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 = 2.86 2.86 2.86 Created orthogonal box = (0 -54.7179 0) to (31.5897 54.7179 4.95366) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66078 4.18585 4.95366 Created 734 atoms create_atoms CPU = 0.000530005 secs 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66078 4.18585 4.95366 Created 734 atoms create_atoms CPU = 0.000401974 secs 734 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 12 41 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1464 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.682 | 4.682 | 4.682 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2124.673 0 -2124.673 24154.401 73 0 -2233.1231 0 -2233.1231 4050.4813 Loop time of 0.141982 on 1 procs for 73 steps with 1464 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2124.67296338 -2233.12122425 -2233.1231121 Force two-norm initial, final = 161.995 0.180655 Force max component initial, final = 44.1975 0.0360814 Final line search alpha, max atom move = 1 0.0360814 Iterations, force evaluations = 73 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13267 | 0.13267 | 0.13267 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050347 | 0.0050347 | 0.0050347 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00428 | | | 3.01 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5754 ave 5754 max 5754 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: 84888 ave 84888 max 84888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84888 Ave neighs/atom = 57.9836 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.682 | 4.682 | 4.682 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -2233.1231 0 -2233.1231 4050.4813 17125.048 76 0 -2233.1787 0 -2233.1787 824.56197 17168.114 Loop time of 0.00676584 on 1 procs for 3 steps with 1464 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.1231121 -2233.1786331 -2233.17872099 Force two-norm initial, final = 60.6774 0.184023 Force max component initial, final = 49.9226 0.0372579 Final line search alpha, max atom move = 0.000648141 2.41483e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057671 | 0.0057671 | 0.0057671 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007215 | | | 10.66 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5593 ave 5593 max 5593 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: 84832 ave 84832 max 84832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84832 Ave neighs/atom = 57.9454 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.819 | 4.819 | 4.819 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2233.1787 0 -2233.1787 824.56197 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1464 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5576 ave 5576 max 5576 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: 84820 ave 84820 max 84820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84820 Ave neighs/atom = 57.9372 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) = 4.819 | 4.819 | 4.819 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 -2233.1787 -2233.1787 31.618607 109.43576 4.9615869 824.56197 824.56197 0.40575029 2475.6115 -2.3314018 2.3213437 460.90419 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1464 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5576 ave 5576 max 5576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42410 ave 42410 max 42410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84820 ave 84820 max 84820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84820 Ave neighs/atom = 57.9372 Neighbor list builds = 0 Dangerous builds = 0 1464 -2233.17872098956 eV 2.3213437363671 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00