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 = 2.8700001 2.8700001 2.8700001 Created orthogonal box = (0 0 0) to (28.700001 28.700001 28.700001) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.700001 28.700001 28.700001) create_atoms CPU = 0.000 seconds Initial system volume: 23639.9049589205 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_024705128470_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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, 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 -8473.9169 -8473.9169 -8559.9999 -8559.9999 333.15 333.15 23639.905 23639.905 3889.4533 3889.4533 1000 -8382.1065 -8382.1065 -8468.1916 -8468.1916 333.15829 333.15829 23949.636 23949.636 443.98944 443.98944 Loop time of 2.30383 on 1 procs for 1000 steps with 2000 atoms Performance: 37.503 ns/day, 0.640 hours/ns, 434.060 timesteps/s, 868.121 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 | 2.2069 | 2.2069 | 2.2069 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01831 | 0.01831 | 0.01831 | 0.0 | 0.79 Output | 9.6852e-05 | 9.6852e-05 | 9.6852e-05 | 0.0 | 0.00 Modify | 0.072144 | 0.072144 | 0.072144 | 0.0 | 3.13 Other | | 0.006341 | | | 0.28 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 = 331.420662482488, Press = -131.065215703789 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, 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 -8382.1065 -8382.1065 -8468.1916 -8468.1916 333.15829 333.15829 23949.636 23949.636 443.98944 443.98944 2000 -8386.152 -8386.152 -8472.4251 -8472.4251 333.88569 333.88569 23955.995 23955.995 -793.95101 -793.95101 Loop time of 2.64521 on 1 procs for 1000 steps with 2000 atoms Performance: 32.663 ns/day, 0.735 hours/ns, 378.041 timesteps/s, 756.083 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 | 2.5477 | 2.5477 | 2.5477 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017424 | 0.017424 | 0.017424 | 0.0 | 0.66 Output | 8.1613e-05 | 8.1613e-05 | 8.1613e-05 | 0.0 | 0.00 Modify | 0.073566 | 0.073566 | 0.073566 | 0.0 | 2.78 Other | | 0.00648 | | | 0.24 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: 133620 ave 133620 max 133620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133620 Ave neighs/atom = 66.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165749558197, Press = -10.8472684715646 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, 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 -8386.152 -8386.152 -8472.4251 -8472.4251 333.88569 333.88569 23955.995 23955.995 -793.95101 -793.95101 3000 -8380.776 -8380.776 -8466.9603 -8466.9603 333.54225 333.54225 23958.244 23958.244 170.61737 170.61737 Loop time of 2.19619 on 1 procs for 1000 steps with 2000 atoms Performance: 39.341 ns/day, 0.610 hours/ns, 455.334 timesteps/s, 910.668 katom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1145 | 2.1145 | 2.1145 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014487 | 0.014487 | 0.014487 | 0.0 | 0.66 Output | 0.00011333 | 0.00011333 | 0.00011333 | 0.0 | 0.01 Modify | 0.061088 | 0.061088 | 0.061088 | 0.0 | 2.78 Other | | 0.006044 | | | 0.28 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: 132712 ave 132712 max 132712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132712 Ave neighs/atom = 66.356 Neighbor list builds = 0 Dangerous builds = 0 23948.4537526357 LAMMPS calculation completed