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_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -40.441721 0.0000000) to (28.596615 40.441721 4.9780317) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0659486 5.5147801 4.9780317 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -40.441721 0.0000000) to (28.596615 40.441721 4.9780317) create_atoms CPU = 0.004 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0659486 5.5147801 4.9780317 Created 532 atoms using lattice units in orthogonal box = (0.0000000 -40.441721 0.0000000) to (28.596615 40.441721 4.9780317) create_atoms CPU = 0.003 seconds 532 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXCqBo68/Ni.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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 8 23 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 4 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_477692857359_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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 8 23 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) = 7.303 | 7.303 | 7.303 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4604.2533 0 -4604.2533 7119.8051 97 0 -4683.2149 0 -4683.2149 6593.0919 Loop time of 3.29932 on 1 procs for 97 steps with 1056 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4604.25329133686 -4683.21060857715 -4683.21487715565 Force two-norm initial, final = 26.671046 0.22147042 Force max component initial, final = 4.6421324 0.015318111 Final line search alpha, max atom move = 1.0000000 0.015318111 Iterations, force evaluations = 97 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.231 | 3.231 | 3.231 | 0.0 | 97.93 Neigh | 0.018658 | 0.018658 | 0.018658 | 0.0 | 0.57 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02362 | | | 0.72 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6399.00 ave 6399 max 6399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73636.0 ave 73636 max 73636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73636 Ave neighs/atom = 69.731061 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.303 | 7.303 | 7.303 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -4683.2149 0 -4683.2149 6593.0919 11514.151 100 0 -4683.3127 0 -4683.3127 -0.68005446 11556.794 Loop time of 0.115681 on 1 procs for 3 steps with 1056 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4683.21487715565 -4683.3113530171 -4683.31272302683 Force two-norm initial, final = 84.340914 0.39248170 Force max component initial, final = 63.186737 0.23875045 Final line search alpha, max atom move = 0.00019539674 4.6651060e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.112 | 0.112 | 0.112 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087773 | 0.00087773 | 0.00087773 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002803 | | | 2.42 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6424.00 ave 6424 max 6424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73776.0 ave 73776 max 73776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73776 Ave neighs/atom = 69.863636 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 8 23 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) = 6.935 | 6.935 | 6.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4683.3127 0 -4683.3127 -0.68005446 Loop time of 6.395e-06 on 1 procs for 0 steps with 1056 atoms 172.0% 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 | | 6.395e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6408.00 ave 6408 max 6408 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 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73736 Ave neighs/atom = 69.825758 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) = 6.935 | 6.935 | 6.935 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 -4683.3127 -4683.3127 28.656891 80.953325 4.9816544 -0.68005446 -0.68005446 2.2570786 -33.127774 28.830532 2.3146162 604.22756 Loop time of 7.026e-06 on 1 procs for 0 steps with 1056 atoms 256.2% 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 | | 7.026e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6408.00 ave 6408 max 6408 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 FullNghs: 147472.0 ave 147472 max 147472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147472 Ave neighs/atom = 139.65152 Neighbor list builds = 0 Dangerous builds = 0 1056 -4683.31272302683 eV 2.3146161884518 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03