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 = 4.07372 4.07372 4.07372 Created orthogonal box = (0 -51.854 0) to (36.6635 51.854 5.76111) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.78953 7.04135 5.76111 Created 650 atoms create_atoms CPU = 0.000552177 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.78953 7.04135 5.76111 Created 650 atoms create_atoms CPU = 0.000469923 secs 650 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 8 23 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1288 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 5.486 | 5.486 | 5.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3916.1359 0 -3916.1359 6302.0827 61 0 -3945.5272 0 -3945.5272 -1756.5855 Loop time of 0.860904 on 1 procs for 61 steps with 1288 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3916.13586133 -3945.52395072 -3945.52724004 Force two-norm initial, final = 34.6371 0.135764 Force max component initial, final = 9.79847 0.0227994 Final line search alpha, max atom move = 1 0.0227994 Iterations, force evaluations = 61 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83703 | 0.83703 | 0.83703 | 0.0 | 97.23 Neigh | 0.014435 | 0.014435 | 0.014435 | 0.0 | 1.68 Comm | 0.0059748 | 0.0059748 | 0.0059748 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003469 | | | 0.40 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8427 ave 8427 max 8427 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: 255908 ave 255908 max 255908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255908 Ave neighs/atom = 198.686 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -3945.5272 0 -3945.5272 -1756.5855 21905.444 64 0 -3945.5628 0 -3945.5628 -388.63009 21843.659 Loop time of 0.0332789 on 1 procs for 3 steps with 1288 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3945.52724004 -3945.56209042 -3945.56283458 Force two-norm initial, final = 32.122 0.144965 Force max component initial, final = 27.4356 0.0232079 Final line search alpha, max atom move = 0.000360145 8.3582e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032371 | 0.032371 | 0.032371 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006685 | | | 2.01 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8409 ave 8409 max 8409 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: 256084 ave 256084 max 256084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256084 Ave neighs/atom = 198.823 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 5.623 | 5.623 | 5.623 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3945.5628 0 -3945.5628 -388.63009 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8409 ave 8409 max 8409 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: 256160 ave 256160 max 256160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256160 Ave neighs/atom = 198.882 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) = 5.623 | 5.623 | 5.623 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 -3945.5628 -3945.5628 36.582342 103.70808 5.7575973 -388.63009 -388.63009 1.2693315 -1166.3086 -0.85095741 2.6688707 682.63404 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8409 ave 8409 max 8409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128080 ave 128080 max 128080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 256160 ave 256160 max 256160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256160 Ave neighs/atom = 198.882 Neighbor list builds = 0 Dangerous builds = 0 1288 -4129.8697277139 eV 2.66887071877625 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01