LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -52.0025 0) to (36.7687 52.0025 5.14865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.76764 4.58813 5.14865 Created 821 atoms create_atoms CPU = 0.000566959 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.76764 4.58813 5.14865 Created 821 atoms create_atoms CPU = 0.000478029 secs 821 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 8 22 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 16 atoms, new total = 1626 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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 = 8 22 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) = 6.751 | 6.751 | 6.751 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5279.5116 0 -5279.5116 6582.6172 33 0 -5306.8331 0 -5306.8331 0.54273998 Loop time of 1.80078 on 1 procs for 33 steps with 1626 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5279.51160496 -5306.82849596 -5306.83311615 Force two-norm initial, final = 24.138 0.179474 Force max component initial, final = 3.47405 0.0324298 Final line search alpha, max atom move = 1 0.0324298 Iterations, force evaluations = 33 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7949 | 1.7949 | 1.7949 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038085 | 0.0038085 | 0.0038085 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002023 | | | 0.11 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11568 ave 11568 max 11568 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: 516046 ave 516046 max 516046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516046 Ave neighs/atom = 317.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.751 | 6.751 | 6.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -5306.8331 0 -5306.8331 0.54273998 19689.103 35 0 -5306.8397 0 -5306.8397 -685.42434 19698.385 Loop time of 0.186253 on 1 procs for 2 steps with 1626 atoms 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5306.83311615 -5306.83904492 -5306.83966914 Force two-norm initial, final = 18.5901 0.185395 Force max component initial, final = 18.5853 0.0323617 Final line search alpha, max atom move = 0.00017253 5.58336e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18516 | 0.18516 | 0.18516 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007982 | | | 0.43 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11568 ave 11568 max 11568 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: 516836 ave 516836 max 516836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516836 Ave neighs/atom = 317.857 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 = 8 22 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) = 6.889 | 6.889 | 6.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5306.8397 0 -5306.8397 -685.42434 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1626 atoms 167.8% 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11568 ave 11568 max 11568 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: 516752 ave 516752 max 516752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516752 Ave neighs/atom = 317.806 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) = 6.889 | 6.889 | 6.889 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 -5306.8397 -5306.8397 36.794531 104.00493 5.1474651 -685.42434 -685.42434 -2.5942217 -2051.3653 -2.3135416 2.3755525 443.49531 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1626 atoms 139.8% 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11568 ave 11568 max 11568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258376 ave 258376 max 258376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516752 ave 516752 max 516752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516752 Ave neighs/atom = 317.806 Neighbor list builds = 0 Dangerous builds = 0 1626 -5306.83966914311 eV 2.37555245740552 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02