LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -52.9558 0) to (52.9517 52.9558 4.06121) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.36073 4.36073 4.06121 Created 682 atoms create_atoms CPU = 0.000267982 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.36073 4.36073 4.06121 Created 682 atoms create_atoms CPU = 0.000132084 secs 682 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 11 22 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1340 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 11 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 5.892 | 5.892 | 5.892 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3563.6513 0 -3563.6513 331.39227 271 0 -3600.213 0 -3600.213 -7611.8722 Loop time of 3.70238 on 1 procs for 271 steps with 1340 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 = -3563.65127032 -3600.21301056 -3600.21301056 Force two-norm initial, final = 21.6009 7.96096e-07 Force max component initial, final = 4.31129 1.11328e-07 Final line search alpha, max atom move = 1 1.11328e-07 Iterations, force evaluations = 271 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6434 | 3.6434 | 3.6434 | 0.0 | 98.41 Neigh | 0.005729 | 0.005729 | 0.005729 | 0.0 | 0.15 Comm | 0.035532 | 0.035532 | 0.035532 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0177 | | | 0.48 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11614 ave 11614 max 11614 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: 298844 ave 298844 max 298844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298844 Ave neighs/atom = 223.018 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 : 271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.892 | 5.892 | 5.892 Mbytes Step Temp E_pair E_mol TotEng Press Volume 271 0 -3600.213 0 -3600.213 -7611.8722 22776.117 1271 0 -3600.5455 0 -3600.5455 -2076.8192 22601.128 Loop time of 14.4404 on 1 procs for 1000 steps with 1340 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 = -3600.21301056 -3600.54554812 -3600.54554828 Force two-norm initial, final = 121.146 0.0427683 Force max component initial, final = 87.6441 0.0300615 Final line search alpha, max atom move = 0.115439 0.00347027 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.942 | 13.942 | 13.942 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12028 | 0.12028 | 0.12028 | 0.0 | 0.83 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3778 | | | 2.62 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11614 ave 11614 max 11614 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: 300188 ave 300188 max 300188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300188 Ave neighs/atom = 224.021 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 11 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.03 | 6.03 | 6.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3600.5455 0 -3600.5455 -2076.8192 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11680 ave 11680 max 11680 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: 300824 ave 300824 max 300824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300824 Ave neighs/atom = 224.496 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.03 | 6.03 | 6.03 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 -3600.5455 -3600.5455 52.726496 105.91161 4.0472275 -2076.8192 -2076.8192 2.1219695 -6233.8235 1.2438568 2.550396 218.96625 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11680 ave 11680 max 11680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150412 ave 150412 max 150412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300824 ave 300824 max 300824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300824 Ave neighs/atom = 224.496 Neighbor list builds = 0 Dangerous builds = 0 1340 -3600.54554827768 eV 2.55039602321334 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18