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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -38.0591 0) to (46.6082 38.0591 8.88783) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93195 5.53533 5.92522 Created 1323 atoms create_atoms CPU = 0.00071907 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93195 5.53533 5.92522 Created 1323 atoms create_atoms CPU = 0.000564098 secs 1323 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 13 21 3 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 2601 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 6.073 | 6.073 | 6.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10771.923 0 -10771.923 4030.406 568 0 -11008.543 0 -11008.543 -45450.758 Loop time of 9.17971 on 1 procs for 568 steps with 2601 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 = -10771.9234656 -11008.5318553 -11008.5427357 Force two-norm initial, final = 81.1091 0.341972 Force max component initial, final = 13.7853 0.0668032 Final line search alpha, max atom move = 1 0.0668032 Iterations, force evaluations = 568 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8335 | 8.8335 | 8.8335 | 0.0 | 96.23 Neigh | 0.22231 | 0.22231 | 0.22231 | 0.0 | 2.42 Comm | 0.060277 | 0.060277 | 0.060277 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06361 | | | 0.69 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8536 ave 8536 max 8536 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: 385150 ave 385150 max 385150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385150 Ave neighs/atom = 148.078 Neighbor list builds = 20 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 : 568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.073 | 6.073 | 6.073 Mbytes Step Temp E_pair E_mol TotEng Press Volume 568 0 -11008.543 0 -11008.543 -45450.758 31531.596 620 0 -11067.102 0 -11067.102 -25790.23 31211.231 Loop time of 0.481676 on 1 procs for 52 steps with 2601 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11008.5427357 -11067.100553 -11067.1024702 Force two-norm initial, final = 2038.55 3.91208 Force max component initial, final = 1898.49 1.32533 Final line search alpha, max atom move = 0.000135869 0.00018007 Iterations, force evaluations = 52 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44044 | 0.44044 | 0.44044 | 0.0 | 91.44 Neigh | 0.023777 | 0.023777 | 0.023777 | 0.0 | 4.94 Comm | 0.0036132 | 0.0036132 | 0.0036132 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01384 | | | 2.87 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8440 ave 8440 max 8440 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: 398984 ave 398984 max 398984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398984 Ave neighs/atom = 153.396 Neighbor list builds = 2 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 6.589 | 6.589 | 6.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11067.102 0 -11067.102 -25790.23 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2601 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 | | 2.146e-06 | | |100.00 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8414 ave 8414 max 8414 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: 399252 ave 399252 max 399252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399252 Ave neighs/atom = 153.499 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) = 6.589 | 6.589 | 6.589 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 -11067.102 -11067.102 44.436508 76.118102 9.2274781 -25790.23 -25790.23 37.529668 -77337.585 -70.633286 2.3672357 2600.6371 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2601 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: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8414 ave 8414 max 8414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199626 ave 199626 max 199626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 399252 ave 399252 max 399252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399252 Ave neighs/atom = 153.499 Neighbor list builds = 0 Dangerous builds = 0 2601 -11067.1024702466 eV 2.36723572972304 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09