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 -59.8016 0) to (59.7975 59.8016 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48601 5.48601 4.05 Created 874 atoms create_atoms CPU = 0.000357866 secs 874 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48601 5.48601 4.05 Created 874 atoms create_atoms CPU = 0.000261068 secs 874 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 16 32 2 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1722 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 16 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.551 | 5.551 | 5.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5762.7751 0 -5762.7751 -1361.3225 254 0 -5777.4535 0 -5777.4535 -3265.508 Loop time of 1.98188 on 1 procs for 254 steps with 1722 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5762.77513968 -5777.45351752 -5777.45351752 Force two-norm initial, final = 18.3143 1.33114e-05 Force max component initial, final = 4.16089 3.1795e-06 Final line search alpha, max atom move = 1 3.1795e-06 Iterations, force evaluations = 254 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9226 | 1.9226 | 1.9226 | 0.0 | 97.01 Neigh | 0.015271 | 0.015271 | 0.015271 | 0.0 | 0.77 Comm | 0.026995 | 0.026995 | 0.026995 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01706 | | | 0.86 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10424 ave 10424 max 10424 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: 223748 ave 223748 max 223748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223748 Ave neighs/atom = 129.935 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 : 254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.551 | 5.551 | 5.551 Mbytes Step Temp E_pair E_mol TotEng Press Volume 254 0 -5777.4535 0 -5777.4535 -3265.508 28965.498 1254 0 -5777.556 0 -5777.556 -465.91172 28861.38 Loop time of 8.19831 on 1 procs for 1000 steps with 1722 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5777.45351752 -5777.55600184 -5777.55600202 Force two-norm initial, final = 80.3139 0.0490344 Force max component initial, final = 58.3542 0.0481344 Final line search alpha, max atom move = 0.0780433 0.00375657 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7373 | 7.7373 | 7.7373 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 1.25 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3584 | | | 4.37 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10414 ave 10414 max 10414 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: 223936 ave 223936 max 223936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223936 Ave neighs/atom = 130.044 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 16 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.689 | 5.689 | 5.689 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5777.556 0 -5777.556 -465.91172 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10433 ave 10433 max 10433 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: 224336 ave 224336 max 224336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224336 Ave neighs/atom = 130.276 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) = 5.689 | 5.689 | 5.689 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 -5777.556 -5777.556 59.68419 119.60317 4.0431057 -465.91172 -465.91172 -0.062004366 -1400.3407 2.6675288 2.6076865 1144.3603 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10433 ave 10433 max 10433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112168 ave 112168 max 112168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224336 ave 224336 max 224336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224336 Ave neighs/atom = 130.276 Neighbor list builds = 0 Dangerous builds = 0 1722 -5777.55600201602 eV 2.60768653686261 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10