LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499990 40.499990 40.499990) create_atoms CPU = 0.003 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_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 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 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66430.076 66430.076 2104.0264 2104.0264 1000 -13168.698 -13168.698 -13305.677 -13305.677 264.99516 264.99516 67485.005 67485.005 -775.22965 -775.22965 Loop time of 737.173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 204.770 hours/ns, 1.357 timesteps/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 | 736.09 | 736.09 | 736.09 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1655 | 0.1655 | 0.1655 | 0.0 | 0.02 Output | 0.00027671 | 0.00027671 | 0.00027671 | 0.0 | 0.00 Modify | 0.81177 | 0.81177 | 0.81177 | 0.0 | 0.11 Other | | 0.1083 | | | 0.01 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 -13168.698 -13168.698 -13305.677 -13305.677 264.99516 264.99516 67485.005 67485.005 -775.22965 -775.22965 2000 -13179.503 -13179.503 -13311.777 -13311.777 255.89202 255.89202 67400.777 67400.777 -242.38543 -242.38543 Loop time of 753.254 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 209.237 hours/ns, 1.328 timesteps/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 | 752.19 | 752.19 | 752.19 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16325 | 0.16325 | 0.16325 | 0.0 | 0.02 Output | 0.00021358 | 0.00021358 | 0.00021358 | 0.0 | 0.00 Modify | 0.79622 | 0.79622 | 0.79622 | 0.0 | 0.11 Other | | 0.1068 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897.00 ave 5897 max 5897 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: 538504.0 ave 538504 max 538504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538504 Ave neighs/atom = 134.62600 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 -13179.503 -13179.503 -13311.777 -13311.777 255.89202 255.89202 67400.777 67400.777 -242.38543 -242.38543 3000 -13175.784 -13175.784 -13304.06 -13304.06 248.15923 248.15923 67373.4 67373.4 429.70871 429.70871 Loop time of 705.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 195.899 hours/ns, 1.418 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 | 704.24 | 704.24 | 704.24 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16001 | 0.16001 | 0.16001 | 0.0 | 0.02 Output | 0.00021443 | 0.00021443 | 0.00021443 | 0.0 | 0.00 Modify | 0.73145 | 0.73145 | 0.73145 | 0.0 | 0.10 Other | | 0.1022 | | | 0.01 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: 538526.0 ave 538526 max 538526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538526 Ave neighs/atom = 134.63150 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) = 5.370 | 5.370 | 5.370 Mbytes Step TtEng 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 763.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.012 hours/ns, 1.310 timesteps/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 | 762.17 | 762.17 | 762.17 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1646 | 0.1646 | 0.1646 | 0.0 | 0.02 Output | 0.00021268 | 0.00021268 | 0.00021268 | 0.0 | 0.00 Modify | 0.80665 | 0.80665 | 0.80665 | 0.0 | 0.11 Other | | 0.1066 | | | 0.01 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 764.202 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.278 hours/ns, 1.309 timesteps/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 | 763.12 | 763.12 | 763.12 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16523 | 0.16523 | 0.16523 | 0.0 | 0.02 Output | 0.00018002 | 0.00018002 | 0.00018002 | 0.0 | 0.00 Modify | 0.81105 | 0.81105 | 0.81105 | 0.0 | 0.11 Other | | 0.1066 | | | 0.01 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 = 314.248278420979, Press = 368.169691777607 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 653.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.449 hours/ns, 1.531 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 | 652.31 | 652.31 | 652.31 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14374 | 0.14374 | 0.14374 | 0.0 | 0.02 Output | 0.00017912 | 0.00017912 | 0.00017912 | 0.0 | 0.00 Modify | 0.66863 | 0.66863 | 0.66863 | 0.0 | 0.10 Other | | 0.09639 | | | 0.01 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 = 312.784765133018, Press = 32.5891517235512 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 690.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.933 hours/ns, 1.447 timesteps/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 | 689.98 | 689.98 | 689.98 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15321 | 0.15321 | 0.15321 | 0.0 | 0.02 Output | 0.00024781 | 0.00024781 | 0.00024781 | 0.0 | 0.00 Modify | 0.72761 | 0.72761 | 0.72761 | 0.0 | 0.11 Other | | 0.09966 | | | 0.01 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 = 313.113222185293, Press = -2.03564570240985 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 705.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.037 hours/ns, 1.417 timesteps/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 | 704.72 | 704.72 | 704.72 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16001 | 0.16001 | 0.16001 | 0.0 | 0.02 Output | 0.00018088 | 0.00018088 | 0.00018088 | 0.0 | 0.00 Modify | 0.75355 | 0.75355 | 0.75355 | 0.0 | 0.11 Other | | 0.09992 | | | 0.01 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 = 313.15998070528, Press = -8.24404281954419 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 653.117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.421 hours/ns, 1.531 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 | 652.2 | 652.2 | 652.2 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.02 Output | 0.00017578 | 0.00017578 | 0.00017578 | 0.0 | 0.00 Modify | 0.67081 | 0.67081 | 0.67081 | 0.0 | 0.10 Other | | 0.09248 | | | 0.01 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 Total # of neighbors = 538592 Ave neighs/atom = 134.64800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912363969312, Press = 1.88068655804717 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) = 5.371 | 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 9000 -13115.473 -13115.473 -13275.798 -13275.798 310.15834 310.15834 67680.297 67680.297 -577.08063 -577.08063 10000 -13109.027 -13109.027 -13269.398 -13269.398 310.24852 310.24852 67670.875 67670.875 -65.677523 -65.677523 Loop time of 748.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 207.956 hours/ns, 1.336 timesteps/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 | 747.56 | 747.56 | 747.56 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16436 | 0.16436 | 0.16436 | 0.0 | 0.02 Output | 0.00024532 | 0.00024532 | 0.00024532 | 0.0 | 0.00 Modify | 0.80721 | 0.80721 | 0.80721 | 0.0 | 0.11 Other | | 0.1059 | | | 0.01 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: 538396.0 ave 538396 max 538396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538396 Ave neighs/atom = 134.59900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.16949190418, Press = 5.71236081046339 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 -13109.027 -13109.027 -13269.398 -13269.398 310.24852 310.24852 67670.875 67670.875 -65.677523 -65.677523 11000 -13111.848 -13111.848 -13272.736 -13272.736 311.24897 311.24897 67612.255 67612.255 373.40736 373.40736 Loop time of 719.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 199.884 hours/ns, 1.390 timesteps/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 | 718.55 | 718.55 | 718.55 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16037 | 0.16037 | 0.16037 | 0.0 | 0.02 Output | 0.00022212 | 0.00022212 | 0.00022212 | 0.0 | 0.00 Modify | 0.77182 | 0.77182 | 0.77182 | 0.0 | 0.11 Other | | 0.103 | | | 0.01 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: 538596.0 ave 538596 max 538596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538596 Ave neighs/atom = 134.64900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.068244231242, Press = 6.40225392105853 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 -13111.848 -13111.848 -13272.736 -13272.736 311.24897 311.24897 67612.255 67612.255 373.40736 373.40736 12000 -13117.437 -13117.437 -13279.271 -13279.271 313.07876 313.07876 67518.011 67518.011 1032.0086 1032.0086 Loop time of 651.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.976 hours/ns, 1.535 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 | 650.61 | 650.61 | 650.61 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.02 Output | 0.00017803 | 0.00017803 | 0.00017803 | 0.0 | 0.00 Modify | 0.66531 | 0.66531 | 0.66531 | 0.0 | 0.10 Other | | 0.09299 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6002.00 ave 6002 max 6002 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: 538758.0 ave 538758 max 538758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538758 Ave neighs/atom = 134.68950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952649755093, Press = 3.58142962468333 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 -13117.437 -13117.437 -13279.271 -13279.271 313.07876 313.07876 67518.011 67518.011 1032.0086 1032.0086 13000 -13108.601 -13108.601 -13274.841 -13274.841 321.60232 321.60232 67571.753 67571.753 814.12946 814.12946 Loop time of 760.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 211.126 hours/ns, 1.316 timesteps/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 | 758.95 | 758.95 | 758.95 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1686 | 0.1686 | 0.1686 | 0.0 | 0.02 Output | 0.0002277 | 0.0002277 | 0.0002277 | 0.0 | 0.00 Modify | 0.82842 | 0.82842 | 0.82842 | 0.0 | 0.11 Other | | 0.1067 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6034.00 ave 6034 max 6034 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: 538868.0 ave 538868 max 538868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538868 Ave neighs/atom = 134.71700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873383630623, Press = -3.04412099299183 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) = 5.371 | 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 13000 -13108.601 -13108.601 -13274.841 -13274.841 321.60232 321.60232 67571.753 67571.753 814.12946 814.12946 14000 -13113.404 -13113.404 -13272.285 -13272.285 307.36729 307.36729 67701.22 67701.22 -660.19616 -660.19616 Loop time of 727.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.118 hours/ns, 1.374 timesteps/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 | 726.58 | 726.58 | 726.58 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15939 | 0.15939 | 0.15939 | 0.0 | 0.02 Output | 0.00017776 | 0.00017776 | 0.00017776 | 0.0 | 0.00 Modify | 0.78442 | 0.78442 | 0.78442 | 0.0 | 0.11 Other | | 0.1028 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5956.00 ave 5956 max 5956 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: 538798.0 ave 538798 max 538798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538798 Ave neighs/atom = 134.69950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.797862502525, Press = -1.4100202583819 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 -13113.404 -13113.404 -13272.285 -13272.285 307.36729 307.36729 67701.22 67701.22 -660.19616 -660.19616 15000 -13116.457 -13116.457 -13275.854 -13275.854 308.36439 308.36439 67714.293 67714.293 -1028.9293 -1028.9293 Loop time of 732.913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.587 hours/ns, 1.364 timesteps/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 | 731.85 | 731.85 | 731.85 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16315 | 0.16315 | 0.16315 | 0.0 | 0.02 Output | 0.00017924 | 0.00017924 | 0.00017924 | 0.0 | 0.00 Modify | 0.79414 | 0.79414 | 0.79414 | 0.0 | 0.11 Other | | 0.1048 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5988.00 ave 5988 max 5988 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: 538470.0 ave 538470 max 538470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538470 Ave neighs/atom = 134.61750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847671188638, Press = 2.1264524620729 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 -13116.457 -13116.457 -13275.854 -13275.854 308.36439 308.36439 67714.293 67714.293 -1028.9293 -1028.9293 16000 -13111.182 -13111.182 -13274.757 -13274.757 316.44789 316.44789 67692.811 67692.811 -665.8125 -665.8125 Loop time of 750.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.416 hours/ns, 1.333 timesteps/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 | 749.22 | 749.22 | 749.22 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16321 | 0.16321 | 0.16321 | 0.0 | 0.02 Output | 0.00023262 | 0.00023262 | 0.00023262 | 0.0 | 0.00 Modify | 0.80862 | 0.80862 | 0.80862 | 0.0 | 0.11 Other | | 0.106 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947.00 ave 5947 max 5947 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: 538378.0 ave 538378 max 538378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538378 Ave neighs/atom = 134.59450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.718957467665, Press = 4.19712788919155 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 -13111.182 -13111.182 -13274.757 -13274.757 316.44789 316.44789 67692.811 67692.811 -665.8125 -665.8125 17000 -13112.295 -13112.295 -13274.115 -13274.115 313.05271 313.05271 67597.38 67597.38 511.00309 511.00309 Loop time of 708.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.849 hours/ns, 1.411 timesteps/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 | 707.63 | 707.63 | 707.63 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15748 | 0.15748 | 0.15748 | 0.0 | 0.02 Output | 0.00017877 | 0.00017877 | 0.00017877 | 0.0 | 0.00 Modify | 0.76206 | 0.76206 | 0.76206 | 0.0 | 0.11 Other | | 0.1022 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5962.00 ave 5962 max 5962 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 = 312.676524574361, Press = 4.2236698654166 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 -13112.295 -13112.295 -13274.115 -13274.115 313.05271 313.05271 67597.38 67597.38 511.00309 511.00309 18000 -13112.667 -13112.667 -13274.682 -13274.682 313.42904 313.42904 67560.982 67560.982 856.65171 856.65171 Loop time of 708.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.738 hours/ns, 1.412 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 | 707.24 | 707.24 | 707.24 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15753 | 0.15753 | 0.15753 | 0.0 | 0.02 Output | 0.00024052 | 0.00024052 | 0.00024052 | 0.0 | 0.00 Modify | 0.75346 | 0.75346 | 0.75346 | 0.0 | 0.11 Other | | 0.1029 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024.00 ave 6024 max 6024 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: 538622.0 ave 538622 max 538622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538622 Ave neighs/atom = 134.65550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.726041009759, Press = 1.802057650194 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 -13112.667 -13112.667 -13274.682 -13274.682 313.42904 313.42904 67560.982 67560.982 856.65171 856.65171 19000 -13115.123 -13115.123 -13275.449 -13275.449 310.16244 310.16244 67599.396 67599.396 335.80966 335.80966 Loop time of 723.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 200.920 hours/ns, 1.383 timesteps/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 | 722.26 | 722.26 | 722.26 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.02 Output | 0.00017848 | 0.00017848 | 0.00017848 | 0.0 | 0.00 Modify | 0.78109 | 0.78109 | 0.78109 | 0.0 | 0.11 Other | | 0.1035 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5976.00 ave 5976 max 5976 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: 538512.0 ave 538512 max 538512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538512 Ave neighs/atom = 134.62800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.603236473606, Press = 0.761748958152458 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 -13115.123 -13115.123 -13275.449 -13275.449 310.16244 310.16244 67599.396 67599.396 335.80966 335.80966 20000 -13109.387 -13109.387 -13272.054 -13272.054 314.69038 314.69038 67650.981 67650.981 -5.5016072 -5.5016072 Loop time of 756.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.114 hours/ns, 1.322 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 | 755.31 | 755.31 | 755.31 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16828 | 0.16828 | 0.16828 | 0.0 | 0.02 Output | 0.00023899 | 0.00023899 | 0.00023899 | 0.0 | 0.00 Modify | 0.82972 | 0.82972 | 0.82972 | 0.0 | 0.11 Other | | 0.1061 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6005.00 ave 6005 max 6005 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: 538512.0 ave 538512 max 538512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538512 Ave neighs/atom = 134.62800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.662382562646, Press = 0.304167668845311 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 : 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 -13109.387 -13109.387 -13272.054 -13272.054 314.69038 314.69038 67650.981 67650.981 -5.5016072 -5.5016072 21000 -13111.892 -13111.892 -13273.527 -13273.527 312.69496 312.69496 67670.312 67670.312 -310.47852 -310.47852 Loop time of 715.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 198.845 hours/ns, 1.397 timesteps/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 | 714.81 | 714.81 | 714.81 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.02 Output | 0.000228 | 0.000228 | 0.000228 | 0.0 | 0.00 Modify | 0.76735 | 0.76735 | 0.76735 | 0.0 | 0.11 Other | | 0.1012 | | | 0.01 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 = 312.683916933835, Press = 1.00273306626261 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 -13111.892 -13111.892 -13273.527 -13273.527 312.69496 312.69496 67670.312 67670.312 -310.47852 -310.47852 22000 -13109.991 -13109.991 -13272.669 -13272.669 314.7127 314.7127 67652.552 67652.552 -15.008117 -15.008117 Loop time of 653.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.593 hours/ns, 1.530 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 | 652.82 | 652.82 | 652.82 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.02 Output | 0.00017909 | 0.00017909 | 0.00017909 | 0.0 | 0.00 Modify | 0.67073 | 0.67073 | 0.67073 | 0.0 | 0.10 Other | | 0.09228 | | | 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 0 0 0 0 Total # of neighbors = 538256 Ave neighs/atom = 134.56400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978797073736, Press = 0.449683585465125 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 -13091.181 -13091.181 -13264.787 -13264.787 335.85314 335.85314 67665.233 67665.233 552.60296 552.60296 23000 -13089.962 -13089.962 -13260.51 -13260.51 329.9365 329.9365 67727.81 67727.81 50.792142 50.792142 Loop time of 652.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.350 hours/ns, 1.532 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 | 651.95 | 651.95 | 651.95 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14762 | 0.14762 | 0.14762 | 0.0 | 0.02 Output | 0.00017652 | 0.00017652 | 0.00017652 | 0.0 | 0.00 Modify | 0.66931 | 0.66931 | 0.66931 | 0.0 | 0.10 Other | | 0.09603 | | | 0.01 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: 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 = 332.970062636523, Press = -0.391361436328988 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 -13089.962 -13089.962 -13260.51 -13260.51 329.9365 329.9365 67727.81 67727.81 50.792142 50.792142 24000 -13089.02 -13089.02 -13259.893 -13259.893 330.56559 330.56559 67785.101 67785.101 -540.65644 -540.65644 Loop time of 653.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.604 hours/ns, 1.530 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 | 652.86 | 652.86 | 652.86 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1461 | 0.1461 | 0.1461 | 0.0 | 0.02 Output | 0.00017788 | 0.00017788 | 0.00017788 | 0.0 | 0.00 Modify | 0.67319 | 0.67319 | 0.67319 | 0.0 | 0.10 Other | | 0.09532 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5959.00 ave 5959 max 5959 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: 538614.0 ave 538614 max 538614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538614 Ave neighs/atom = 134.65350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98830277563, Press = 1.098738671984 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 -13089.02 -13089.02 -13259.893 -13259.893 330.56559 330.56559 67785.101 67785.101 -540.65644 -540.65644 25000 -13088.655 -13088.655 -13264.017 -13264.017 339.24926 339.24926 67567.965 67567.965 1714.7704 1714.7704 Loop time of 665.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.804 hours/ns, 1.503 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 | 664.36 | 664.36 | 664.36 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.02 Output | 0.0002503 | 0.0002503 | 0.0002503 | 0.0 | 0.00 Modify | 0.6891 | 0.6891 | 0.6891 | 0.0 | 0.10 Other | | 0.09876 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5994.00 ave 5994 max 5994 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: 538356.0 ave 538356 max 538356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538356 Ave neighs/atom = 134.58900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925325792531, Press = 1.63734661982986 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 -13088.655 -13088.655 -13264.017 -13264.017 339.24926 339.24926 67567.965 67567.965 1714.7704 1714.7704 26000 -13095.79 -13095.79 -13263.624 -13263.624 324.68669 324.68669 67710.002 67710.002 -10.639822 -10.639822 Loop time of 751.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.881 hours/ns, 1.330 timesteps/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 | 750.88 | 750.88 | 750.88 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16471 | 0.16471 | 0.16471 | 0.0 | 0.02 Output | 0.0002246 | 0.0002246 | 0.0002246 | 0.0 | 0.00 Modify | 0.81544 | 0.81544 | 0.81544 | 0.0 | 0.11 Other | | 0.1084 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6034.00 ave 6034 max 6034 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: 538750.0 ave 538750 max 538750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538750 Ave neighs/atom = 134.68750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90432159769, Press = -1.29187752041943 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) = 5.371 | 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 26000 -13095.79 -13095.79 -13263.624 -13263.624 324.68669 324.68669 67710.002 67710.002 -10.639822 -10.639822 27000 -13091.132 -13091.132 -13264.725 -13264.725 335.82664 335.82664 67774.37 67774.37 -790.11601 -790.11601 Loop time of 666.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 185.106 hours/ns, 1.501 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 | 665.44 | 665.44 | 665.44 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.02 Output | 0.00017635 | 0.00017635 | 0.00017635 | 0.0 | 0.00 Modify | 0.69347 | 0.69347 | 0.69347 | 0.0 | 0.10 Other | | 0.09949 | | | 0.01 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: 538538.0 ave 538538 max 538538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538538 Ave neighs/atom = 134.63450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89794775484, Press = 1.2863356644285 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 -13091.132 -13091.132 -13264.725 -13264.725 335.82664 335.82664 67774.37 67774.37 -790.11601 -790.11601 28000 -13092.038 -13092.038 -13261.53 -13261.53 327.89447 327.89447 67618.099 67618.099 1242.3368 1242.3368 Loop time of 665.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.966 hours/ns, 1.502 timesteps/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 | 664.94 | 664.94 | 664.94 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.02 Output | 0.0001771 | 0.0001771 | 0.0001771 | 0.0 | 0.00 Modify | 0.69182 | 0.69182 | 0.69182 | 0.0 | 0.10 Other | | 0.09979 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5996.00 ave 5996 max 5996 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: 538330.0 ave 538330 max 538330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538330 Ave neighs/atom = 134.58250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.952481345693, Press = 0.885702407023746 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 -13092.038 -13092.038 -13261.53 -13261.53 327.89447 327.89447 67618.099 67618.099 1242.3368 1242.3368 29000 -13087.731 -13087.731 -13260.956 -13260.956 335.1142 335.1142 67759.235 67759.235 -337.08936 -337.08936 Loop time of 727.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.011 hours/ns, 1.375 timesteps/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 | 726.19 | 726.19 | 726.19 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15957 | 0.15957 | 0.15957 | 0.0 | 0.02 Output | 0.00023331 | 0.00023331 | 0.00023331 | 0.0 | 0.00 Modify | 0.78715 | 0.78715 | 0.78715 | 0.0 | 0.11 Other | | 0.105 | | | 0.01 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: 538742.0 ave 538742 max 538742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538742 Ave neighs/atom = 134.68550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.016681532032, Press = -0.960101594333967 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 -13087.731 -13087.731 -13260.956 -13260.956 335.1142 335.1142 67759.235 67759.235 -337.08936 -337.08936 30000 -13095.431 -13095.431 -13265.572 -13265.572 329.1488 329.1488 67758.906 67758.906 -669.98093 -669.98093 Loop time of 688.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.260 hours/ns, 1.452 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 | 687.55 | 687.55 | 687.55 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15595 | 0.15595 | 0.15595 | 0.0 | 0.02 Output | 0.00045401 | 0.00045401 | 0.00045401 | 0.0 | 0.00 Modify | 0.7312 | 0.7312 | 0.7312 | 0.0 | 0.11 Other | | 0.09925 | | | 0.01 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: 538358.0 ave 538358 max 538358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538358 Ave neighs/atom = 134.58950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022564623747, Press = 1.21618282949116 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 -13095.431 -13095.431 -13265.572 -13265.572 329.1488 329.1488 67758.906 67758.906 -669.98093 -669.98093 31000 -13092.856 -13092.856 -13265.123 -13265.123 333.26248 333.26248 67667.563 67667.563 456.85849 456.85849 Loop time of 699.386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 194.274 hours/ns, 1.430 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 | 698.39 | 698.39 | 698.39 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15639 | 0.15639 | 0.15639 | 0.0 | 0.02 Output | 0.00017753 | 0.00017753 | 0.00017753 | 0.0 | 0.00 Modify | 0.74303 | 0.74303 | 0.74303 | 0.0 | 0.11 Other | | 0.1017 | | | 0.01 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: 538344.0 ave 538344 max 538344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538344 Ave neighs/atom = 134.58600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022610945403, Press = 0.766854184633534 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 -13092.856 -13092.856 -13265.123 -13265.123 333.26248 333.26248 67667.563 67667.563 456.85849 456.85849 32000 -13090.403 -13090.403 -13264.568 -13264.568 336.93487 336.93487 67698.695 67698.695 200.36008 200.36008 Loop time of 717.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 199.315 hours/ns, 1.394 timesteps/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 | 716.5 | 716.5 | 716.5 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15798 | 0.15798 | 0.15798 | 0.0 | 0.02 Output | 0.00022759 | 0.00022759 | 0.00022759 | 0.0 | 0.00 Modify | 0.7691 | 0.7691 | 0.7691 | 0.0 | 0.11 Other | | 0.1033 | | | 0.01 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 = 332.945802713465, Press = -0.195527006736802 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 -13090.403 -13090.403 -13264.568 -13264.568 336.93487 336.93487 67698.695 67698.695 200.36008 200.36008 33000 -13090.465 -13090.465 -13263.192 -13263.192 334.15294 334.15294 67781.044 67781.044 -680.67926 -680.67926 Loop time of 752.674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 209.076 hours/ns, 1.329 timesteps/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 | 751.57 | 751.57 | 751.57 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16667 | 0.16667 | 0.16667 | 0.0 | 0.02 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.82642 | 0.82642 | 0.82642 | 0.0 | 0.11 Other | | 0.1064 | | | 0.01 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: 538426.0 ave 538426 max 538426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538426 Ave neighs/atom = 134.60650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919028500769, Press = 0.0330822635577376 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, pccasional/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) = 5.371 | 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 33000 -13111.278 -13111.278 -13273.59 -13273.59 314.003 314.003 67702.9 67702.9 -705.23551 -705.23551 34000 -13112.908 -13112.908 -13271.303 -13271.303 306.42708 306.42708 67693.661 67693.661 -488.50706 -488.50706 Loop time of 680.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.987 hours/ns, 1.470 timesteps/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 | 679.39 | 679.39 | 679.39 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.02 Output | 0.00017862 | 0.00017862 | 0.00017862 | 0.0 | 0.00 Modify | 0.71387 | 0.71387 | 0.71387 | 0.0 | 0.10 Other | | 0.09863 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970.00 ave 5970 max 5970 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: 538464.0 ave 538464 max 538464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538464 Ave neighs/atom = 134.61600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.83302327188, Press = 0.907766708300133 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 -13112.908 -13112.908 -13271.303 -13271.303 306.42708 306.42708 67693.661 67693.661 -488.50706 -488.50706 35000 -13114.351 -13114.351 -13275.89 -13275.89 312.50761 312.50761 67653.053 67653.053 -255.15393 -255.15393 Loop time of 756.671 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.187 hours/ns, 1.322 timesteps/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 | 755.57 | 755.57 | 755.57 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.02 Output | 0.00021868 | 0.00021868 | 0.00021868 | 0.0 | 0.00 Modify | 0.82627 | 0.82627 | 0.82627 | 0.0 | 0.11 Other | | 0.1078 | | | 0.01 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: 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 = 312.844514395115, Press = 1.24377315719818 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 -13114.351 -13114.351 -13275.89 -13275.89 312.50761 312.50761 67653.053 67653.053 -255.15393 -255.15393 36000 -13112.952 -13112.952 -13273.331 -13273.331 310.26289 310.26289 67576.591 67576.591 856.12932 856.12932 Loop time of 688.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.280 hours/ns, 1.452 timesteps/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 | 687.62 | 687.62 | 687.62 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15359 | 0.15359 | 0.15359 | 0.0 | 0.02 Output | 0.0001752 | 0.0001752 | 0.0001752 | 0.0 | 0.00 Modify | 0.72921 | 0.72921 | 0.72921 | 0.0 | 0.11 Other | | 0.09895 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5944.00 ave 5944 max 5944 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: 538582.0 ave 538582 max 538582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538582 Ave neighs/atom = 134.64550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873983388169, Press = 1.39720730059591 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 -13112.952 -13112.952 -13273.331 -13273.331 310.26289 310.26289 67576.591 67576.591 856.12932 856.12932 37000 -13113.14 -13113.14 -13275.452 -13275.452 314.00518 314.00518 67508.144 67508.144 1493.8174 1493.8174 Loop time of 662.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.158 hours/ns, 1.508 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 | 662.04 | 662.04 | 662.04 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.02 Output | 0.00017586 | 0.00017586 | 0.00017586 | 0.0 | 0.00 Modify | 0.68371 | 0.68371 | 0.68371 | 0.0 | 0.10 Other | | 0.09532 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5949.00 ave 5949 max 5949 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: 538596.0 ave 538596 max 538596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538596 Ave neighs/atom = 134.64900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895526311016, Press = 0.177031723678055 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 -13113.14 -13113.14 -13275.452 -13275.452 314.00518 314.00518 67508.144 67508.144 1493.8174 1493.8174 38000 -13113.163 -13113.163 -13277.337 -13277.337 317.60546 317.60546 67640.337 67640.337 -178.58598 -178.58598 Loop time of 683.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 189.867 hours/ns, 1.463 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 | 682.56 | 682.56 | 682.56 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15175 | 0.15175 | 0.15175 | 0.0 | 0.02 Output | 0.00017844 | 0.00017844 | 0.00017844 | 0.0 | 0.00 Modify | 0.71063 | 0.71063 | 0.71063 | 0.0 | 0.10 Other | | 0.0987 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6003.00 ave 6003 max 6003 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: 538764.0 ave 538764 max 538764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538764 Ave neighs/atom = 134.69100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95968168923, Press = -0.706088390112409 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 : 38000 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 38000 -13113.163 -13113.163 -13277.337 -13277.337 317.60546 317.60546 67640.337 67640.337 -178.58598 -178.58598 39000 -13114.882 -13114.882 -13275.321 -13275.321 310.38011 310.38011 67676.609 67676.609 -520.05071 -520.05071 Loop time of 648.955 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.265 hours/ns, 1.541 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 | 648.05 | 648.05 | 648.05 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14393 | 0.14393 | 0.14393 | 0.0 | 0.02 Output | 0.00017602 | 0.00017602 | 0.00017602 | 0.0 | 0.00 Modify | 0.66632 | 0.66632 | 0.66632 | 0.0 | 0.10 Other | | 0.09598 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5937.00 ave 5937 max 5937 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: 538518.0 ave 538518 max 538518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538518 Ave neighs/atom = 134.62950 Neighbor list builds = 0 Dangerous builds = 0 67636.007755722 LAMMPS calculation completed