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 -46.4724 0) to (9.48555 46.4724 7.00554) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.31161 4.2245 4.67036 Created 266 atoms create_atoms CPU = 0.000265121 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.31161 4.2245 4.67036 Created 266 atoms create_atoms CPU = 0.000133991 secs 266 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 = 4 35 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 528 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 = 4 35 3 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) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -751.29811 0 -751.29811 32337.066 41 0 -801.68089 0 -801.68089 10205.909 Loop time of 0.025929 on 1 procs for 41 steps with 528 atoms 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -751.298114646 -801.680136478 -801.680885089 Force two-norm initial, final = 105.372 0.0950342 Force max component initial, final = 31.1126 0.0197002 Final line search alpha, max atom move = 1 0.0197002 Iterations, force evaluations = 41 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023275 | 0.023275 | 0.023275 | 0.0 | 89.76 Neigh | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 3.49 Comm | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007606 | | | 2.93 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 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: 30528 ave 30528 max 30528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30528 Ave neighs/atom = 57.8182 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -801.68089 0 -801.68089 10205.909 6176.3041 44 0 -801.7099 0 -801.7099 6148.0579 6195.6746 Loop time of 0.00194001 on 1 procs for 3 steps with 528 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 = -801.680885089 -801.709884789 -801.709900116 Force two-norm initial, final = 26.2497 0.0981398 Force max component initial, final = 18.8304 0.0229923 Final line search alpha, max atom move = 0.00340406 7.82672e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002134 | | | 11.00 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 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: 30484 ave 30484 max 30484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30484 Ave neighs/atom = 57.7348 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 = 4 35 3 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) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -801.7099 0 -801.7099 6148.0579 Loop time of 9.53674e-07 on 1 procs for 0 steps with 528 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 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: 30480 ave 30480 max 30480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30480 Ave neighs/atom = 57.7273 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) = 4.609 | 4.609 | 4.609 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 -801.7099 -801.7099 9.5008838 92.944714 7.0161668 6148.0579 6148.0579 -5.9553269 18448.123 2.0060645 2.3173777 392.27658 Loop time of 1.19209e-06 on 1 procs for 0 steps with 528 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15240 ave 15240 max 15240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30480 ave 30480 max 30480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30480 Ave neighs/atom = 57.7273 Neighbor list builds = 0 Dangerous builds = 0 528 -801.709900116311 eV 2.31737767868949 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00