LAMMPS (8 Apr 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.0499990 4.0499990 4.0499990 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499990 40.499990 40.499990) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66430.0760923112 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: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_093637366498_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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.129 -13278.129 -13440 -13440 313.15 313.15 66430.076 66430.076 2602.7061 2602.7061 1000 -13102.77 -13102.77 -13274.126 -13274.126 331.49868 331.49868 67631.572 67631.572 313.17392 313.17392 Loop time of 113.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.499 hours/ns, 8.819 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.19 | 113.19 | 113.19 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035412 | 0.035412 | 0.035412 | 0.0 | 0.03 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.13 Other | | 0.01798 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13102.77 -13102.77 -13274.126 -13274.126 331.49868 331.49868 67631.572 67631.572 313.17392 313.17392 2000 -13117.504 -13117.504 -13279.45 -13279.45 313.29592 313.29592 67649.125 67649.125 -475.28093 -475.28093 Loop time of 115.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.157 hours/ns, 8.638 timesteps/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 | 115.57 | 115.57 | 115.57 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034367 | 0.034367 | 0.034367 | 0.0 | 0.03 Output | 5.57e-05 | 5.57e-05 | 5.57e-05 | 0.0 | 0.00 Modify | 0.14668 | 0.14668 | 0.14668 | 0.0 | 0.13 Other | | 0.01776 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5927.00 ave 5927 max 5927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538580.0 ave 538580 max 538580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538580 Ave neighs/atom = 134.64500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13117.504 -13117.504 -13279.45 -13279.45 313.29592 313.29592 67649.125 67649.125 -475.28093 -475.28093 3000 -13111.123 -13111.123 -13271.405 -13271.405 310.07757 310.07757 67671.765 67671.765 -238.47275 -238.47275 Loop time of 116.274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.298 hours/ns, 8.600 timesteps/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 | 116.07 | 116.07 | 116.07 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034957 | 0.034957 | 0.034957 | 0.0 | 0.03 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.14704 | 0.14704 | 0.14704 | 0.0 | 0.13 Other | | 0.01761 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6000.00 ave 6000 max 6000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538544.0 ave 538544 max 538544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538544 Ave neighs/atom = 134.63600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13111.123 -13111.123 -13271.405 -13271.405 310.07757 310.07757 67671.765 67671.765 -238.47275 -238.47275 4000 -13111.857 -13111.857 -13279.233 -13279.233 323.80032 323.80032 67677.188 67677.188 -677.56305 -677.56305 Loop time of 117.019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.505 hours/ns, 8.546 timesteps/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 | 116.82 | 116.82 | 116.82 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034686 | 0.034686 | 0.034686 | 0.0 | 0.03 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.13 Other | | 0.01781 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948.00 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538578.0 ave 538578 max 538578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538578 Ave neighs/atom = 134.64450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13111.857 -13111.857 -13279.233 -13279.233 323.80032 323.80032 67677.188 67677.188 -677.56305 -677.56305 5000 -13113.919 -13113.919 -13272.554 -13272.554 306.89082 306.89082 67611.408 67611.408 410.01963 410.01963 Loop time of 116.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.383 hours/ns, 8.578 timesteps/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 | 116.38 | 116.38 | 116.38 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034877 | 0.034877 | 0.034877 | 0.0 | 0.03 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.1479 | 0.1479 | 0.1479 | 0.0 | 0.13 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5974.00 ave 5974 max 5974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538492.0 ave 538492 max 538492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538492 Ave neighs/atom = 134.62300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.248278421005, Press = 368.169691796572 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13113.919 -13113.919 -13272.554 -13272.554 306.89082 306.89082 67611.408 67611.408 410.01963 410.01963 6000 -13110.71 -13110.71 -13272.018 -13272.018 312.06199 312.06199 67583.018 67583.018 806.36198 806.36198 Loop time of 115.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.073 hours/ns, 8.661 timesteps/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 | 115.26 | 115.26 | 115.26 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03452 | 0.03452 | 0.03452 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15229 | 0.15229 | 0.15229 | 0.0 | 0.13 Other | | 0.01765 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5973.00 ave 5973 max 5973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538608.0 ave 538608 max 538608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538608 Ave neighs/atom = 134.65200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.784765133022, Press = 32.5891517252751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13110.71 -13110.71 -13272.018 -13272.018 312.06199 312.06199 67583.018 67583.018 806.36198 806.36198 7000 -13115.108 -13115.108 -13274.115 -13274.115 307.60896 307.60896 67502.501 67502.501 1599.1581 1599.1581 Loop time of 113.732 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.592 hours/ns, 8.793 timesteps/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 | 113.53 | 113.53 | 113.53 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03438 | 0.03438 | 0.03438 | 0.0 | 0.03 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.13 Other | | 0.01753 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5984.00 ave 5984 max 5984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538736.0 ave 538736 max 538736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538736 Ave neighs/atom = 134.68400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113222185294, Press = -2.03564570185374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13115.108 -13115.108 -13274.115 -13274.115 307.60896 307.60896 67502.501 67502.501 1599.1581 1599.1581 8000 -13108.435 -13108.435 -13272.591 -13272.591 317.57104 317.57104 67671.509 67671.509 -271.319 -271.319 Loop time of 114.555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.821 hours/ns, 8.729 timesteps/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 | 114.35 | 114.35 | 114.35 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034475 | 0.034475 | 0.034475 | 0.0 | 0.03 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15057 | 0.15057 | 0.15057 | 0.0 | 0.13 Other | | 0.01762 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020.00 ave 6020 max 6020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538804.0 ave 538804 max 538804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538804 Ave neighs/atom = 134.70100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.159980705281, Press = -8.24404281883001 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13108.435 -13108.435 -13272.591 -13272.591 317.57104 317.57104 67671.509 67671.509 -271.319 -271.319 9000 -13115.473 -13115.473 -13275.798 -13275.798 310.15834 310.15834 67680.297 67680.297 -577.08063 -577.08063 Loop time of 112.989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.386 hours/ns, 8.850 timesteps/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 | 112.79 | 112.79 | 112.79 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033982 | 0.033982 | 0.033982 | 0.0 | 0.03 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.13 Other | | 0.01744 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940.00 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538592.0 ave 538592 max 538592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Totalf neighbors = 538916 Ave neighs/atom = 134.72900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.198988276236, Press = 2.66977610527458 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13177.273 -13177.273 -13307.737 -13307.737 252.39281 252.39281 67485.641 67485.641 -1046.2144 -1046.2144 10000 -13175.042 -13175.042 -13309.23 -13309.23 259.59539 259.59539 67403.278 67403.278 -134.60224 -134.60224 Loop time of 114.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.886 hours/ns, 8.712 timesteps/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 | 114.59 | 114.59 | 114.59 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034236 | 0.034236 | 0.034236 | 0.0 | 0.03 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.13 Other | | 0.01766 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5941.00 ave 5941 max 5941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538534.0 ave 538534 max 538534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538534 Ave neighs/atom = 134.63350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.560875826751, Press = -4.9853883976619 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13175.042 -13175.042 -13309.23 -13309.23 259.59539 259.59539 67403.278 67403.278 -134.60224 -134.60224 11000 -13175.697 -13175.697 -13308.366 -13308.366 256.65771 256.65771 67373.649 67373.649 287.02954 287.02954 Loop time of 115.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.069 hours/ns, 8.662 timesteps/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 | 115.24 | 115.24 | 115.24 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034615 | 0.034615 | 0.034615 | 0.0 | 0.03 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.13 Other | | 0.01774 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5967.00 ave 5967 max 5967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538688.0 ave 538688 max 538688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538688 Ave neighs/atom = 134.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.51079510972, Press = 0.906537415369672 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13175.697 -13175.697 -13308.366 -13308.366 256.65771 256.65771 67373.649 67373.649 287.02954 287.02954 12000 -13179.194 -13179.194 -13305.909 -13305.909 245.1378 245.1378 67409.625 67409.625 -103.52225 -103.52225 Loop time of 116.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.290 hours/ns, 8.603 timesteps/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 | 116.04 | 116.04 | 116.04 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03475 | 0.03475 | 0.03475 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.13 Other | | 0.01779 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5960.00 ave 5960 max 5960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538680.0 ave 538680 max 538680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538680 Ave neighs/atom = 134.67000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.509532878929, Press = 0.452376224868587 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13179.194 -13179.194 -13305.909 -13305.909 245.1378 245.1378 67409.625 67409.625 -103.52225 -103.52225 13000 -13175.011 -13175.011 -13308.373 -13308.373 257.99788 257.99788 67399.691 67399.691 -46.848654 -46.848654 Loop time of 114.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.700 hours/ns, 8.763 timesteps/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 | 113.92 | 113.92 | 113.92 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034639 | 0.034639 | 0.034639 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.13 Other | | 0.01778 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5989.00 ave 5989 max 5989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538792.0 ave 538792 max 538792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538792 Ave neighs/atom = 134.69800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.329310511824, Press = -1.58550516099933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13175.011 -13175.011 -13308.373 -13308.373 257.99788 257.99788 67399.691 67399.691 -46.848654 -46.848654 14000 -13178.674 -13178.674 -13309.332 -13309.332 252.76561 252.76561 67375.566 67375.566 124.00651 124.00651 Loop time of 114.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.816 hours/ns, 8.731 timesteps/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 | 114.33 | 114.33 | 114.33 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034311 | 0.034311 | 0.034311 | 0.0 | 0.03 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.13 Other | | 0.01766 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939.00 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538726.0 ave 538726 max 538726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538726 Ave neighs/atom = 134.68150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157047172198, Press = 0.619283124831999 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13178.674 -13178.674 -13309.332 -13309.332 252.76561 252.76561 67375.566 67375.566 124.00651 124.00651 15000 -13176.391 -13176.391 -13306.028 -13306.028 250.79245 250.79245 67419.292 67419.292 -154.29939 -154.29939 Loop time of 114.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.801 hours/ns, 8.735 timesteps/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 | 114.28 | 114.28 | 114.28 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034427 | 0.034427 | 0.034427 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.13 Other | | 0.01767 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5957.00 ave 5957 max 5957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538608.0 ave 538608 max 538608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538608 Ave neighs/atom = 134.65200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.135406079565, Press = -1.06852924785369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13176.391 -13176.391 -13306.028 -13306.028 250.79245 250.79245 67419.292 67419.292 -154.29939 -154.29939 16000 -13178.624 -13178.624 -13308.601 -13308.601 251.44974 251.44974 67379.15 67379.15 192.31399 192.31399 Loop time of 115.158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 31.988 hours/ns, 8.684 timesteps/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 | 114.95 | 114.95 | 114.95 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034764 | 0.034764 | 0.034764 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.13 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5985.00 ave 5985 max 5985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538688.0 ave 538688 max 538688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538688 Ave neighs/atom = 134.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166608142099, Press = -0.916188520224753 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13178.624 -13178.624 -13308.601 -13308.601 251.44974 251.44974 67379.15 67379.15 192.31399 192.31399 17000 -13172.251 -13133.844 -13286.672 -13286.672 295.65608 295.65608 67557.959 67557.959 -100.13247 -100.13247 Loop time of 113.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.540 hours/ns, 8.807 timesteps/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 | 113.34 | 113.34 | 113.34 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034597 | 0.034597 | 0.034597 | 0.0 | 0.03 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.13 Other | | 0.01718 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5973.00 ave 5973 max 5973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538726.0 ave 538726 max 538726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538726 Ave neighs/atom = 134.68150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859363132512, Press = -1.76515924733384 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13133.844 -13133.844 -13286.672 -13286.672 295.65608 295.65608 67557.959 67557.959 -100.13247 -100.13247 18000 -13136.476 -13136.476 -13286.694 -13286.694 290.60704 290.60704 67562.324 67562.324 -153.38416 -153.38416 Loop time of 112.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.362 hours/ns, 8.857 timesteps/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 | 112.7 | 112.7 | 112.7 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034595 | 0.034595 | 0.034595 | 0.0 | 0.03 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.15036 | 0.15036 | 0.15036 | 0.0 | 0.13 Other | | 0.0174 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6000.00 ave 6000 max 6000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538684.0 ave 538684 max 538684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538684 Ave neighs/atom = 134.67100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868427119295, Press = -1.17245297058955 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13136.476 -13136.476 -13286.694 -13286.694 290.60704 290.60704 67562.324 67562.324 -153.38416 -153.38416 19000 -13137.111 -13137.111 -13287.634 -13287.634 291.19855 291.19855 67576.131 67576.131 -397.80011 -397.80011 Loop time of 110.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.822 hours/ns, 9.012 timesteps/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 | 110.76 | 110.76 | 110.76 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034151 | 0.034151 | 0.034151 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.14734 | 0.14734 | 0.14734 | 0.0 | 0.13 Other | | 0.01692 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5969.00 ave 5969 max 5969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538666.0 ave 538666 max 538666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538666 Ave neighs/atom = 134.66650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833803038682, Press = -1.94657775817579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13137.111 -13137.111 -13287.634 -13287.634 291.19855 291.19855 67576.131 67576.131 -397.80011 -397.80011 20000 -13130.995 -13130.995 -13283.718 -13283.718 295.45359 295.45359 67651.37 67651.37 -1065.5159 -1065.5159 Loop time of 106.467 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.574 hours/ns, 9.393 timesteps/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 | 106.27 | 106.27 | 106.27 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033252 | 0.033252 | 0.033252 | 0.0 | 0.03 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.14279 | 0.14279 | 0.14279 | 0.0 | 0.13 Other | | 0.0166 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6008.00 ave 6008 max 6008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538618.0 ave 538618 max 538618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538618 Ave neighs/atom = 134.65450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740880657493, Press = -1.89280753435687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/e = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13109.384 -13109.384 -13272.052 -13272.052 314.69334 314.69334 67651.01 67651.01 -5.6794633 -5.6794633 21000 -13111.913 -13111.913 -13273.538 -13273.538 312.67342 312.67342 67670.289 67670.289 -311.1313 -311.1313 Loop time of 113.195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.443 hours/ns, 8.834 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113 | 113 | 113 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03418 | 0.03418 | 0.03418 | 0.0 | 0.03 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.13 Other | | 0.01731 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5967.00 ave 5967 max 5967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538612.0 ave 538612 max 538612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538612 Ave neighs/atom = 134.65300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.684032622553, Press = 1.00115443516167 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13111.913 -13111.913 -13273.538 -13273.538 312.67342 312.67342 67670.289 67670.289 -311.1313 -311.1313 22000 -13109.938 -13109.938 -13272.645 -13272.645 314.7661 314.7661 67651.645 67651.645 -2.1443471 -2.1443471 Loop time of 115.189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 31.997 hours/ns, 8.681 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.99 | 114.99 | 114.99 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033742 | 0.033742 | 0.033742 | 0.0 | 0.03 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.13 Other | | 0.01727 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5966.00 ave 5966 max 5966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538468.0 ave 538468 max 538468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538468 Ave neighs/atom = 134.61700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867029718927, Press = 1.78655282164289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13109.938 -13109.938 -13272.645 -13272.645 314.7661 314.7661 67651.645 67651.645 -2.1443471 -2.1443471 23000 -13112.251 -13112.251 -13276.174 -13276.174 317.11947 317.11947 67571.219 67571.219 663.12867 663.12867 Loop time of 105.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.324 hours/ns, 9.473 timesteps/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 | 105.37 | 105.37 | 105.37 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032607 | 0.032607 | 0.032607 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.14261 | 0.14261 | 0.14261 | 0.0 | 0.14 Other | | 0.01666 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6007.00 ave 6007 max 6007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538540.0 ave 538540 max 538540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538540 Ave neighs/atom = 134.63500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878888944435, Press = 2.75148612347525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13112.251 -13112.251 -13276.174 -13276.174 317.11947 317.11947 67571.219 67571.219 663.12867 663.12867 24000 -13110.226 -13110.226 -13274.936 -13274.936 318.64344 318.64344 67521.798 67521.798 1356.4094 1356.4094 Loop time of 106.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.687 hours/ns, 9.357 timesteps/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 | 106.68 | 106.68 | 106.68 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032642 | 0.032642 | 0.032642 | 0.0 | 0.03 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.14313 | 0.14313 | 0.14313 | 0.0 | 0.13 Other | | 0.01676 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5978.00 ave 5978 max 5978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538682.0 ave 538682 max 538682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538682 Ave neighs/atom = 134.67050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.865696454724, Press = 0.524159958098164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13110.226 -13110.226 -13274.936 -13274.936 318.64344 318.64344 67521.798 67521.798 1356.4094 1356.4094 25000 -13114.126 -13114.126 -13276.847 -13276.847 314.79547 314.79547 67606.238 67606.238 203.3466 203.3466 Loop time of 105.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.256 hours/ns, 9.495 timesteps/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 | 105.13 | 105.13 | 105.13 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032586 | 0.032586 | 0.032586 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.14205 | 0.14205 | 0.14205 | 0.0 | 0.13 Other | | 0.0167 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6028.00 ave 6028 max 6028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538824.0 ave 538824 max 538824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538824 Ave neighs/atom = 134.70600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.822924010289, Press = -0.545242444914504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13114.126 -13114.126 -13276.847 -13276.847 314.79547 314.79547 67606.238 67606.238 203.3466 203.3466 26000 -13111.373 -13111.373 -13271.057 -13271.057 308.92036 308.92036 67678.029 67678.029 -308.24038 -308.24038 Loop time of 101.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.125 hours/ns, 9.876 timesteps/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 | 101.07 | 101.07 | 101.07 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031333 | 0.031333 | 0.031333 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.13801 | 0.13801 | 0.13801 | 0.0 | 0.14 Other | | 0.01598 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5975.00 ave 5975 max 5975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538514.0 ave 538514 max 538514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538514 Ave neighs/atom = 134.62850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.742815792658, Press = 0.0391471457897771 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13111.373 -13111.373 -13271.057 -13271.057 308.92036 308.92036 67678.029 67678.029 -308.24038 -308.24038 27000 -13115.408 -13115.408 -13275.294 -13275.294 309.30997 309.30997 67660.292 67660.292 -369.38469 -369.38469 Loop time of 102.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.846 ns/day, 28.369 hours/ns, 9.792 timesteps/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 | 101.94 | 101.94 | 101.94 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03145 | 0.03145 | 0.03145 | 0.0 | 0.03 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.13871 | 0.13871 | 0.13871 | 0.0 | 0.14 Other | | 0.01613 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5942.00 ave 5942 max 5942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538556.0 ave 538556 max 538556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538556 Ave neighs/atom = 134.63900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.737219180231, Press = 1.13195002731551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13115.408 -13115.408 -13275.294 -13275.294 309.30997 309.30997 67660.292 67660.292 -369.38469 -369.38469 28000 -13108.131 -13108.131 -13271.231 -13271.231 315.5285 315.5285 67653.391 67653.391 43.218171 43.218171 Loop time of 101.861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.295 hours/ns, 9.817 timesteps/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 | 101.67 | 101.67 | 101.67 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031726 | 0.031726 | 0.031726 | 0.0 | 0.03 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.13901 | 0.13901 | 0.13901 | 0.0 | 0.14 Other | | 0.01612 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5979.00 ave 5979 max 5979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538438.0 ave 538438 max 538438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538438 Ave neighs/atom = 134.60950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.820151178735, Press = 1.01219730061537 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13108.131 -13108.131 -13271.231 -13271.231 315.5285 315.5285 67653.391 67653.391 43.218171 43.218171 29000 -13115.101 -13115.101 -13273.43 -13273.43 306.29795 306.29795 67619.328 67619.328 225.98631 225.98631 Loop time of 102.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.456 hours/ns, 9.762 timesteps/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 | 102.25 | 102.25 | 102.25 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031356 | 0.031356 | 0.031356 | 0.0 | 0.03 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.13945 | 0.13945 | 0.13945 | 0.0 | 0.14 Other | | 0.01615 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5958.00 ave 5958 max 5958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538610.0 ave 538610 max 538610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538610 Ave neighs/atom = 134.65250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885703221661, Press = 0.975258964899782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13115.101 -13115.101 -13273.43 -13273.43 306.29795 306.29795 67619.328 67619.328 225.98631 225.98631 30000 -13108.959 -13108.959 -13273.894 -13273.894 319.07765 319.07765 67595.143 67595.143 528.02616 528.02616 Loop time of 101.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.196 hours/ns, 9.852 timesteps/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 | 101.32 | 101.32 | 101.32 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031588 | 0.031588 | 0.031588 | 0.0 | 0.03 Output | 6.22e-05 | 6.22e-05 | 6.22e-05 | 0.0 | 0.00 Modify | 0.13833 | 0.13833 | 0.13833 | 0.0 | 0.14 Other | | 0.01613 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009.00 ave 6009 max 6009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538588.0 ave 538588 max 538588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538588 Ave neighs/atom = 134.64700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.972948137202, Press = 1.07540006978707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13108.959 -13108.959 -13273.894 -13273.894 319.07765 319.07765 67595.143 67595.143 528.02616 528.02616 31000 -13111.817 -13111.817 -13271.722 -13271.722 309.34716 309.34716 67549.914 67549.914 1204.0812 1204.0812 Loop time of 101.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.160 hours/ns, 9.864 timesteps/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 | 101.19 | 101.19 | 101.19 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031495 | 0.031495 | 0.031495 | 0.0 | 0.03 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.13811 | 0.13811 | 0.13811 | 0.0 | 0.14 Other | | 0.0161 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5989.00 ave 5989 max 5989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538630.0 ave 538630 max 538630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538630 Ave neighs/atom = 134.65750 Neighbor list builds = 0 Dangerous builds = 0 67635.6574721538 LAMMPS calculation completed 11082213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13092.665 -13092.665 -13265.022 -13265.022 333.43662 333.43662 67668.536 67668.536 454.01001 454.01001 32000 -13090.38 -13090.38 -13264.556 -13264.556 336.95563 336.95563 67698.332 67698.332 205.75975 205.75975 Loop time of 97.5835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.885 ns/day, 27.107 hours/ns, 10.248 timesteps/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 | 97.402 | 97.402 | 97.402 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031463 | 0.031463 | 0.031463 | 0.0 | 0.03 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.13461 | 0.13461 | 0.13461 | 0.0 | 0.14 Other | | 0.01553 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5980.00 ave 5980 max 5980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538534.0 ave 538534 max 538534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538534 Ave neighs/atom = 134.63350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942167177989, Press = -0.193080070768096 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13090.38 -13090.38 -13264.556 -13264.556 336.95563 336.95563 67698.332 67698.332 205.75975 205.75975 33000 -13090.553 -13090.553 -13263.252 -13263.252 334.09706 334.09706 67776.276 67776.276 -629.15878 -629.15878 Loop time of 97.7118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.142 hours/ns, 10.234 timesteps/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 | 97.53 | 97.53 | 97.53 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031309 | 0.031309 | 0.031309 | 0.0 | 0.03 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13466 | 0.13466 | 0.13466 | 0.0 | 0.14 Other | | 0.01567 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5995.00 ave 5995 max 5995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538430.0 ave 538430 max 538430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538430 Ave neighs/atom = 134.60750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915471480366, Press = -0.00646988842050845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13090.553 -13090.553 -13263.252 -13263.252 334.09706 334.09706 67776.276 67776.276 -629.15878 -629.15878 34000 -13089.1 -13089.1 -13262.55 -13262.55 335.55121 335.55121 67716.076 67716.076 59.539252 59.539252 Loop time of 98.2318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.287 hours/ns, 10.180 timesteps/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 | 98.05 | 98.05 | 98.05 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031121 | 0.031121 | 0.031121 | 0.0 | 0.03 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13501 | 0.13501 | 0.13501 | 0.0 | 0.14 Other | | 0.01566 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5934.00 ave 5934 max 5934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538416.0 ave 538416 max 538416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538416 Ave neighs/atom = 134.60400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883200815718, Press = 1.66098231635964 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13089.1 -13089.1 -13262.55 -13262.55 335.55121 335.55121 67716.076 67716.076 59.539252 59.539252 35000 -13091.569 -13091.569 -13263.647 -13263.647 332.89824 332.89824 67571.54 67571.54 1739.5477 1739.5477 Loop time of 98.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.301 hours/ns, 10.175 timesteps/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 | 98.101 | 98.101 | 98.101 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031652 | 0.031652 | 0.031652 | 0.0 | 0.03 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.13549 | 0.13549 | 0.13549 | 0.0 | 0.14 Other | | 0.01571 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035.00 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538500.0 ave 538500 max 538500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538500 Ave neighs/atom = 134.62500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907709029517, Press = -0.799269447462476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13091.569 -13091.569 -13263.647 -13263.647 332.89824 332.89824 67571.54 67571.54 1739.5477 1739.5477 36000 -13086.504 -13086.504 -13259.214 -13259.214 334.12007 334.12007 67819.426 67819.426 -894.08614 -894.08614 Loop time of 97.1031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.973 hours/ns, 10.298 timesteps/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 | 96.922 | 96.922 | 96.922 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031391 | 0.031391 | 0.031391 | 0.0 | 0.03 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.13407 | 0.13407 | 0.13407 | 0.0 | 0.14 Other | | 0.01556 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999.00 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538790.0 ave 538790 max 538790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538790 Ave neighs/atom = 134.69750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884332338606, Press = -0.178484396367246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13086.504 -13086.504 -13259.214 -13259.214 334.12007 334.12007 67819.426 67819.426 -894.08614 -894.08614 37000 -13091.847 -13091.847 -13265.083 -13265.083 335.13749 335.13749 67720.481 67720.481 -169.6348 -169.6348 Loop time of 97.9843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.218 hours/ns, 10.206 timesteps/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 | 97.802 | 97.802 | 97.802 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031521 | 0.031521 | 0.031521 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.13498 | 0.13498 | 0.13498 | 0.0 | 0.14 Other | | 0.01563 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5982.00 ave 5982 max 5982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538242.0 ave 538242 max 538242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538242 Ave neighs/atom = 134.56050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93129653349, Press = 0.956700009572267 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13091.847 -13091.847 -13265.083 -13265.083 335.13749 335.13749 67720.481 67720.481 -169.6348 -169.6348 38000 -13088.714 -13088.714 -13262.734 -13262.734 336.65295 336.65295 67676.621 67676.621 504.62969 504.62969 Loop time of 97.8745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.187 hours/ns, 10.217 timesteps/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 | 97.692 | 97.692 | 97.692 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031739 | 0.031739 | 0.031739 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.13492 | 0.13492 | 0.13492 | 0.0 | 0.14 Other | | 0.0157 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6041.00 ave 6041 max 6041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538572.0 ave 538572 max 538572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538572 Ave neighs/atom = 134.64300 Neighbor list builds = 0 Dangerous builds = 0 67715.5389698028 LAMMPS calculation completed