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 -54.0377 0) to (54.0337 54.0377 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85696 4.85696 4.04999 Created 714 atoms create_atoms CPU = 0.000295877 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85696 4.85696 4.04999 Created 714 atoms create_atoms CPU = 0.000185013 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 = 14 27 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 20 atoms, new total = 1408 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 = 14 27 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) = 7.42 | 7.42 | 7.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4698.8489 0 -4698.8489 -714.70877 297 0 -4715.9532 0 -4715.9532 -4753.6309 Loop time of 3.18579 on 1 procs for 297 steps with 1408 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4698.84893603 -4715.95324172 -4715.95324172 Force two-norm initial, final = 14.9429 8.00594e-06 Force max component initial, final = 2.86646 1.76294e-06 Final line search alpha, max atom move = 1 1.76294e-06 Iterations, force evaluations = 297 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1348 | 3.1348 | 3.1348 | 0.0 | 98.40 Neigh | 0.0040071 | 0.0040071 | 0.0040071 | 0.0 | 0.13 Comm | 0.029476 | 0.029476 | 0.029476 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01754 | | | 0.55 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9187 ave 9187 max 9187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98032 ave 98032 max 98032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98032 Ave neighs/atom = 69.625 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 : 297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.42 | 7.42 | 7.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 297 0 -4715.9532 0 -4715.9532 -4753.6309 23650.802 1297 0 -4716.1135 0 -4716.1135 -887.82388 23534.177 Loop time of 10.9531 on 1 procs for 1000 steps with 1408 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 = -4715.95324172 -4716.11348596 -4716.11348596 Force two-norm initial, final = 90.0718 0.00136359 Force max component initial, final = 68.4416 0.000473353 Final line search alpha, max atom move = 0.376531 0.000178232 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.541 | 10.541 | 10.541 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091624 | 0.091624 | 0.091624 | 0.0 | 0.84 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3202 | | | 2.92 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9197 ave 9197 max 9197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97978 ave 97978 max 97978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97978 Ave neighs/atom = 69.5866 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 = 14 27 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) = 7.052 | 7.052 | 7.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4716.1135 0 -4716.1135 -887.82388 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98000 ave 98000 max 98000 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 = 98000 Ave neighs/atom = 69.6023 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) = 7.052 | 7.052 | 7.052 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 -4716.1135 -4716.1135 53.935352 108.07543 4.0373697 -887.82388 -887.82388 -0.0031335552 -2663.5006 0.032124827 2.5017658 892.96048 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98000 ave 98000 max 98000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196000 ave 196000 max 196000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196000 Ave neighs/atom = 139.205 Neighbor list builds = 0 Dangerous builds = 0 1408 -4716.11348513111 eV 2.50176579502465 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14