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 = 3.6149991 3.6149991 3.6149991 Created orthogonal box = (0.0000000 -36.149991 0.0000000) to (3.6149991 36.149991 3.6149991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6149991 3.6149991 3.6149991 Created 40 atoms using lattice units in orthogonal box = (0.0000000 -36.149991 0.0000000) to (3.6149991 36.149991 3.6149991) create_atoms CPU = 0.001 seconds 40 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6149991 3.6149991 3.6149991 Created 42 atoms using lattice units in orthogonal box = (0.0000000 -36.149991 0.0000000) to (3.6149991 36.149991 3.6149991) create_atoms CPU = 0.000 seconds 42 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXWkKaN4/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 = 1 18 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 bin: standard Deleted 2 atoms, new total = 80 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 = 1 18 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.980 | 6.980 | 6.980 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -283.20001 0 -283.20001 -0.032593775 1 0 -283.20001 0 -283.20001 -0.032593775 Loop time of 0.00699138 on 1 procs for 1 steps with 80 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -283.200007743977 -283.200007743977 -283.200007743977 Force two-norm initial, final = 5.5796005e-08 1.8967989e-08 Force max component initial, final = 2.7890912e-08 9.4695259e-09 Final line search alpha, max atom move = 1.0000000 9.4695259e-09 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0065703 | 0.0065703 | 0.0065703 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018151 | 0.00018151 | 0.00018151 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002395 | | | 3.43 Nlocal: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885.00 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8000 Ave neighs/atom = 100.00000 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.980 | 6.980 | 6.980 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -283.20001 0 -283.20001 -0.032593775 944.83195 2 0 -283.20001 0 -283.20001 -1.622226e-06 944.83193 Loop time of 0.00737364 on 1 procs for 1 steps with 80 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -283.200007743977 -283.200007743977 -283.200007743967 Force two-norm initial, final = 3.3291984e-05 2.7702200e-08 Force max component initial, final = 1.9239718e-05 1.7433119e-08 Final line search alpha, max atom move = 1.0000000 1.7433119e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0066582 | 0.0066582 | 0.0066582 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017413 | 0.00017413 | 0.00017413 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005413 | | | 7.34 Nlocal: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885.00 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8000 Ave neighs/atom = 100.00000 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 = 1 18 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 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) = 6.612 | 6.612 | 6.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -283.20001 0 -283.20001 -1.622188e-06 Loop time of 8.089e-06 on 1 procs for 0 steps with 80 atoms 98.9% 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 | | 8.089e-06 | | |100.00 Nlocal: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885.00 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8000.00 ave 8000 max 8000 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 = 8000 Ave neighs/atom = 100.00000 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) = 6.612 | 6.612 | 6.612 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 -283.20001 -283.20001 3.6149991 72.299981 3.6149991 -1.622188e-06 -1.622188e-06 1.2347557e-05 -2.9561795e-05 1.2347674e-05 2.5561903 9.8068556e-17 Loop time of 7.708e-06 on 1 procs for 0 steps with 80 atoms 207.6% 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 | | 7.708e-06 | | |100.00 Nlocal: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885.00 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16000.0 ave 16000 max 16000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16000 Ave neighs/atom = 200.00000 Neighbor list builds = 0 Dangerous builds = 0 80 -283.197870896057 eV 2.55619034737693 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00