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 Lattice spacing in x,y,z = 3.0399 3.0399 3.0399 Created orthogonal box = (0 0 0) to (30.399 30.399 30.399) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.399 30.399 30.399) create_atoms CPU = 0.000 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 28091.6905067229 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/MO_683890323730_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10533.917 -10533.917 -10620 -10620 333.15 333.15 28091.691 28091.691 3273.1054 3273.1054 1000 -10456.037 -10456.037 -10541.533 -10541.533 330.87901 330.87901 28154.024 28154.024 -775.8439 -775.8439 Loop time of 3.00502 on 1 procs for 1000 steps with 2000 atoms Performance: 28.752 ns/day, 0.835 hours/ns, 332.777 timesteps/s, 665.554 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9238 | 2.9238 | 2.9238 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015078 | 0.015078 | 0.015078 | 0.0 | 0.50 Output | 0.0001192 | 0.0001192 | 0.0001192 | 0.0 | 0.00 Modify | 0.060605 | 0.060605 | 0.060605 | 0.0 | 2.02 Other | | 0.005379 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.91577609212, Press = -98.253512068809 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10456.037 -10456.037 -10541.533 -10541.533 330.87901 330.87901 28154.024 28154.024 -775.8439 -775.8439 2000 -10451.29 -10451.29 -10538.839 -10538.839 338.82318 338.82318 28190.157 28190.157 -2752.1577 -2752.1577 Loop time of 3.22394 on 1 procs for 1000 steps with 2000 atoms Performance: 26.799 ns/day, 0.896 hours/ns, 310.179 timesteps/s, 620.358 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1433 | 3.1433 | 3.1433 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013198 | 0.013198 | 0.013198 | 0.0 | 0.41 Output | 3.0116e-05 | 3.0116e-05 | 3.0116e-05 | 0.0 | 0.00 Modify | 0.062319 | 0.062319 | 0.062319 | 0.0 | 1.93 Other | | 0.005141 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3579 ave 3579 max 3579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122796 ave 122796 max 122796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122796 Ave neighs/atom = 61.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.151082227639, Press = -13.4816706423017 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10451.29 -10451.29 -10538.839 -10538.839 338.82318 338.82318 28190.157 28190.157 -2752.1577 -2752.1577 3000 -10453.697 -10453.697 -10538.816 -10538.816 329.4195 329.4195 28166.766 28166.766 -1071.191 -1071.191 Loop time of 3.23141 on 1 procs for 1000 steps with 2000 atoms Performance: 26.738 ns/day, 0.898 hours/ns, 309.463 timesteps/s, 618.925 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1514 | 3.1514 | 3.1514 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013142 | 0.013142 | 0.013142 | 0.0 | 0.41 Output | 2.2292e-05 | 2.2292e-05 | 2.2292e-05 | 0.0 | 0.00 Modify | 0.061754 | 0.061754 | 0.061754 | 0.0 | 1.91 Other | | 0.005056 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122648 ave 122648 max 122648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122648 Ave neighs/atom = 61.324 Neighbor list builds = 0 Dangerous builds = 0 28153.8402603868 LAMMPS calculation completed Potential info: V potential Atomic number: 23 Potential info: V potential Atomic number: 23