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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -45.0575 0) to (31.8579 45.0575 4.97537) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43916 6.04382 4.97537 Created 660 atoms create_atoms CPU = 0.000535965 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.43916 6.04382 4.97537 Created 660 atoms create_atoms CPU = 0.000422001 secs 660 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 19 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1308 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.308 | 6.308 | 6.308 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5670.3351 0 -5670.3351 29144.748 62 0 -5716.4836 0 -5716.4836 1360.1686 Loop time of 1.27622 on 1 procs for 62 steps with 1308 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5670.33512463 -5716.47852754 -5716.48358462 Force two-norm initial, final = 101.821 0.238155 Force max component initial, final = 19.7731 0.0245823 Final line search alpha, max atom move = 1 0.0245823 Iterations, force evaluations = 62 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2648 | 1.2648 | 1.2648 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073769 | 0.0073769 | 0.0073769 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003997 | | | 0.31 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10710 ave 10710 max 10710 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: 419608 ave 419608 max 419608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419608 Ave neighs/atom = 320.801 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.309 | 6.309 | 6.309 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -5716.4836 0 -5716.4836 1360.1686 14283.68 63 0 -5716.4877 0 -5716.4877 865.34467 14287.758 Loop time of 0.0259619 on 1 procs for 1 steps with 1308 atoms 115.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5716.48358462 -5716.48358462 -5716.48767187 Force two-norm initial, final = 12.2247 4.76446 Force max component initial, final = 10.8445 4.20845 Final line search alpha, max atom move = 9.22131e-05 0.000388074 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025467 | 0.025467 | 0.025467 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003448 | | | 1.33 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10759 ave 10759 max 10759 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: 430328 ave 430328 max 430328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430328 Ave neighs/atom = 328.997 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.447 | 6.447 | 6.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5716.4877 0 -5716.4877 865.34467 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1308 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 | | 1.192e-06 | | |100.00 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10759 ave 10759 max 10759 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: 430280 ave 430280 max 430280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430280 Ave neighs/atom = 328.96 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) = 6.447 | 6.447 | 6.447 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 -5716.4877 -5716.4877 31.848088 90.114903 4.9783347 865.34467 865.34467 -471.77384 3316.9615 -249.15359 2.2357431 564.4454 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1308 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: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10759 ave 10759 max 10759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215140 ave 215140 max 215140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430280 ave 430280 max 430280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430280 Ave neighs/atom = 328.96 Neighbor list builds = 0 Dangerous builds = 0 1308 -5716.4876718675 eV 2.23574310972684 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01