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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -62.6126 0) to (25.56 62.6126 8.85424) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1344 5.42611 5.90283 Created 1204 atoms create_atoms CPU = 0.000690937 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1344 5.42611 5.90283 Created 1204 atoms create_atoms CPU = 0.00052309 secs 1204 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 10 46 4 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 2364 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 10 46 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.116 | 5.116 | 5.116 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8323.823 0 -8323.823 -4516.628 25 0 -8360.4337 0 -8360.4337 -17101.599 Loop time of 0.20905 on 1 procs for 25 steps with 2364 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8323.82303283 -8360.42638347 -8360.43366328 Force two-norm initial, final = 5.29064 1.2577 Force max component initial, final = 0.742308 0.166527 Final line search alpha, max atom move = 0.00450875 0.000750826 Iterations, force evaluations = 25 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19876 | 0.19876 | 0.19876 | 0.0 | 95.08 Neigh | 0.005518 | 0.005518 | 0.005518 | 0.0 | 2.64 Comm | 0.002182 | 0.002182 | 0.002182 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002589 | | | 1.24 Nlocal: 2364 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 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: 127862 ave 127862 max 127862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127862 Ave neighs/atom = 54.0871 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -8360.4337 0 -8360.4337 -17101.599 28340.262 31 0 -8362.1181 0 -8362.1181 -4646.1654 28077.282 Loop time of 0.0357711 on 1 procs for 6 steps with 2364 atoms 111.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8360.43366328 -8362.11715663 -8362.11809856 Force two-norm initial, final = 355.891 1.39137 Force max component initial, final = 257.348 0.216591 Final line search alpha, max atom move = 0.000215502 4.66758e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033806 | 0.033806 | 0.033806 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001652 | | | 4.62 Nlocal: 2364 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 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: 128202 ave 128202 max 128202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128202 Ave neighs/atom = 54.231 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 10 46 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.254 | 5.254 | 5.254 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 8303.8038 0 8303.8038 -4646.1654 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2364 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: 2364 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 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: 128376 ave 128376 max 128376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128376 Ave neighs/atom = 54.3046 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) = 5.254 | 5.254 | 5.254 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 8303.8038 -8362.1181 25.453204 125.22515 8.8088875 -4646.1654 -4646.1654 -12.307712 -13937.166 10.977035 2.3196548 798.08708 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2364 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: 2364 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5887 ave 5887 max 5887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64188 ave 64188 max 64188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128376 ave 128376 max 128376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128376 Ave neighs/atom = 54.3046 Neighbor list builds = 0 Dangerous builds = 0 2364 8303.80376156962 eV 2.31965484181809 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00