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 -60.9008 0) to (43.0605 60.9008 5.70351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.79903 6.94437 5.70351 Created 916 atoms create_atoms CPU = 0.000504017 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.79903 6.94437 5.70351 Created 916 atoms create_atoms CPU = 0.000367165 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 18 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 = 1808 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 = 7 18 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) = 13.5 | 13.5 | 13.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5223.0685 0 -5223.0685 1485.7779 133 0 -5268.9718 0 -5268.9718 -5186.707 Loop time of 7.44422 on 1 procs for 133 steps with 1808 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 = -5223.06851829 -5268.96727024 -5268.97180095 Force two-norm initial, final = 26.3812 0.212956 Force max component initial, final = 4.10614 0.0273852 Final line search alpha, max atom move = 1 0.0273852 Iterations, force evaluations = 133 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3287 | 7.3287 | 7.3287 | 0.0 | 98.45 Neigh | 0.068905 | 0.068905 | 0.068905 | 0.0 | 0.93 Comm | 0.03418 | 0.03418 | 0.03418 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01247 | | | 0.17 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19119 ave 19119 max 19119 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: 1.19489e+06 ave 1.19489e+06 max 1.19489e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1194888 Ave neighs/atom = 660.889 Neighbor list builds = 3 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 : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.51 | 13.51 | 13.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133 0 -5268.9718 0 -5268.9718 -5186.707 29914.005 135 0 -5268.9892 0 -5268.9892 -4335.0667 29878.713 Loop time of 0.15789 on 1 procs for 2 steps with 1808 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5268.97180095 -5268.98808123 -5268.98915213 Force two-norm initial, final = 31.9629 0.217907 Force max component initial, final = 30.2058 0.0428505 Final line search alpha, max atom move = 0.000167226 7.16572e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15586 | 0.15586 | 0.15586 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001434 | | | 0.91 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19064 ave 19064 max 19064 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: 1.19844e+06 ave 1.19844e+06 max 1.19844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1198440 Ave neighs/atom = 662.854 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 18 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) = 13.02 | 13.02 | 13.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5268.9892 0 -5268.9892 -4335.0667 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19075 ave 19075 max 19075 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: 1.19961e+06 ave 1.19961e+06 max 1.19961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1199608 Ave neighs/atom = 663.5 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) = 13.02 | 13.02 | 13.02 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 -5268.9892 -5268.9892 43.05806 121.80165 5.6971055 -4335.0667 -4335.0667 2.2976238 -13009.119 1.6217542 2.6415944 1335.3078 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1808 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 | | 2.146e-06 | | |100.00 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19075 ave 19075 max 19075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 599804 ave 599804 max 599804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.19961e+06 ave 1.19961e+06 max 1.19961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1199608 Ave neighs/atom = 663.5 Neighbor list builds = 0 Dangerous builds = 0 1808 -5268.98915213225 eV 2.64159438597679 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07