LAMMPS (2 Aug 2023 - Update 1) 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 2 Aug 2023 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.2 35.2 35.2) create_atoms CPU = 0.001 seconds Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFpCsQ7/Ni.adp with DATE: 2011-06-20 Initial system volume: 43614.2072910155 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi: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 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 = 10 10 10 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43614.207 43614.207 3204.6238 3204.6238 1000 -17534.599 -17534.599 -17665.441 -17665.441 253.1228 253.1228 43840.619 43840.619 876.53534 876.53534 Loop time of 15.1209 on 1 procs for 1000 steps with 4000 atoms Performance: 5.714 ns/day, 4.200 hours/ns, 66.134 timesteps/s, 264.535 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.943 | 14.943 | 14.943 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031432 | 0.031432 | 0.031432 | 0.0 | 0.21 Output | 0.00011625 | 0.00011625 | 0.00011625 | 0.0 | 0.00 Modify | 0.13317 | 0.13317 | 0.13317 | 0.0 | 0.88 Other | | 0.01339 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280000 ave 280000 max 280000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280000 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.851772160569, Press = 46.3404970334322 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17534.599 -17534.599 -17665.441 -17665.441 253.1228 253.1228 43840.619 43840.619 876.53534 876.53534 2000 -17532.77 -17532.77 -17664.699 -17664.699 255.22453 255.22453 43825.275 43825.275 1545.5938 1545.5938 Loop time of 14.419 on 1 procs for 1000 steps with 4000 atoms Performance: 5.992 ns/day, 4.005 hours/ns, 69.353 timesteps/s, 277.412 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.246 | 14.246 | 14.246 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028756 | 0.028756 | 0.028756 | 0.0 | 0.20 Output | 5.83e-05 | 5.83e-05 | 5.83e-05 | 0.0 | 0.00 Modify | 0.13075 | 0.13075 | 0.13075 | 0.0 | 0.91 Other | | 0.01325 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8082 ave 8082 max 8082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278795 ave 278795 max 278795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278795 Ave neighs/atom = 69.69875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.428118399139, Press = 6.66440748080751 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17532.77 -17532.77 -17664.699 -17664.699 255.22453 255.22453 43825.275 43825.275 1545.5938 1545.5938 3000 -17543.199 -17543.199 -17673.693 -17673.693 252.45068 252.45068 43796.321 43796.321 2424.3464 2424.3464 Loop time of 14.3992 on 1 procs for 1000 steps with 4000 atoms Performance: 6.000 ns/day, 4.000 hours/ns, 69.448 timesteps/s, 277.793 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.23 | 14.23 | 14.23 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028137 | 0.028137 | 0.028137 | 0.0 | 0.20 Output | 0.00013099 | 0.00013099 | 0.00013099 | 0.0 | 0.00 Modify | 0.12833 | 0.12833 | 0.12833 | 0.0 | 0.89 Other | | 0.01214 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8099 ave 8099 max 8099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278866 ave 278866 max 278866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278866 Ave neighs/atom = 69.7165 Neighbor list builds = 0 Dangerous builds = 0 43862.8494615546 LAMMPS calculation completed