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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -57.8563 0) to (28.9263 57.8563 3.58787) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.00519 4.00519 3.58787 Created 522 atoms create_atoms CPU = 0.00018692 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.00519 4.00519 3.58787 Created 522 atoms create_atoms CPU = 8.2016e-05 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 8 29 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 8.23106 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1036 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 5.447 | 5.447 | 5.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3606.721 0 -3606.721 13919.747 22 0 -3638.1564 0 -3638.1564 -107.7452 Loop time of 0.434911 on 1 procs for 22 steps with 1036 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3606.72096417 -3638.1537593 -3638.15643328 Force two-norm initial, final = 39.2236 0.16249 Force max component initial, final = 10.2239 0.0225865 Final line search alpha, max atom move = 1 0.0225865 Iterations, force evaluations = 22 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43159 | 0.43159 | 0.43159 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022261 | 0.0022261 | 0.0022261 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001092 | | | 0.25 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10070 ave 10070 max 10070 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: 206692 ave 206692 max 206692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206692 Ave neighs/atom = 199.51 Neighbor list builds = 0 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -3638.1564 0 -3638.1564 -107.7452 12009.114 23 0 -3638.1601 0 -3638.1601 -976.19202 12016.471 Loop time of 0.028995 on 1 procs for 1 steps with 1036 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3638.15643328 -3638.15643328 -3638.16006421 Force two-norm initial, final = 7.29578 7.23351 Force max component initial, final = 6.88722 6.827 Final line search alpha, max atom move = 0.000145196 0.000991256 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028563 | 0.028563 | 0.028563 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002942 | | | 1.01 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10076 ave 10076 max 10076 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: 206404 ave 206404 max 206404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206404 Ave neighs/atom = 199.232 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 5.585 | 5.585 | 5.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3638.1601 0 -3638.1601 -976.19202 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10076 ave 10076 max 10076 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: 206380 ave 206380 max 206380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206380 Ave neighs/atom = 199.208 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) = 5.585 | 5.585 | 5.585 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 -3638.1601 -3638.1601 28.916853 115.71256 3.5912482 -976.19202 -976.19202 -909.95741 -1700.2985 -318.32017 2.3496313 208.40955 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10076 ave 10076 max 10076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103190 ave 103190 max 103190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206380 ave 206380 max 206380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206380 Ave neighs/atom = 199.208 Neighbor list builds = 0 Dangerous builds = 0 1036 -3638.16006420862 eV 2.34963134019199 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00