LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -58.993 0) to (29.4947 58.993 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99141 4.99141 3.65836 Created 522 atoms create_atoms CPU = 0.000292063 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99141 4.99141 3.65836 Created 522 atoms create_atoms CPU = 0.000162125 secs 522 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 33 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1040 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.01 | 5.01 | 5.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4111.577 0 -4111.577 13129.756 142 0 -4157.6254 0 -4157.6254 414.99235 Loop time of 0.8377 on 1 procs for 142 steps with 1040 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4111.57696484 -4157.62131894 -4157.62543083 Force two-norm initial, final = 36.9391 0.196457 Force max component initial, final = 8.43462 0.0401996 Final line search alpha, max atom move = 1 0.0401996 Iterations, force evaluations = 142 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81469 | 0.81469 | 0.81469 | 0.0 | 97.25 Neigh | 0.006428 | 0.006428 | 0.006428 | 0.0 | 0.77 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006238 | | | 0.74 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6856 ave 6856 max 6856 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: 142660 ave 142660 max 142660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142660 Ave neighs/atom = 137.173 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 : 142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.012 | 5.012 | 5.012 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142 0 -4157.6254 0 -4157.6254 414.99235 12730.965 174 0 -4162.1505 0 -4162.1505 -11340.019 12906.691 Loop time of 0.107337 on 1 procs for 32 steps with 1040 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4157.62543083 -4162.1500565 -4162.1504936 Force two-norm initial, final = 269.459 2.96199 Force max component initial, final = 263.796 1.72381 Final line search alpha, max atom move = 0.00088144 0.00151943 Iterations, force evaluations = 32 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10188 | 0.10188 | 0.10188 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004245 | | | 3.96 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6874 ave 6874 max 6874 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: 143012 ave 143012 max 143012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143012 Ave neighs/atom = 137.512 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.149 | 5.149 | 5.149 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4162.1505 0 -4162.1505 -11340.019 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6904 ave 6904 max 6904 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: 143188 ave 143188 max 143188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143188 Ave neighs/atom = 137.681 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 -4162.1505 -4162.1505 29.057688 117.98604 3.7646381 -11340.019 -11340.019 210.81508 -34427.305 196.43364 2.2767328 495.83063 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6904 ave 6904 max 6904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143188 ave 143188 max 143188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143188 Ave neighs/atom = 137.681 Neighbor list builds = 0 Dangerous builds = 0 1040 -4162.15049359847 eV 2.2767327851436 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01