108 3.16669) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9148 3.9148 3.16669 Created 213 atoms create_atoms CPU = 0.000200033 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9148 3.9148 3.16669 Created 213 atoms create_atoms CPU = 6.10352e-05 secs 213 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 7 28 1 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 420 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 39.442034 0 39.442034 -2970.7445 97 0 18.703969 0 18.703969 -9440.4944 Loop time of 26.1926 on 1 procs for 97 steps with 420 atoms 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 39.4420339033 18.7039861442 18.703969193 Force two-norm initial, final = 28.8722 0.013337 Force max component initial, final = 7.03609 0.00298929 Final line search alpha, max atom move = 1 0.00298929 Iterations, force evaluations = 97 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.164 | 26.164 | 26.164 | 0.0 | 99.89 Neigh | 0.00191 | 0.00191 | 0.00191 | 0.0 | 0.01 Comm | 0.024586 | 0.024586 | 0.024586 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002322 | | | 0.01 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 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: 27070 ave 27070 max 27070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27070 Ave neighs/atom = 64.4524 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.458 | 4.458 | 4.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 18.703969 0 18.703969 -9440.4944 6732.5697 101 0 18.641899 0 18.641899 -1414.7429 6711.116 Loop time of 1.23907 on 1 procs for 4 steps with 420 atoms 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 18.703969193 18.6419004178 18.6418990361 Force two-norm initial, final = 54.9731 0.244419 Force max component initial, final = 40.2308 0.171203 Final line search alpha, max atom move = 0.0451612 0.00773174 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2384 | 1.2384 | 1.2384 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005071 | | | 0.04 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 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: 27082 ave 27082 max 27082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27082 Ave neighs/atom = 64.481 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.596 | 4.596 | 4.596 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 18.641899 0 18.641899 -1414.7429 Loop time of 1.19209e-06 on 1 procs for 0 steps with 420 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: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 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: 27102 ave 27102 max 27102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27102 Ave neighs/atom = 64.5286 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) = 4.596 | 4.596 | 4.596 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 18.641899 18.641899 23.013047 92.221633 3.1621889 -1414.7429 -1414.7429 40.799827 -4321.7855 36.756905 2.5564524 214.63793 Loop time of 9.53674e-07 on 1 procs for 0 steps with 420 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: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13551 ave 13551 max 13551 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27102 ave 27102 max 27102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27102 Ave neighs/atom = 64.5286 Neighbor list builds = 0 Dangerous builds = 0 420 -2869.71805895515 eV 2.55645239283641 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28