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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -54.4576 0) to (38.5048 54.4576 5.10008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0797 6.20966 5.10008 Created 915 atoms create_atoms CPU = 0.000508785 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0797 6.20966 5.10008 Created 915 atoms create_atoms CPU = 0.000409126 secs 915 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1812 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 13.1 | 13.1 | 13.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7509.2039 0 -7509.2039 8209.0265 113 0 -7591.9195 0 -7591.9195 -7389.7889 Loop time of 5.10432 on 1 procs for 113 steps with 1812 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 = -7509.20387343 -7591.91250453 -7591.91945663 Force two-norm initial, final = 75.4597 0.375743 Force max component initial, final = 14.5066 0.0658865 Final line search alpha, max atom move = 1 0.0658865 Iterations, force evaluations = 113 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9911 | 4.9911 | 4.9911 | 0.0 | 97.78 Neigh | 0.079774 | 0.079774 | 0.079774 | 0.0 | 1.56 Comm | 0.023918 | 0.023918 | 0.023918 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009499 | | | 0.19 Nlocal: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18008 ave 18008 max 18008 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: 1.11129e+06 ave 1.11129e+06 max 1.11129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1111294 Ave neighs/atom = 613.297 Neighbor list builds = 4 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 : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.1 | 13.1 | 13.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -7591.9195 0 -7591.9195 -7389.7889 21388.489 115 0 -7591.9321 0 -7591.9321 -7906.36 21395.002 Loop time of 0.114852 on 1 procs for 2 steps with 1812 atoms 104.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7591.91945663 -7591.93132917 -7591.9321445 Force two-norm initial, final = 30.4528 0.377773 Force max component initial, final = 28.9442 0.0620983 Final line search alpha, max atom move = 0.000107332 6.66511e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11326 | 0.11326 | 0.11326 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001145 | | | 1.00 Nlocal: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18105 ave 18105 max 18105 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: 1.10975e+06 ave 1.10975e+06 max 1.10975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1109746 Ave neighs/atom = 612.443 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 12.62 | 12.62 | 12.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7591.9321 0 -7591.9321 -7906.36 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1812 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: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18119 ave 18119 max 18119 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: 1.10935e+06 ave 1.10935e+06 max 1.10935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1109348 Ave neighs/atom = 612.223 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) = 12.62 | 12.62 | 12.62 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 -7591.9321 -7591.9321 38.53312 108.91516 5.0978824 -7906.36 -7906.36 -3.0251203 -23714.748 -1.3072157 2.344871 995.08468 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1812 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: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18119 ave 18119 max 18119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554674 ave 554674 max 554674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.10935e+06 ave 1.10935e+06 max 1.10935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1109348 Ave neighs/atom = 612.223 Neighbor list builds = 0 Dangerous builds = 0 1812 -7591.93214450455 eV 2.34487098194044 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05