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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -74.515 0) to (37.2555 74.515 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8213 4.8213 4.04093 Created 681 atoms create_atoms CPU = 0.000219107 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8213 4.8213 4.04093 Created 681 atoms create_atoms CPU = 0.000104904 secs 681 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 30 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1351 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.94 | 5.94 | 5.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5246.9339 0 -5246.9339 2686.442 322 0 -5265.6009 0 -5265.6009 -1264.8796 Loop time of 5.59544 on 1 procs for 322 steps with 1351 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 = -5246.93390047 -5265.60094834 -5265.60094834 Force two-norm initial, final = 25.6059 2.45906e-05 Force max component initial, final = 6.4046 7.44946e-06 Final line search alpha, max atom move = 1 7.44946e-06 Iterations, force evaluations = 322 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5144 | 5.5144 | 5.5144 | 0.0 | 98.55 Neigh | 0.013945 | 0.013945 | 0.013945 | 0.0 | 0.25 Comm | 0.046435 | 0.046435 | 0.046435 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02066 | | | 0.37 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12749 ave 12749 max 12749 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: 332746 ave 332746 max 332746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332746 Ave neighs/atom = 246.296 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 : 322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.94 | 5.94 | 5.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 322 0 -5265.6009 0 -5265.6009 -1264.8796 22435.994 1322 0 -5265.6128 0 -5265.6128 -220.22136 22407.28 Loop time of 18.1374 on 1 procs for 1000 steps with 1351 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 = -5265.60094834 -5265.61282692 -5265.61282692 Force two-norm initial, final = 23.4626 0.00248488 Force max component initial, final = 19.5378 0.0024145 Final line search alpha, max atom move = 1 0.0024145 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.585 | 17.585 | 17.585 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13442 | 0.13442 | 0.13442 | 0.0 | 0.74 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4176 | | | 2.30 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12749 ave 12749 max 12749 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: 332982 ave 332982 max 332982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332982 Ave neighs/atom = 246.471 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.078 | 6.078 | 6.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5265.6128 0 -5265.6128 -220.22136 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12749 ave 12749 max 12749 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: 333018 ave 333018 max 333018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333018 Ave neighs/atom = 246.497 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) = 6.078 | 6.078 | 6.078 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 -5265.6128 -5265.6128 37.248184 149.03009 4.0365476 -220.22136 -220.22136 -0.17260867 -660.50376 0.01228568 2.5170298 544.69628 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12749 ave 12749 max 12749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166509 ave 166509 max 166509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333018 ave 333018 max 333018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333018 Ave neighs/atom = 246.497 Neighbor list builds = 0 Dangerous builds = 0 1351 -5265.61282691749 eV 2.51702976514451 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23