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_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 5.4311412 5.4311412 5.4311412 Created orthogonal box = (0 0 0) to (54.311412 54.311412 54.311412) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.311412 54.311412 54.311412) create_atoms CPU = 0.001 seconds Reading meam/spline potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXaEq61m/Si_2.meam.spline with DATE: 2012-02-01 Initial system volume: 160203.975152292 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_662785656123_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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 16 16 16 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 10.43 | 10.43 | 10.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36700.598 -36700.598 -37045.059 -37045.059 333.15 333.15 160203.98 160203.98 2296.6 2296.6 1000 -36325.992 -36325.992 -36669.665 -36669.665 332.38837 332.38837 159076.1 159076.1 -347.03896 -347.03896 Loop time of 91.6851 on 1 procs for 1000 steps with 8000 atoms Performance: 0.942 ns/day, 25.468 hours/ns, 10.907 timesteps/s, 87.255 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.371 | 91.371 | 91.371 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039466 | 0.039466 | 0.039466 | 0.0 | 0.04 Output | 0.00011964 | 0.00011964 | 0.00011964 | 0.0 | 0.00 Modify | 0.2519 | 0.2519 | 0.2519 | 0.0 | 0.27 Other | | 0.023 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.355858535427, Press = -17.3638444294745 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36325.992 -36325.992 -36669.665 -36669.665 332.38837 332.38837 159076.1 159076.1 -347.03896 -347.03896 2000 -36338.445 -36338.445 -36681.432 -36681.432 331.72408 331.72408 158955.54 158955.54 826.61783 826.61783 Loop time of 93.8976 on 1 procs for 1000 steps with 8000 atoms Performance: 0.920 ns/day, 26.083 hours/ns, 10.650 timesteps/s, 85.199 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 | 93.614 | 93.614 | 93.614 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031047 | 0.031047 | 0.031047 | 0.0 | 0.03 Output | 8.0231e-05 | 8.0231e-05 | 8.0231e-05 | 0.0 | 0.00 Modify | 0.23311 | 0.23311 | 0.23311 | 0.0 | 0.25 Other | | 0.01889 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341562 ave 341562 max 341562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 683124 ave 683124 max 683124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683124 Ave neighs/atom = 85.3905 Neighbor list builds = 0 Dangerous builds = 0 159105.380247486 LAMMPS calculation completed