LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0499946 4.0499946 4.0499946 Created orthogonal box = (0.0000000 -65.804623 0.0000000) to (23.265448 65.804623 5.7275573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3451221 4.9851987 5.7275573 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -65.804623 0.0000000) to (23.265448 65.804623 5.7275573) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3451221 4.9851987 5.7275573 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -65.804623 0.0000000) to (23.265448 65.804623 5.7275573) create_atoms CPU = 0.001 seconds 530 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXyMqBW3/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 = 4.143605, bins = 6 32 2 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 bin: standard Deleted 2 atoms, new total = 1056 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_667696763561_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 4.143605, bins = 6 32 2 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.349 | 7.349 | 7.349 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3497.3629 0 -3497.3629 4731.9173 82 0 -3541.4198 0 -3541.4198 2713.5637 Loop time of 1.39357 on 1 procs for 82 steps with 1056 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3497.36294406789 -3541.41707288542 -3541.41981342494 Force two-norm initial, final = 35.649391 0.13477032 Force max component initial, final = 9.1538124 0.017189659 Final line search alpha, max atom move = 1.0000000 0.017189659 Iterations, force evaluations = 82 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3646 | 1.3646 | 1.3646 | 0.0 | 97.92 Neigh | 0.0087683 | 0.0087683 | 0.0087683 | 0.0 | 0.63 Comm | 0.01119 | 0.01119 | 0.01119 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009046 | | | 0.65 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6675.00 ave 6675 max 6675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73736.0 ave 73736 max 73736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73736 Ave neighs/atom = 69.825758 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.349 | 7.349 | 7.349 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -3541.4198 0 -3541.4198 2713.5637 17537.483 87 0 -3541.5152 0 -3541.5152 -1.4731184 17596.921 Loop time of 0.0724899 on 1 procs for 5 steps with 1056 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3541.41981342494 -3541.51419052148 -3541.51517193292 Force two-norm initial, final = 56.438268 0.28766581 Force max component initial, final = 48.349051 0.19570618 Final line search alpha, max atom move = 0.00012889922 2.5226373e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070034 | 0.070034 | 0.070034 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041563 | 0.00041563 | 0.00041563 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00204 | | | 2.81 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6567.00 ave 6567 max 6567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73756.0 ave 73756 max 73756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73756 Ave neighs/atom = 69.844697 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 6 32 2 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 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) = 6.976 | 6.976 | 6.976 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3541.5152 0 -3541.5152 -1.4731184 Loop time of 2.128e-06 on 1 procs for 0 steps with 1056 atoms 188.0% 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 | | 2.128e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6567.00 ave 6567 max 6567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73720.0 ave 73720 max 73720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73720 Ave neighs/atom = 69.810606 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) = 6.976 | 6.976 | 6.976 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 -3541.5152 -3541.5152 23.244784 132.17184 5.7275941 -1.4731184 -1.4731184 12.284814 1.1147354 -17.818905 2.6978374 514.65029 Loop time of 2.575e-06 on 1 procs for 0 steps with 1056 atoms 194.2% 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 | | 2.575e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6567.00 ave 6567 max 6567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73720.0 ave 73720 max 73720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147440.0 ave 147440 max 147440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147440 Ave neighs/atom = 139.62121 Neighbor list builds = 0 Dangerous builds = 0 1056 -3541.51517131217 eV 2.69783739993294 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01