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 = 4.06627 4.06627 4.06627 Created orthogonal box = (0 -49.137 0) to (49.1329 49.137 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38443 5.38443 4.06627 Created 586 atoms create_atoms CPU = 0.000213861 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38443 5.38443 4.06627 Created 586 atoms create_atoms CPU = 0.000104904 secs 586 atoms in group lower Displacing atoms ... Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 16 32 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 22 atoms, new total = 1150 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 16 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 9.322 | 9.322 | 9.322 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3827.73 0 -3827.73 -10473.525 168 0 -3843.9969 0 -3843.9969 -15784.025 Loop time of 35.7289 on 1 procs for 168 steps with 1150 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3827.7300052 -3843.99689987 -3843.99689987 Force two-norm initial, final = 8.24409 0.00687923 Force max component initial, final = 1.50898 0.00246644 Final line search alpha, max atom move = 0.00390625 9.63455e-06 Iterations, force evaluations = 168 511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.64 | 35.64 | 35.64 | 0.0 | 99.75 Neigh | 0.045345 | 0.045345 | 0.045345 | 0.0 | 0.13 Comm | 0.033129 | 0.033129 | 0.033129 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01091 | | | 0.03 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14194 ave 14194 max 14194 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: 62088 ave 62088 max 62088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62088 Ave neighs/atom = 53.9896 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 : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.322 | 9.322 | 9.322 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168 0 -3843.9969 0 -3843.9969 -15784.025 19633.928 1168 0 -3845.6364 0 -3845.6364 -4367.1794 19343.652 Loop time of 140.16 on 1 procs for 1000 steps with 1150 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 = -3843.99689987 -3845.63635937 -3845.63636056 Force two-norm initial, final = 230.846 0.172498 Force max component initial, final = 193.262 0.140774 Final line search alpha, max atom move = 0.0208295 0.00293224 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.68 | 139.68 | 139.68 | 0.0 | 99.65 Neigh | 0.02279 | 0.02279 | 0.02279 | 0.0 | 0.02 Comm | 0.12435 | 0.12435 | 0.12435 | 0.0 | 0.09 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3378 | | | 0.24 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14271 ave 14271 max 14271 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: 62232 ave 62232 max 62232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62232 Ave neighs/atom = 54.1148 Neighbor list builds = 1 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 16 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (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) = 8.852 | 8.852 | 8.852 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3845.6364 0 -3845.6364 -4367.1794 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14271 ave 14271 max 14271 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: 62248 ave 62248 max 62248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62248 Ave neighs/atom = 54.1287 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) = 8.852 | 8.852 | 8.852 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 -3845.6364 -3845.6364 48.483767 98.273969 4.0597905 -4367.1794 -4367.1794 -8.0644372 -13081.832 -11.641292 2.3601298 839.05372 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31124 ave 31124 max 31124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62248 ave 62248 max 62248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62248 Ave neighs/atom = 54.1287 Neighbor list builds = 0 Dangerous builds = 0 1150 -3845.636360557 eV 2.36012984683893 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:56