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 -55.09 0) to (55.086 55.09 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65748 5.65748 4.05 Created 742 atoms create_atoms CPU = 0.000240088 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65748 5.65748 4.05 Created 742 atoms create_atoms CPU = 0.000133038 secs 742 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 = 15 29 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 24 atoms, new total = 1460 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 = 15 29 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) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4876.5245 0 -4876.5245 139.04847 258 0 -4898.719 0 -4898.719 -3301.3366 Loop time of 1.85738 on 1 procs for 258 steps with 1460 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4876.52452516 -4898.71895843 -4898.71895843 Force two-norm initial, final = 26.5025 5.8996e-06 Force max component initial, final = 6.9805 8.0869e-07 Final line search alpha, max atom move = 1 8.0869e-07 Iterations, force evaluations = 258 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8065 | 1.8065 | 1.8065 | 0.0 | 97.26 Neigh | 0.0096099 | 0.0096099 | 0.0096099 | 0.0 | 0.52 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01587 | | | 0.85 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9122 ave 9122 max 9122 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: 189340 ave 189340 max 189340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189340 Ave neighs/atom = 129.685 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 : 258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.094 | 5.094 | 5.094 Mbytes Step Temp E_pair E_mol TotEng Press Volume 258 0 -4898.719 0 -4898.719 -3301.3366 24580.955 1258 0 -4898.7903 0 -4898.7903 -815.86939 24501.869 Loop time of 6.71733 on 1 procs for 1000 steps with 1460 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 = -4898.71895843 -4898.79034952 -4898.79034953 Force two-norm initial, final = 61.1105 0.0101006 Force max component initial, final = 46.9666 0.0077389 Final line search alpha, max atom move = 0.139521 0.00107974 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3282 | 6.3282 | 6.3282 | 0.0 | 94.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086802 | 0.086802 | 0.086802 | 0.0 | 1.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3023 | | | 4.50 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9112 ave 9112 max 9112 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: 189896 ave 189896 max 189896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189896 Ave neighs/atom = 130.066 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 = 15 29 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) = 5.231 | 5.231 | 5.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4898.7903 0 -4898.7903 -815.86939 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9121 ave 9121 max 9121 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: 190072 ave 190072 max 190072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190072 Ave neighs/atom = 130.186 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) = 5.231 | 5.231 | 5.231 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 -4898.7903 -4898.7903 54.970267 110.18001 4.0454659 -815.86939 -815.86939 -0.50498368 -2446.91 -0.19323577 2.6361424 956.91612 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9121 ave 9121 max 9121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95036 ave 95036 max 95036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190072 ave 190072 max 190072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190072 Ave neighs/atom = 130.186 Neighbor list builds = 0 Dangerous builds = 0 1460 -4898.79034953451 eV 2.63614239798866 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08