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 = 2.8665046 2.8665046 2.8665046 Created orthogonal box = (0 0 0) to (28.665046 28.665046 28.665046) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.665046 28.665046 28.665046) 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: 23553.6342409031 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_140444321607_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 ghost atom cutoff = 6 binsize = 3, 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 -27701.817 -27701.817 -27767.229 -27767.229 253.15 253.15 23553.634 23553.634 2966.3059 2966.3059 1000 -27630.992 -27630.992 -27695.558 -27695.558 249.87568 249.87568 23728.682 23728.682 -2274.3056 -2274.3056 Loop time of 5.85497 on 1 procs for 1000 steps with 2000 atoms Performance: 14.757 ns/day, 1.626 hours/ns, 170.795 timesteps/s, 341.590 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 | 5.7601 | 5.7601 | 5.7601 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017638 | 0.017638 | 0.017638 | 0.0 | 0.30 Output | 0.00023081 | 0.00023081 | 0.00023081 | 0.0 | 0.00 Modify | 0.070439 | 0.070439 | 0.070439 | 0.0 | 1.20 Other | | 0.006534 | | | 0.11 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 = 249.366027384989, Press = -155.00581274376 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 ghost atom cutoff = 6 binsize = 3, 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 -27630.992 -27630.992 -27695.558 -27695.558 249.87568 249.87568 23728.682 23728.682 -2274.3056 -2274.3056 2000 -27635.68 -27635.68 -27701.998 -27701.998 256.6574 256.6574 23701.121 23701.121 65.929615 65.929615 Loop time of 6.39702 on 1 procs for 1000 steps with 2000 atoms Performance: 13.506 ns/day, 1.777 hours/ns, 156.323 timesteps/s, 312.646 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 | 6.2971 | 6.2971 | 6.2971 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017538 | 0.017538 | 0.017538 | 0.0 | 0.27 Output | 8.3427e-05 | 8.3427e-05 | 8.3427e-05 | 0.0 | 0.00 Modify | 0.075803 | 0.075803 | 0.075803 | 0.0 | 1.18 Other | | 0.006469 | | | 0.10 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: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.562720535546, Press = -5.24639736022234 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 ghost atom cutoff = 6 binsize = 3, 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 -27635.68 -27635.68 -27701.998 -27701.998 256.6574 256.6574 23701.121 23701.121 65.929615 65.929615 3000 -27633.311 -27633.311 -27700.407 -27700.407 259.67077 259.67077 23688.411 23688.411 827.30639 827.30639 Loop time of 5.61635 on 1 procs for 1000 steps with 2000 atoms Performance: 15.384 ns/day, 1.560 hours/ns, 178.051 timesteps/s, 356.103 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 | 5.5295 | 5.5295 | 5.5295 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 0.27 Output | 9.8104e-05 | 9.8104e-05 | 9.8104e-05 | 0.0 | 0.00 Modify | 0.066009 | 0.066009 | 0.066009 | 0.0 | 1.18 Other | | 0.005637 | | | 0.10 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 23697.7574689523 LAMMPS calculation completed Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions