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 = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0 0 0) to (28.553246 28.553246 28.553246) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553246 28.553246 28.553246) create_atoms CPU = 0.000 seconds Initial system volume: 23279.1153807964 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_737567242631_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 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8169.1229 -8169.1229 -8244.8702 -8244.8702 293.15 293.15 23279.115 23279.115 3475.5083 3475.5083 1000 -8095.661 -8095.661 -8169.1921 -8169.1921 284.57275 284.57275 23370.631 23370.631 -1355.1553 -1355.1553 Loop time of 3.73537 on 1 procs for 1000 steps with 2000 atoms Performance: 23.130 ns/day, 1.038 hours/ns, 267.711 timesteps/s, 535.423 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6473 | 3.6473 | 3.6473 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019798 | 0.019798 | 0.019798 | 0.0 | 0.53 Output | 7.0432e-05 | 7.0432e-05 | 7.0432e-05 | 0.0 | 0.00 Modify | 0.061933 | 0.061933 | 0.061933 | 0.0 | 1.66 Other | | 0.006277 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.61408654814, Press = 5.17799808076597 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8095.661 -8095.661 -8169.1921 -8169.1921 284.57275 284.57275 23370.631 23370.631 -1355.1553 -1355.1553 2000 -8088.2333 -8088.2333 -8164.1759 -8164.1759 293.90554 293.90554 23359.613 23359.613 438.23253 438.23253 Loop time of 4.32595 on 1 procs for 1000 steps with 2000 atoms Performance: 19.973 ns/day, 1.202 hours/ns, 231.163 timesteps/s, 462.326 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 | 4.2415 | 4.2415 | 4.2415 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018443 | 0.018443 | 0.018443 | 0.0 | 0.43 Output | 4.2429e-05 | 4.2429e-05 | 4.2429e-05 | 0.0 | 0.00 Modify | 0.060121 | 0.060121 | 0.060121 | 0.0 | 1.39 Other | | 0.005861 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 278242 ave 278242 max 278242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278242 Ave neighs/atom = 139.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8047324218, Press = 12.5446921222995 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8088.2333 -8088.2333 -8164.1759 -8164.1759 293.90554 293.90554 23359.613 23359.613 438.23253 438.23253 3000 -8086.3888 -8086.3888 -8160.9619 -8160.9619 288.60552 288.60552 23323.706 23323.706 2236.0507 2236.0507 Loop time of 4.36921 on 1 procs for 1000 steps with 2000 atoms Performance: 19.775 ns/day, 1.214 hours/ns, 228.874 timesteps/s, 457.748 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 | 4.2857 | 4.2857 | 4.2857 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 0.42 Output | 3.4836e-05 | 3.4836e-05 | 3.4836e-05 | 0.0 | 0.00 Modify | 0.05927 | 0.05927 | 0.05927 | 0.0 | 1.36 Other | | 0.005776 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 278056 ave 278056 max 278056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278056 Ave neighs/atom = 139.028 Neighbor list builds = 0 Dangerous builds = 0 23361.9875607849 LAMMPS calculation completed ted