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 = 4.07372 4.07372 4.07372 Created orthogonal box = (0 -64.4152 0) to (64.4111 64.4152 4.07372) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66818 5.66818 4.07372 Created 1002 atoms create_atoms CPU = 0.000401974 secs 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66818 5.66818 4.07372 Created 1002 atoms create_atoms CPU = 0.000281096 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: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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 28 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 9.2864 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 6.038 | 6.038 | 6.038 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6031.1407 0 -6031.1407 1907.2811 296 0 -6060.4164 0 -6060.4164 -2844.1296 Loop time of 6.6453 on 1 procs for 296 steps with 1980 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 = -6031.14072192 -6060.41637474 -6060.41637474 Force two-norm initial, final = 30.5755 1.31249e-05 Force max component initial, final = 7.22088 2.19727e-06 Final line search alpha, max atom move = 1 2.19727e-06 Iterations, force evaluations = 296 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5569 | 6.5569 | 6.5569 | 0.0 | 98.67 Neigh | 0.016075 | 0.016075 | 0.016075 | 0.0 | 0.24 Comm | 0.048186 | 0.048186 | 0.048186 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02414 | | | 0.36 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14328 ave 14328 max 14328 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: 392760 ave 392760 max 392760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392760 Ave neighs/atom = 198.364 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 : 296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.934 | 9.934 | 9.934 Mbytes Step Temp E_pair E_mol TotEng Press Volume 296 0 -6060.4164 0 -6060.4164 -2844.1296 33804.179 1296 0 -6060.5379 0 -6060.5379 -777.05521 33658.616 Loop time of 24.0215 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 = -6060.41637474 -6060.53786774 -6060.53786795 Force two-norm initial, final = 73.8791 0.0181883 Force max component initial, final = 61.3992 0.017086 Final line search alpha, max atom move = 0.0146135 0.000249686 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.339 | 23.339 | 23.339 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.68 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5198 | | | 2.16 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15498 ave 15498 max 15498 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: 392932 ave 392932 max 392932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392932 Ave neighs/atom = 198.451 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 9.697 | 9.697 | 9.697 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6060.5379 0 -6060.5379 -777.05521 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: 15516 ave 15516 max 15516 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: 393092 ave 393092 max 393092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393092 Ave neighs/atom = 198.531 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) = 9.697 | 9.697 | 9.697 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 -6060.5379 -6060.5379 64.207228 128.83043 4.0690582 -777.05521 -777.05521 -0.18877187 -2331.7892 0.81237568 2.5796534 826.84445 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15516 ave 15516 max 15516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196546 ave 196546 max 196546 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 393092 ave 393092 max 393092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393092 Ave neighs/atom = 198.531 Neighbor list builds = 0 Dangerous builds = 0 1980 -6343.86678752178 eV 2.57965340136051 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30