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 = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -45.2864 0) to (45.2824 45.2864 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.70937 4.70937 4.05018 Created 502 atoms create_atoms CPU = 0.000252008 secs 502 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.70937 4.70937 4.05018 Created 502 atoms create_atoms CPU = 0.000116825 secs 502 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 11 22 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 984 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 11 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3506.7739 0 -3506.7739 -2250.5481 155 0 -3515.0126 0 -3515.0126 -4925.8877 Loop time of 0.999147 on 1 procs for 155 steps with 984 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3506.77393495 -3515.01262333 -3515.01262333 Force two-norm initial, final = 9.12057 0.0106409 Force max component initial, final = 2.12566 0.00217222 Final line search alpha, max atom move = 6.10352e-05 1.32582e-07 Iterations, force evaluations = 155 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9761 | 0.9761 | 0.9761 | 0.0 | 97.69 Neigh | 0.0039861 | 0.0039861 | 0.0039861 | 0.0 | 0.40 Comm | 0.012159 | 0.012159 | 0.012159 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006902 | | | 0.69 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 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: 137252 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 139.484 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 : 155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155 0 -3515.0126 0 -3515.0126 -4925.8877 16611.24 161 0 -3515.1697 0 -3515.1697 -638.10323 16518.218 Loop time of 0.151972 on 1 procs for 6 steps with 984 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3515.01262333 -3515.16971816 -3515.16971816 Force two-norm initial, final = 70.5417 0.0970042 Force max component initial, final = 56.2814 0.033732 Final line search alpha, max atom move = 9.04707e-07 3.05176e-08 Iterations, force evaluations = 6 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14545 | 0.14545 | 0.14545 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005004 | | | 3.29 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 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: 137116 ave 137116 max 137116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137116 Ave neighs/atom = 139.346 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 11 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.145 | 5.145 | 5.145 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3515.1697 0 -3515.1697 -638.10323 Loop time of 9.53674e-07 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 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: 137192 ave 137192 max 137192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137192 Ave neighs/atom = 139.423 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) = 5.145 | 5.145 | 5.145 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 -3515.1697 -3515.1697 45.22318 90.572895 4.0327737 -638.10323 -638.10323 1.0550383 -1918.6225 3.2577561 2.4826249 703.83365 Loop time of 2.14577e-06 on 1 procs for 0 steps with 984 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 | | 2.146e-06 | | |100.00 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68596 ave 68596 max 68596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137192 ave 137192 max 137192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137192 Ave neighs/atom = 139.423 Neighbor list builds = 0 Dangerous builds = 0 984 -3515.16877974613 eV 2.48262494900098 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01