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 -54.5848 0) to (38.5948 54.5848 5.112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09391 6.22417 5.112 Created 916 atoms create_atoms CPU = 0.000488043 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09391 6.22417 5.112 Created 916 atoms create_atoms CPU = 0.000366926 secs 916 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 = 15 40 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1800 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 = 15 40 2 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) = 4.759 | 4.759 | 4.759 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6337.3472 0 -6337.3472 -2533.2866 20 0 -6360.11 0 -6360.11 -13305.328 Loop time of 0.224301 on 1 procs for 20 steps with 1800 atoms 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6337.34724344 -6360.10995325 -6360.10995325 Force two-norm initial, final = 13.2026 1.26247 Force max component initial, final = 2.32128 0.184363 Final line search alpha, max atom move = 5.63837e-09 1.03951e-09 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21546 | 0.21546 | 0.21546 | 0.0 | 96.06 Neigh | 0.0027609 | 0.0027609 | 0.0027609 | 0.0 | 1.23 Comm | 0.0035803 | 0.0035803 | 0.0035803 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002504 | | | 1.12 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6457 ave 6457 max 6457 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: 97184 ave 97184 max 97184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97184 Ave neighs/atom = 53.9911 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.759 | 4.759 | 4.759 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -6360.11 0 -6360.11 -13305.328 21538.782 24 0 -6360.5006 0 -6360.5006 -5150.0178 21409.175 Loop time of 0.018719 on 1 procs for 4 steps with 1800 atoms 106.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6360.10995325 -6360.49817927 -6360.50056984 Force two-norm initial, final = 182.359 3.11112 Force max component initial, final = 136.158 2.57559 Final line search alpha, max atom move = 8.02399e-05 0.000206665 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017509 | 0.017509 | 0.017509 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009792 | | | 5.23 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6457 ave 6457 max 6457 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: 97304 ave 97304 max 97304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97304 Ave neighs/atom = 54.0578 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 = 14 40 2 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) = 4.896 | 4.896 | 4.896 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 6301.6685 0 6301.6685 -5150.0178 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6490 ave 6490 max 6490 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: 97312 ave 97312 max 97312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97312 Ave neighs/atom = 54.0622 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) = 4.896 | 4.896 | 4.896 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 6301.6685 -6360.5006 38.4671 109.16968 5.0981012 -5150.0178 -5150.0178 -85.651299 -15556.625 192.22292 2.3655719 537.03982 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6490 ave 6490 max 6490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48656 ave 48656 max 48656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97312 ave 97312 max 97312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97312 Ave neighs/atom = 54.0622 Neighbor list builds = 0 Dangerous builds = 0 1800 6301.66854470274 eV 2.36557190557054 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00