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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -36.9188 0) to (18.458 36.9188 2.88265) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05175 4.05175 2.88265 Created 165 atoms create_atoms CPU = 0.000194073 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05175 4.05175 2.88265 Created 165 atoms create_atoms CPU = 6.69956e-05 secs 165 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 18 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 322 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.479 | 4.479 | 4.479 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1222.2472 0 -1222.2472 2814.322 101 0 -1243.0846 0 -1243.0846 -20133.951 Loop time of 0.324657 on 1 procs for 101 steps with 322 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 = -1222.24720745 -1243.08347004 -1243.0845774 Force two-norm initial, final = 29.1412 0.148155 Force max component initial, final = 13.9075 0.0394151 Final line search alpha, max atom move = 1 0.0394151 Iterations, force evaluations = 101 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31132 | 0.31132 | 0.31132 | 0.0 | 95.89 Neigh | 0.0040712 | 0.0040712 | 0.0040712 | 0.0 | 1.25 Comm | 0.006892 | 0.006892 | 0.006892 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002372 | | | 0.73 Nlocal: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5472 ave 5472 max 5472 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: 73452 ave 73452 max 73452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73452 Ave neighs/atom = 228.112 Neighbor list builds = 2 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -1243.0846 0 -1243.0846 -20133.951 3928.743 140 0 -1245.1518 0 -1245.1518 10611.763 3853.9701 Loop time of 0.0596962 on 1 procs for 39 steps with 322 atoms 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1243.0845774 -1245.15122952 -1245.15183159 Force two-norm initial, final = 103.922 2.17156 Force max component initial, final = 103.741 1.67169 Final line search alpha, max atom move = 0.0004949 0.000827317 Iterations, force evaluations = 39 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055626 | 0.055626 | 0.055626 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002939 | | | 4.92 Nlocal: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 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: 73536 ave 73536 max 73536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73536 Ave neighs/atom = 228.373 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.616 | 4.616 | 4.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1245.1518 0 -1245.1518 10611.763 Loop time of 9.53674e-07 on 1 procs for 0 steps with 322 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: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5397 ave 5397 max 5397 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: 73828 ave 73828 max 73828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73828 Ave neighs/atom = 229.28 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) = 4.616 | 4.616 | 4.616 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 -1245.1518 -1245.1518 18.780368 73.837636 2.7792426 10611.763 10611.763 106.82539 31058.437 670.0258 2.3343356 214.43312 Loop time of 9.53674e-07 on 1 procs for 0 steps with 322 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: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5397 ave 5397 max 5397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36914 ave 36914 max 36914 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73828 ave 73828 max 73828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73828 Ave neighs/atom = 229.28 Neighbor list builds = 0 Dangerous builds = 0 322 -1245.15183158862 eV 2.33433556308475 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00