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 = 4.05 4.05 4.05 Created orthogonal box = (0 -67.0435 0) to (67.0394 67.0435 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38273 5.38273 4.05 Created 1098 atoms create_atoms CPU = 0.000401974 secs 1098 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38273 5.38273 4.05 Created 1098 atoms create_atoms CPU = 0.000287056 secs 1098 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 ghost atom cutoff = 7 binsize = 3.5, bins = 20 39 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 28 atoms, new total = 2168 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 ghost atom cutoff = 7 binsize = 3.5, bins = 20 39 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) = 14.69 | 14.69 | 14.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7221.6935 0 -7221.6935 3284.7433 404 0 -7260.472 0 -7260.472 -3115.6755 Loop time of 16.8126 on 1 procs for 404 steps with 2168 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 = -7221.69354355 -7260.47204277 -7260.47204277 Force two-norm initial, final = 50.9607 3.72512e-05 Force max component initial, final = 12.0876 8.42172e-06 Final line search alpha, max atom move = 1 8.42172e-06 Iterations, force evaluations = 404 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.72 | 16.72 | 16.72 | 0.0 | 99.45 Neigh | 0.0052321 | 0.0052321 | 0.0052321 | 0.0 | 0.03 Comm | 0.051167 | 0.051167 | 0.051167 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03615 | | | 0.22 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10800 ave 10800 max 10800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85112 ave 85112 max 85112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170224 ave 170224 max 170224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170224 Ave neighs/atom = 78.5166 Neighbor list builds = 1 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 : 404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.72 | 14.72 | 14.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 404 0 -7260.472 0 -7260.472 -3115.6755 36405.878 1404 0 -7260.6047 0 -7260.6047 -415.62198 36275.224 Loop time of 43.9348 on 1 procs for 1000 steps with 2168 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7260.47204277 -7260.60473577 -7260.60473579 Force two-norm initial, final = 98.5598 0.0132826 Force max component initial, final = 78.0443 0.0064511 Final line search alpha, max atom move = 0.0736183 0.000474919 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.398 | 43.398 | 43.398 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11499 | 0.11499 | 0.11499 | 0.0 | 0.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4214 | | | 0.96 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10422 ave 10422 max 10422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85026 ave 85026 max 85026 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170052 ave 170052 max 170052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170052 Ave neighs/atom = 78.4373 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 ghost atom cutoff = 7 binsize = 3.5, bins = 20 39 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) = 13.6 | 13.6 | 13.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7260.6047 0 -7260.6047 -415.62198 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10537 ave 10537 max 10537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85536 ave 85536 max 85536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171072 ave 171072 max 171072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171072 Ave neighs/atom = 78.9077 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) = 13.6 | 13.6 | 13.6 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 -7260.6047 -7260.6047 66.980988 134.08692 4.038984 -415.62198 -415.62198 -0.26639565 -1246.3154 -0.28415226 2.4792253 1168.9514 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10537 ave 10537 max 10537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85536 ave 85536 max 85536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171072 ave 171072 max 171072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171072 Ave neighs/atom = 78.9077 Neighbor list builds = 0 Dangerous builds = 0 2168 -7260.60473578692 eV 2.47922528477744 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:00