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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -63.7712 0) to (63.7671 63.7712 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61151 5.61151 4.03299 Created 1002 atoms create_atoms CPU = 0.000300169 secs 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61151 5.61151 4.03299 Created 1002 atoms create_atoms CPU = 0.000181913 secs 1002 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 19 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1980 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 13.96 | 13.96 | 13.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5701.7383 0 -5701.7383 1861.8784 348 0 -5762.3007 0 -5762.3007 -5433.8133 Loop time of 17.3283 on 1 procs for 348 steps with 1980 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 = -5701.73827114 -5762.30069566 -5762.30069566 Force two-norm initial, final = 38.1054 7.21932e-05 Force max component initial, final = 7.38391 6.37078e-06 Final line search alpha, max atom move = 1 6.37078e-06 Iterations, force evaluations = 348 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.185 | 17.185 | 17.185 | 0.0 | 99.17 Neigh | 0.038033 | 0.038033 | 0.038033 | 0.0 | 0.22 Comm | 0.078967 | 0.078967 | 0.078967 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02609 | | | 0.15 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25556 ave 25556 max 25556 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: 1.31392e+06 ave 1.31392e+06 max 1.31392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1313924 Ave neighs/atom = 663.598 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 : 348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.96 | 13.96 | 13.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 348 0 -5762.3007 0 -5762.3007 -5433.8133 32800.346 1348 0 -5762.4486 0 -5762.4486 -2506.457 32669.004 Loop time of 52.6152 on 1 procs for 1000 steps with 1980 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5762.30069566 -5762.44859559 -5762.44859617 Force two-norm initial, final = 102.656 0.125761 Force max component initial, final = 81.2368 0.106673 Final line search alpha, max atom move = 0.00846488 0.000902973 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.797 | 51.797 | 51.797 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22505 | 0.22505 | 0.22505 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5934 | | | 1.13 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25572 ave 25572 max 25572 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: 1.30878e+06 ave 1.30878e+06 max 1.30878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1308784 Ave neighs/atom = 661.002 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 13.47 | 13.47 | 13.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5762.4486 0 -5762.4486 -2506.457 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25604 ave 25604 max 25604 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: 1.31241e+06 ave 1.31241e+06 max 1.31241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1312408 Ave neighs/atom = 662.832 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.47 | 13.47 | 13.47 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 -5762.4486 -5762.4486 63.628482 127.54236 4.0255932 -2506.457 -2506.457 -5.2201463 -7517.3637 3.2128262 2.5412791 644.87966 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25604 ave 25604 max 25604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 656204 ave 656204 max 656204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.31241e+06 ave 1.31241e+06 max 1.31241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1312408 Ave neighs/atom = 662.832 Neighbor list builds = 0 Dangerous builds = 0 1980 -5762.4485961715 eV 2.54127912675542 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:10