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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -44.048 0) to (44.044 44.048 3.98756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3322 4.3322 3.98756 Created 490 atoms create_atoms CPU = 0.000238895 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3322 4.3322 3.98756 Created 490 atoms create_atoms CPU = 0.000103951 secs 490 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 23 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 962 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5 | 5 | 5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3230.294 0 -3230.294 97.052741 289 0 -3247.8374 0 -3247.8374 -9504.6965 Loop time of 1.63674 on 1 procs for 289 steps with 962 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3230.29396347 -3247.83738742 -3247.83738742 Force two-norm initial, final = 19.9071 3.09678e-10 Force max component initial, final = 6.54537 4.65963e-11 Final line search alpha, max atom move = 1 4.65963e-11 Iterations, force evaluations = 289 567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5999 | 1.5999 | 1.5999 | 0.0 | 97.75 Neigh | 0.003145 | 0.003145 | 0.003145 | 0.0 | 0.19 Comm | 0.021215 | 0.021215 | 0.021215 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01243 | | | 0.76 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6758 ave 6758 max 6758 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: 132148 ave 132148 max 132148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132148 Ave neighs/atom = 137.368 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 : 289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5 | 5 | 5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289 0 -3247.8374 0 -3247.8374 -9504.6965 15472.139 1289 0 -3248.3193 0 -3248.3193 -1345.3742 15332.193 Loop time of 5.52538 on 1 procs for 1000 steps with 962 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3247.83738742 -3248.31931949 -3248.31932043 Force two-norm initial, final = 115.592 0.158656 Force max component initial, final = 90.2508 0.144998 Final line search alpha, max atom move = 0.023399 0.00339282 Iterations, force evaluations = 1000 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2141 | 5.2141 | 5.2141 | 0.0 | 94.37 Neigh | 0.003427 | 0.003427 | 0.003427 | 0.0 | 0.06 Comm | 0.068878 | 0.068878 | 0.068878 | 0.0 | 1.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2389 | | | 4.32 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 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: 132768 ave 132768 max 132768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132768 Ave neighs/atom = 138.012 Neighbor list builds = 1 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.137 | 5.137 | 5.137 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3248.3193 0 -3248.3193 -1345.3742 Loop time of 1.90735e-06 on 1 procs for 0 steps with 962 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 | | 1.907e-06 | | |100.00 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 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: 132604 ave 132604 max 132604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132604 Ave neighs/atom = 137.842 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) = 5.137 | 5.137 | 5.137 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 -3248.3193 -3248.3193 43.595521 88.096022 3.9921431 -1345.3742 -1345.3742 -6.5772156 -4014.376 -15.169374 2.552366 364.75639 Loop time of 9.53674e-07 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66302 ave 66302 max 66302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132604 ave 132604 max 132604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132604 Ave neighs/atom = 137.842 Neighbor list builds = 0 Dangerous builds = 0 962 -1507.09932043154 eV 2.55236599267581 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07