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 = 3.1599989 3.1599989 3.1599989 Created orthogonal box = (0 0 0) to (31.599989 31.599989 31.599989) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.599989 31.599989 31.599989) create_atoms CPU = 0.000 seconds Initial system volume: 31554.4637527174 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_670013535154_001#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 = 6.74 ghost atom cutoff = 6.74 binsize = 3.37, 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 -17724.262 -17724.262 -17800.01 -17800.01 293.15 293.15 31554.464 31554.464 2564.0771 2564.0771 1000 -17639.598 -17639.598 -17715.687 -17715.687 294.47153 294.47153 31783.396 31783.396 436.85324 436.85324 Loop time of 1.8209 on 1 procs for 1000 steps with 2000 atoms Performance: 47.449 ns/day, 0.506 hours/ns, 549.179 timesteps/s, 1.098 Matom-step/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7386 | 1.7386 | 1.7386 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 0.84 Output | 7.2887e-05 | 7.2887e-05 | 7.2887e-05 | 0.0 | 0.00 Modify | 0.061371 | 0.061371 | 0.061371 | 0.0 | 3.37 Other | | 0.005641 | | | 0.31 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 = 291.614832295166, Press = -13.062723040435 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 = 6.74 ghost atom cutoff = 6.74 binsize = 3.37, 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) = 3.755 | 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 1000 -17639.598 -17639.598 -17715.687 -17715.687 294.47153 294.47153 31783.396 31783.396 436.85324 436.85324 2000 -17643.211 -17643.211 -17718.636 -17718.636 291.90256 291.90256 31810.188 31810.188 -2976.2748 -2976.2748 Loop time of 2.06089 on 1 procs for 1000 steps with 2000 atoms Performance: 41.924 ns/day, 0.572 hours/ns, 485.227 timesteps/s, 970.455 katom-step/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9761 | 1.9761 | 1.9761 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019542 | 0.019542 | 0.019542 | 0.0 | 0.95 Output | 4.8261e-05 | 4.8261e-05 | 4.8261e-05 | 0.0 | 0.00 Modify | 0.059863 | 0.059863 | 0.059863 | 0.0 | 2.90 Other | | 0.005383 | | | 0.26 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: 128354 ave 128354 max 128354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128354 Ave neighs/atom = 64.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.193207093166, Press = -8.66963609273008 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 = 6.74 ghost atom cutoff = 6.74 binsize = 3.37, 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) = 3.755 | 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 2000 -17643.211 -17643.211 -17718.636 -17718.636 291.90256 291.90256 31810.188 31810.188 -2976.2748 -2976.2748 3000 -17649.789 -17649.789 -17725.05 -17725.05 291.26676 291.26676 31775.938 31775.938 -1243.3714 -1243.3714 Loop time of 2.01202 on 1 procs for 1000 steps with 2000 atoms Performance: 42.942 ns/day, 0.559 hours/ns, 497.013 timesteps/s, 994.027 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 | 1.9336 | 1.9336 | 1.9336 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014394 | 0.014394 | 0.014394 | 0.0 | 0.72 Output | 3.7641e-05 | 3.7641e-05 | 3.7641e-05 | 0.0 | 0.00 Modify | 0.058983 | 0.058983 | 0.058983 | 0.0 | 2.93 Other | | 0.00498 | | | 0.25 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: 128288 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144 Neighbor list builds = 0 Dangerous builds = 0 31769.6634507951 LAMMPS calculation completed 519893 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 = 6.74 ghost atom cutoff = 6.74 binsize = 3.37, 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 : 3000 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 3000 -17626.533 -17626.533 -17714.456 -17714.456 340.26787 340.26787 31792.6 31792.6 2.6383531 2.6383531 4000 -17630.042 -17630.042 -17714.978 -17714.978 328.71109 328.71109 31811.115 31811.115 -2103.9666 -2103.9666 Loop time of 1.99753 on 1 procs for 1000 steps with 2000 atoms Performance: 43.253 ns/day, 0.555 hours/ns, 500.619 timesteps/s, 1.001 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9196 | 1.9196 | 1.9196 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013883 | 0.013883 | 0.013883 | 0.0 | 0.70 Output | 2.3514e-05 | 2.3514e-05 | 2.3514e-05 | 0.0 | 0.00 Modify | 0.058913 | 0.058913 | 0.058913 | 0.0 | 2.95 Other | | 0.005064 | | | 0.25 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: 128402 ave 128402 max 128402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128402 Ave neighs/atom = 64.201 Neighbor list builds = 0 Dangerous builds = 0 31799.8984821111 LAMMPS calculation completed