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 = 3.1647203 3.1647203 3.1647203 Created orthogonal box = (0 0 0) to (31.647203 31.647203 31.647203) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.647203 31.647203 31.647203) create_atoms CPU = 0.000 seconds Initial system volume: 31696.1132153923 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_943864507178_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 = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17253.593 -17253.593 -17319.004 -17319.004 253.15 253.15 31696.113 31696.113 2204.2931 2204.2931 1000 -17189.351 -17189.351 -17255.933 -17255.933 257.67921 257.67921 31775.133 31775.133 1496.0144 1496.0144 Loop time of 41.469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.083 ns/day, 11.519 hours/ns, 24.114 timesteps/s, 48.229 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.379 | 41.379 | 41.379 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016245 | 0.016245 | 0.016245 | 0.0 | 0.04 Output | 6.8659e-05 | 6.8659e-05 | 6.8659e-05 | 0.0 | 0.00 Modify | 0.066085 | 0.066085 | 0.066085 | 0.0 | 0.16 Other | | 0.007431 | | | 0.02 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.875358590544, Press = 85.8997924021912 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 = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17189.351 -17189.351 -17255.933 -17255.933 257.67921 257.67921 31775.133 31775.133 1496.0144 1496.0144 2000 -17186.588 -17186.588 -17253.517 -17253.517 259.02097 259.02097 31776.459 31776.459 1683.6353 1683.6353 Loop time of 43.4894 on 1 procs for 1000 steps with 2000 atoms Performance: 1.987 ns/day, 12.080 hours/ns, 22.994 timesteps/s, 45.988 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 | 43.398 | 43.398 | 43.398 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 0.04 Output | 7.3788e-05 | 7.3788e-05 | 7.3788e-05 | 0.0 | 0.00 Modify | 0.067091 | 0.067091 | 0.067091 | 0.0 | 0.15 Other | | 0.008188 | | | 0.02 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929985870853, Press = 8.51715489198251 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 = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17186.588 -17186.588 -17253.517 -17253.517 259.02097 259.02097 31776.459 31776.459 1683.6353 1683.6353 3000 -17187.659 -17187.659 -17252.901 -17252.901 252.49321 252.49321 31786.026 31786.026 589.22827 589.22827 Loop time of 43.1058 on 1 procs for 1000 steps with 2000 atoms Performance: 2.004 ns/day, 11.974 hours/ns, 23.199 timesteps/s, 46.398 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 | 43.02 | 43.02 | 43.02 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015644 | 0.015644 | 0.015644 | 0.0 | 0.04 Output | 6.1245e-05 | 6.1245e-05 | 6.1245e-05 | 0.0 | 0.00 Modify | 0.063146 | 0.063146 | 0.063146 | 0.0 | 0.15 Other | | 0.006948 | | | 0.02 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 31793.1732624782 LAMMPS calculation completed 7.44912939482789 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 = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17140.754 -17140.754 -17228.353 -17228.353 339.01629 339.01629 31864.924 31864.924 -3450.8533 -3450.8533 4000 -17135.116 -17135.116 -17220.26 -17220.26 329.51612 329.51612 31858.352 31858.352 -1940.046 -1940.046 Loop time of 43.7434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.975 ns/day, 12.151 hours/ns, 22.861 timesteps/s, 45.721 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 | 43.663 | 43.663 | 43.663 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014777 | 0.014777 | 0.014777 | 0.0 | 0.03 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.060463 | 0.060463 | 0.060463 | 0.0 | 0.14 Other | | 0.005394 | | | 0.01 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 31825.3784403674 LAMMPS calculation completed