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 = 3.3023439 3.3023439 3.3023439 Created orthogonal box = (0 0 0) to (33.023439 33.023439 33.023439) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.023439 33.023439 33.023439) create_atoms CPU = 0.000 seconds Initial system volume: 36013.6300215875 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_893505888031_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 = 7 ghost atom cutoff = 7 binsize = 3.5, 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 -16118.153 -16118.153 -16183.565 -16183.565 253.15 253.15 36013.63 36013.63 1940.033 1940.033 1000 -16050.631 -16050.631 -16113.486 -16113.486 243.2537 243.2537 36125.835 36125.835 1520.3546 1520.3546 Loop time of 95.2972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.471 hours/ns, 10.493 timesteps/s, 20.987 katom-step/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.189 | 95.189 | 95.189 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017399 | 0.017399 | 0.017399 | 0.0 | 0.02 Output | 8.3717e-05 | 8.3717e-05 | 8.3717e-05 | 0.0 | 0.00 Modify | 0.083204 | 0.083204 | 0.083204 | 0.0 | 0.09 Other | | 0.007083 | | | 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: 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 = 252.336078247463, Press = -47.5528817892652 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 ghost atom cutoff = 7 binsize = 3.5, 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 -16050.631 -16050.631 -16113.486 -16113.486 243.2537 243.2537 36125.835 36125.835 1520.3546 1520.3546 2000 -16044.52 -16044.52 -16110.565 -16110.565 255.60228 255.60228 36163.929 36163.929 154.1093 154.1093 Loop time of 102.731 on 1 procs for 1000 steps with 2000 atoms Performance: 0.841 ns/day, 28.536 hours/ns, 9.734 timesteps/s, 19.468 katom-step/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.62 | 102.62 | 102.62 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018316 | 0.018316 | 0.018316 | 0.0 | 0.02 Output | 5.8079e-05 | 5.8079e-05 | 5.8079e-05 | 0.0 | 0.00 Modify | 0.090165 | 0.090165 | 0.090165 | 0.0 | 0.09 Other | | 0.007537 | | | 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: 129046 ave 129046 max 129046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129046 Ave neighs/atom = 64.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.060327223141, Press = -7.63515300645851 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 ghost atom cutoff = 7 binsize = 3.5, 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 -16044.52 -16044.52 -16110.565 -16110.565 255.60228 255.60228 36163.929 36163.929 154.1093 154.1093 3000 -16049.992 -16049.992 -16114.959 -16114.959 251.43152 251.43152 36203.638 36203.638 -2433.2439 -2433.2439 Loop time of 101.764 on 1 procs for 1000 steps with 2000 atoms Performance: 0.849 ns/day, 28.268 hours/ns, 9.827 timesteps/s, 19.653 katom-step/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.67 | 101.67 | 101.67 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017486 | 0.017486 | 0.017486 | 0.0 | 0.02 Output | 5.861e-05 | 5.861e-05 | 5.861e-05 | 0.0 | 0.00 Modify | 0.068343 | 0.068343 | 0.068343 | 0.0 | 0.07 Other | | 0.006585 | | | 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: 128834 ave 128834 max 128834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128834 Ave neighs/atom = 64.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.86850984099, Press = -6.91661374775942 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 ghost atom cutoff = 7 binsize = 3.5, 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 -16049.992 -16049.992 -16114.959 -16114.959 251.43152 251.43152 36203.638 36203.638 -2433.2439 -2433.2439 4000 -16052.821 -16052.821 -16117.591 -16117.591 250.66839 250.66839 36211.62 36211.62 -2907.1238 -2907.1238 Loop time of 101.965 on 1 procs for 1000 steps with 2000 atoms Performance: 0.847 ns/day, 28.324 hours/ns, 9.807 timesteps/s, 19.615 katom-step/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.86 | 101.86 | 101.86 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 0.02 Output | 6.0834e-05 | 6.0834e-05 | 6.0834e-05 | 0.0 | 0.00 Modify | 0.078447 | 0.078447 | 0.078447 | 0.0 | 0.08 Other | | 0.005876 | | | 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: 128696 ave 128696 max 128696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128696 Ave neighs/atom = 64.348 Neighbor list builds = 0 Dangerous builds = 0 36157.2344415047 LAMMPS calculation completed