LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -40.474 0) to (4.047 40.474 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.047 4.047 4.047 Created 42 atoms create_atoms CPU = 0.0201969 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.047 4.047 4.047 Created 42 atoms create_atoms CPU = 2.19345e-05 secs 42 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 23 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 4 atoms, new total = 80 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 23 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.18 | 10.18 | 10.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -266.16179 0 -266.16179 7470.6386 141 0 -268.40627 0 -268.40627 3048.8966 Loop time of 0.524663 on 1 procs for 141 steps with 80 atoms 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -266.161789689 -268.406273075 -268.406273075 Force two-norm initial, final = 9.78376 1.49209e-06 Force max component initial, final = 3.33726 4.11751e-07 Final line search alpha, max atom move = 1 4.11751e-07 Iterations, force evaluations = 141 281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51982 | 0.51982 | 0.51982 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033355 | 0.0033355 | 0.0033355 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001503 | | | 0.29 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1823 ave 1823 max 1823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6960 Ave neighs/atom = 87 Neighbor list builds = 0 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 : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.18 | 10.18 | 10.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141 0 -268.40627 0 -268.40627 3048.8966 1325.7844 295 0 -268.40859 0 -268.40859 1068.0917 1329.1205 Loop time of 0.579216 on 1 procs for 154 steps with 80 atoms 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -268.406273075 -268.408591778 -268.408591778 Force two-norm initial, final = 2.61193 1.70686e-05 Force max component initial, final = 1.84692 1.10329e-05 Final line search alpha, max atom move = 1 1.10329e-05 Iterations, force evaluations = 154 307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56638 | 0.56638 | 0.56638 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033994 | 0.0033994 | 0.0033994 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009433 | | | 1.63 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1823 ave 1823 max 1823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6912 ave 6912 max 6912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6912 Ave neighs/atom = 86.4 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 23 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.052 | 9.052 | 9.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -268.40859 0 -268.40859 1068.0917 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1823 ave 1823 max 1823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6912 ave 6912 max 6912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6912 Ave neighs/atom = 86.4 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.052 | 9.052 | 9.052 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 -268.40859 -268.40859 4.0520881 80.948085 4.0520882 1068.0917 1068.0917 0.013316263 3204.2552 0.0065214118 2.6586364 67.840679 Loop time of 1.19209e-06 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1823 ave 1823 max 1823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6912 ave 6912 max 6912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6912 Ave neighs/atom = 86.4 Neighbor list builds = 0 Dangerous builds = 0 80 -268.408591778214 eV 2.65863639250558 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01