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 = 3.63366 3.63366 3.63366 Created orthogonal box = (0 -67.0051 0) to (33.5007 67.0051 3.63366) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12364 5.12364 3.63366 Created 682 atoms create_atoms CPU = 0.000261068 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12364 5.12364 3.63366 Created 682 atoms create_atoms CPU = 0.000140905 secs 682 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 12 48 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 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1352 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 12 48 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.677 | 4.677 | 4.677 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5508.3219 0 -5508.3219 4077.4887 79 0 -5537.7142 0 -5537.7142 -5095.2327 Loop time of 35.7394 on 1 procs for 79 steps with 1352 atoms 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5508.32191746 -5537.7096673 -5537.71420543 Force two-norm initial, final = 21.1432 0.185117 Force max component initial, final = 5.93813 0.0467159 Final line search alpha, max atom move = 1 0.0467159 Iterations, force evaluations = 79 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.725 | 35.725 | 35.725 | 0.0 | 99.96 Neigh | 0.003268 | 0.003268 | 0.003268 | 0.0 | 0.01 Comm | 0.0064807 | 0.0064807 | 0.0064807 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004345 | | | 0.01 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7498 ave 7498 max 7498 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: 75404 ave 75404 max 75404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75404 Ave neighs/atom = 55.7722 Neighbor list builds = 1 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -5537.7142 0 -5537.7142 -5095.2327 16313.084 81 0 -5537.7577 0 -5537.7577 -1887.7988 16276.09 Loop time of 1.07279 on 1 procs for 2 steps with 1352 atoms 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5537.71420543 -5537.75618234 -5537.75774241 Force two-norm initial, final = 54.0928 1.4461 Force max component initial, final = 41.4313 1.02031 Final line search alpha, max atom move = 0.000132461 0.000135151 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0721 | 1.0721 | 1.0721 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004969 | | | 0.05 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7513 ave 7513 max 7513 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: 76056 ave 76056 max 76056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76056 Ave neighs/atom = 56.2544 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 12 48 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.817 | 4.817 | 4.817 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5537.7577 0 -5537.7577 -1887.7988 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7513 ave 7513 max 7513 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: 76272 ave 76272 max 76272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76272 Ave neighs/atom = 56.4142 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) = 4.817 | 4.817 | 4.817 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 -5537.7577 -5537.7577 33.460371 134.0101 3.6297923 -1887.7988 -1887.7988 100.31606 -5664.6121 -99.100308 2.3510385 154.49503 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7513 ave 7513 max 7513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38136 ave 38136 max 38136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76272 ave 76272 max 76272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76272 Ave neighs/atom = 56.4142 Neighbor list builds = 0 Dangerous builds = 0 1352 -3462.1199958714 eV 2.35103848982929 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37