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 = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -35.4078 0) to (7.08093 35.4078 3.16669) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.24856 4.24856 3.16669 Created 51 atoms create_atoms CPU = 0.000138998 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.24856 4.24856 3.16669 Created 51 atoms create_atoms CPU = 1.90735e-05 secs 51 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 3 22 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 99 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 3 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.376 | 4.376 | 4.376 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 9.6933615 0 9.6933615 -295.53496 40 0 5.7323759 0 5.7323759 -8368.3946 Loop time of 2.01719 on 1 procs for 40 steps with 99 atoms 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 9.69336149876 5.73238008003 5.73237587631 Force two-norm initial, final = 10.9648 0.00662812 Force max component initial, final = 5.81004 0.00157851 Final line search alpha, max atom move = 1 0.00157851 Iterations, force evaluations = 40 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0156 | 2.0156 | 2.0156 | 0.0 | 99.92 Neigh | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Comm | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004251 | | | 0.02 Nlocal: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1671 ave 1671 max 1671 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: 6418 ave 6418 max 6418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6418 Ave neighs/atom = 64.8283 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.377 | 4.377 | 4.377 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 5.7323759 0 5.7323759 -8368.3946 1587.9032 44 0 5.719517 0 5.719517 -683.6518 1583.1136 Loop time of 0.305276 on 1 procs for 4 steps with 99 atoms 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 5.73237587631 5.71951913212 5.71951701537 Force two-norm initial, final = 12.1312 0.148805 Force max component initial, final = 8.84446 0.108089 Final line search alpha, max atom move = 0.163184 0.0176383 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30496 | 0.30496 | 0.30496 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002315 | | | 0.08 Nlocal: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1671 ave 1671 max 1671 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: 6412 ave 6412 max 6412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6412 Ave neighs/atom = 64.7677 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 3 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.515 | 4.515 | 4.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 5.719517 0 5.719517 -683.6518 Loop time of 9.53674e-07 on 1 procs for 0 steps with 99 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: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1677 ave 1677 max 1677 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: 6414 ave 6414 max 6414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6414 Ave neighs/atom = 64.7879 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) = 4.515 | 4.515 | 4.515 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 5.719517 5.719517 7.069088 70.815594 3.1624218 -683.6518 -683.6518 109.20716 -2257.9307 97.768103 2.4917564 87.132692 Loop time of 1.19209e-06 on 1 procs for 0 steps with 99 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: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1677 ave 1677 max 1677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3207 ave 3207 max 3207 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6414 ave 6414 max 6414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6414 Ave neighs/atom = 64.7879 Neighbor list builds = 0 Dangerous builds = 0 99 -675.108187368274 eV 2.49175642584747 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02