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 = 4.04999 4.04999 4.04999 Created orthogonal box = (0 -76.4192 0) to (38.2076 76.4192 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58088 5.58088 4.04999 Created 714 atoms create_atoms CPU = 0.000277042 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58088 5.58088 4.04999 Created 714 atoms create_atoms CPU = 0.000134945 secs 714 atoms in group lower Displacing atoms ... Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 37 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 16 atoms, new total = 1412 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 37 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.85 | 7.85 | 7.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4718.1173 0 -4718.1173 -434.77094 440 0 -4733.7932 0 -4733.7932 -3736.2666 Loop time of 4.75675 on 1 procs for 440 steps with 1412 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4718.11728193 -4733.79324528 -4733.79324528 Force two-norm initial, final = 14.2642 3.68166e-06 Force max component initial, final = 3.17289 6.32568e-07 Final line search alpha, max atom move = 1 6.32568e-07 Iterations, force evaluations = 440 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6735 | 4.6735 | 4.6735 | 0.0 | 98.25 Neigh | 0.0086257 | 0.0086257 | 0.0086257 | 0.0 | 0.18 Comm | 0.047366 | 0.047366 | 0.047366 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02728 | | | 0.57 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9808 ave 9808 max 9808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98434 ave 98434 max 98434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98434 Ave neighs/atom = 69.7125 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 : 440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.851 | 7.851 | 7.851 Mbytes Step Temp E_pair E_mol TotEng Press Volume 440 0 -4733.7932 0 -4733.7932 -3736.2666 23650.283 1440 0 -4733.9044 0 -4733.9044 -509.57425 23552.794 Loop time of 10.928 on 1 procs for 1000 steps with 1412 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4733.79324528 -4733.90435628 -4733.9043563 Force two-norm initial, final = 75.7652 0.0136297 Force max component initial, final = 55.2417 0.00749379 Final line search alpha, max atom move = 0.163411 0.00122457 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.497 | 10.497 | 10.497 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096852 | 0.096852 | 0.096852 | 0.0 | 0.89 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3342 | | | 3.06 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9813 ave 9813 max 9813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98446 ave 98446 max 98446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98446 Ave neighs/atom = 69.721 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 37 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton 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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.482 | 7.482 | 7.482 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4733.9044 0 -4733.9044 -509.57425 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9818 ave 9818 max 9818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98474 ave 98474 max 98474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98474 Ave neighs/atom = 69.7408 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) = 7.482 | 7.482 | 7.482 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 -4733.9044 -4733.9044 38.139393 152.83839 4.0405101 -509.57425 -509.57425 -0.50885456 -1527.8266 -0.38729072 2.4801908 649.78492 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9818 ave 9818 max 9818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98474 ave 98474 max 98474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196948 ave 196948 max 196948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196948 Ave neighs/atom = 139.482 Neighbor list builds = 0 Dangerous builds = 0 1412 -4733.90435546964 eV 2.48019078891442 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15