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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -72.447 0) to (41.8252 72.447 6.25816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61831 5.76664 6.25816 Created 1610 atoms create_atoms CPU = 0.00114107 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61831 5.76664 6.25816 Created 1610 atoms create_atoms CPU = 0.00108385 secs 1610 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 28 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3188 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 13.79 | 13.79 | 13.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11005.814 0 -11005.814 2324.5098 91 0 -11093.16 0 -11093.16 -8322.7669 Loop time of 4.25137 on 1 procs for 91 steps with 3188 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11005.8140571 -11093.1500218 -11093.1602058 Force two-norm initial, final = 55.5702 0.41391 Force max component initial, final = 14.2071 0.084447 Final line search alpha, max atom move = 1 0.084447 Iterations, force evaluations = 91 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1331 | 4.1331 | 4.1331 | 0.0 | 97.22 Neigh | 0.08402 | 0.08402 | 0.08402 | 0.0 | 1.98 Comm | 0.022258 | 0.022258 | 0.022258 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01202 | | | 0.28 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20491 ave 20491 max 20491 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: 1.2167e+06 ave 1.2167e+06 max 1.2167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216696 Ave neighs/atom = 381.649 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -11093.16 0 -11093.16 -8322.7669 37925.823 95 0 -11093.569 0 -11093.569 -2640.487 37758.475 Loop time of 0.150822 on 1 procs for 4 steps with 3188 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11093.1602058 -11093.5640388 -11093.5690675 Force two-norm initial, final = 238.883 4.24688 Force max component initial, final = 215.946 4.03959 Final line search alpha, max atom move = 4.59179e-05 0.000185489 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14806 | 0.14806 | 0.14806 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002026 | | | 1.34 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20480 ave 20480 max 20480 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: 1.21692e+06 ave 1.21692e+06 max 1.21692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216916 Ave neighs/atom = 381.718 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 13.3 | 13.3 | 13.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11093.569 0 -11093.569 -2640.487 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20526 ave 20526 max 20526 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: 1.21838e+06 ave 1.21838e+06 max 1.21838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1218384 Ave neighs/atom = 382.178 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) = 13.3 | 13.3 | 13.3 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 -11093.569 -11093.569 41.682169 144.89402 6.251924 -2640.487 -2640.487 51.163734 -8143.8629 171.23812 2.3203288 1299.6103 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20526 ave 20526 max 20526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 609192 ave 609192 max 609192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21838e+06 ave 1.21838e+06 max 1.21838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1218384 Ave neighs/atom = 382.178 Neighbor list builds = 0 Dangerous builds = 0 3188 -11093.5690674686 eV 2.32032875154005 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04