LAMMPS (24 Jan 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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -55.4782 0) to (33.9711 55.4782 8.62868) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47922 5.36851 5.75245 Created 1493 atoms create_atoms CPU = 0.00184989 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47922 5.36851 5.75245 Created 1493 atoms create_atoms CPU = 0.00155902 secs 1493 atoms in group lower Displacing atoms ... 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 19 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2958 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 16.13 | 16.13 | 16.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12293.803 0 -12293.803 14786.634 64 0 -12490.917 0 -12490.917 -6331.24 Loop time of 7.05712 on 1 procs for 64 steps with 2958 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12293.8034914 -12490.9071428 -12490.9172366 Force two-norm initial, final = 134.041 0.443715 Force max component initial, final = 21.5517 0.0751098 Final line search alpha, max atom move = 1 0.0751098 Iterations, force evaluations = 64 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9765 | 6.9765 | 6.9765 | 0.0 | 98.86 Neigh | 0.04807 | 0.04807 | 0.04807 | 0.0 | 0.68 Comm | 0.021178 | 0.021178 | 0.021178 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01142 | | | 0.16 Nlocal: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19700 ave 19700 max 19700 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: 1.83816e+06 ave 1.83816e+06 max 1.83816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1838164 Ave neighs/atom = 621.421 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.13 | 16.13 | 16.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -12490.917 0 -12490.917 -6331.24 32524.17 67 0 -12491.007 0 -12491.007 -3964.932 32482.204 Loop time of 0.306858 on 1 procs for 3 steps with 2958 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12490.9172366 -12491.006965 -12491.0074507 Force two-norm initial, final = 111.768 0.464122 Force max component initial, final = 111.699 0.0787951 Final line search alpha, max atom move = 0.000112721 8.88188e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30349 | 0.30349 | 0.30349 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002506 | | | 0.82 Nlocal: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19600 ave 19600 max 19600 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: 1.8373e+06 ave 1.8373e+06 max 1.8373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1837298 Ave neighs/atom = 621.128 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 15.64 | 15.64 | 15.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12491.007 0 -12491.007 -3964.932 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2958 atoms 93.2% 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: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19645 ave 19645 max 19645 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: 1.83828e+06 ave 1.83828e+06 max 1.83828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1838276 Ave neighs/atom = 621.459 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) = 15.64 | 15.64 | 15.64 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 -12491.007 -12491.007 33.982448 110.9563 8.614674 -3964.932 -3964.932 -2.2084001 -11889.118 -3.4694429 2.2692284 892.4642 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2958 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: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19645 ave 19645 max 19645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 919138 ave 919138 max 919138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.83828e+06 ave 1.83828e+06 max 1.83828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1838276 Ave neighs/atom = 621.459 Neighbor list builds = 0 Dangerous builds = 0 2958 -12491.0074506711 eV 2.26922835805789 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08