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 = 4.9891700 4.9891700 4.9891700 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.891700 49.891700 49.891700) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.891700 49.891700 49.891700) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 124189.510730659 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_961101070310_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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7993.6475 -7993.6475 -8165.8565 -8165.8565 333.15 333.15 124189.51 124189.51 1481.118 1481.118 1000 -7784.4923 -7784.4923 -7958.1045 -7958.1045 335.86459 335.86459 124630.18 124630.18 -891.14002 -891.14002 Loop time of 132.301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.750 hours/ns, 7.559 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 | 131.29 | 131.29 | 131.29 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20316 | 0.20316 | 0.20316 | 0.0 | 0.15 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.69942 | 0.69942 | 0.69942 | 0.0 | 0.53 Other | | 0.1062 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 896000.0 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224.00000 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7784.4923 -7784.4923 -7958.1045 -7958.1045 335.86459 335.86459 124630.18 124630.18 -891.14002 -891.14002 2000 -7795.014 -7795.014 -7969.0333 -7969.0333 336.65222 336.65222 124348.7 124348.7 -501.31206 -501.31206 Loop time of 140.647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.069 hours/ns, 7.110 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 | 139.16 | 139.16 | 139.16 | 0.0 | 98.94 Neigh | 0.48077 | 0.48077 | 0.48077 | 0.0 | 0.34 Comm | 0.2101 | 0.2101 | 0.2101 | 0.0 | 0.15 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.68934 | 0.68934 | 0.68934 | 0.0 | 0.49 Other | | 0.1062 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8309.00 ave 8309 max 8309 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: 942512.0 ave 942512 max 942512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942512 Ave neighs/atom = 235.62800 Neighbor list builds = 4 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7795.014 -7795.014 -7969.0333 -7969.0333 336.65222 336.65222 124348.7 124348.7 -501.31206 -501.31206 3000 -7793.1387 -7793.1387 -7968.2424 -7968.2424 338.74996 338.74996 124309.86 124309.86 -170.73649 -170.73649 Loop time of 143.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.601 ns/day, 39.901 hours/ns, 6.962 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 | 142.25 | 142.25 | 142.25 | 0.0 | 99.03 Neigh | 0.37088 | 0.37088 | 0.37088 | 0.0 | 0.26 Comm | 0.214 | 0.214 | 0.214 | 0.0 | 0.15 Output | 0.00021224 | 0.00021224 | 0.00021224 | 0.0 | 0.00 Modify | 0.70447 | 0.70447 | 0.70447 | 0.0 | 0.49 Other | | 0.1069 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8360.00 ave 8360 max 8360 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: 940980.0 ave 940980 max 940980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940980 Ave neighs/atom = 235.24500 Neighbor list builds = 3 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7793.1387 -7793.1387 -7968.2424 -7968.2424 338.74996 338.74996 124309.86 124309.86 -170.73649 -170.73649 4000 -7801.6679 -7801.6679 -7975.8088 -7975.8088 336.88746 336.88746 124121.99 124121.99 67.769378 67.769378 Loop time of 144.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.598 ns/day, 40.101 hours/ns, 6.927 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 | 142.83 | 142.83 | 142.83 | 0.0 | 98.93 Neigh | 0.51883 | 0.51883 | 0.51883 | 0.0 | 0.36 Comm | 0.21429 | 0.21429 | 0.21429 | 0.0 | 0.15 Output | 0.0002171 | 0.0002171 | 0.0002171 | 0.0 | 0.00 Modify | 0.69896 | 0.69896 | 0.69896 | 0.0 | 0.48 Other | | 0.1058 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8268.00 ave 8268 max 8268 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: 940858.0 ave 940858 max 940858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940858 Ave neighs/atom = 235.21450 Neighbor list builds = 4 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7801.6679 -7801.6679 -7975.8088 -7975.8088 336.88746 336.88746 124121.99 124121.99 67.769378 67.769378 5000 -7804.684 -7804.684 -7976.5305 -7976.5305 332.44875 332.44875 124272.39 124272.39 -544.9577 -544.9577 Loop time of 142.443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.567 hours/ns, 7.020 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 | 141.07 | 141.07 | 141.07 | 0.0 | 99.04 Neigh | 0.35892 | 0.35892 | 0.35892 | 0.0 | 0.25 Comm | 0.21199 | 0.21199 | 0.21199 | 0.0 | 0.15 Output | 0.0001769 | 0.0001769 | 0.0001769 | 0.0 | 0.00 Modify | 0.69775 | 0.69775 | 0.69775 | 0.0 | 0.49 Other | | 0.1049 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8290.00 ave 8290 max 8290 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: 942092.0 ave 942092 max 942092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942092 Ave neighs/atom = 235.52300 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 329.369957147585, Press = -137.953572542936 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7804.684 -7804.684 -7976.5305 -7976.5305 332.44875 332.44875 124272.39 124272.39 -544.9577 -544.9577 6000 -7803.7672 -7803.7672 -7979.2347 -7979.2347 339.45368 339.45368 124246.94 124246.94 -564.54241 -564.54241 Loop time of 144.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.598 ns/day, 40.147 hours/ns, 6.919 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 | 143.1 | 143.1 | 143.1 | 0.0 | 99.01 Neigh | 0.37219 | 0.37219 | 0.37219 | 0.0 | 0.26 Comm | 0.21547 | 0.21547 | 0.21547 | 0.0 | 0.15 Output | 0.00017587 | 0.00017587 | 0.00017587 | 0.0 | 0.00 Modify | 0.73192 | 0.73192 | 0.73192 | 0.0 | 0.51 Other | | 0.1069 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278.00 ave 8278 max 8278 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: 940288.0 ave 940288 max 940288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940288 Ave neighs/atom = 235.07200 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.734237036191, Press = -17.7546028054657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7803.7672 -7803.7672 -7979.2347 -7979.2347 339.45368 339.45368 124246.94 124246.94 -564.54241 -564.54241 7000 -7800.8062 -7800.8062 -7973.2025 -7973.2025 333.51228 333.51228 124298.96 124298.96 -401.46789 -401.46789 Loop time of 141.325 on 1 procs for 1000 steps with 4000 atoms Performance: 0.611 ns/day, 39.257 hours/ns, 7.076 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 | 139.82 | 139.82 | 139.82 | 0.0 | 98.93 Neigh | 0.47783 | 0.47783 | 0.47783 | 0.0 | 0.34 Comm | 0.21177 | 0.21177 | 0.21177 | 0.0 | 0.15 Output | 0.00022237 | 0.00022237 | 0.00022237 | 0.0 | 0.00 Modify | 0.71435 | 0.71435 | 0.71435 | 0.0 | 0.51 Other | | 0.1052 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8330.00 ave 8330 max 8330 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: 941338.0 ave 941338 max 941338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941338 Ave neighs/atom = 235.33450 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.09988892633, Press = -6.55018807275775 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7800.8062 -7800.8062 -7973.2025 -7973.2025 333.51228 333.51228 124298.96 124298.96 -401.46789 -401.46789 8000 -7804.8424 -7804.8424 -7980.3842 -7980.3842 339.59753 339.59753 124091.16 124091.16 72.502849 72.502849 Loop time of 141.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.612 ns/day, 39.234 hours/ns, 7.080 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 | 139.72 | 139.72 | 139.72 | 0.0 | 98.92 Neigh | 0.48476 | 0.48476 | 0.48476 | 0.0 | 0.34 Comm | 0.21381 | 0.21381 | 0.21381 | 0.0 | 0.15 Output | 0.00018044 | 0.00018044 | 0.00018044 | 0.0 | 0.00 Modify | 0.71694 | 0.71694 | 0.71694 | 0.0 | 0.51 Other | | 0.1057 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8275.00 ave 8275 max 8275 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: 939950.0 ave 939950 max 939950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939950 Ave neighs/atom = 234.98750 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.069074545287, Press = -8.65346403129158 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7804.8424 -7804.8424 -7980.3842 -7980.3842 339.59753 339.59753 124091.16 124091.16 72.502849 72.502849 9000 -7806.9285 -7806.9285 -7978.2825 -7978.2825 331.49592 331.49592 124008.29 124008.29 401.18949 401.18949 Loop time of 137.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.319 hours/ns, 7.249 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 | 136.57 | 136.57 | 136.57 | 0.0 | 99.00 Neigh | 0.35926 | 0.35926 | 0.35926 | 0.0 | 0.26 Comm | 0.20835 | 0.20835 | 0.20835 | 0.0 | 0.15 Output | 0.0001786 | 0.0001786 | 0.0001786 | 0.0 | 0.00 Modify | 0.7074 | 0.7074 | 0.7074 | 0.0 | 0.51 Other | | 0.1066 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8325.00 ave 8325 max 8325 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: 940838.0 ave 940838 max 940838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940838 Ave neighs/atom = 235.20950 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.226841666663, Press = -4.93108936438959 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7806.9285 -7806.9285 -7978.2825 -7978.2825 331.49592 331.49592 124008.29 124008.29 401.18949 401.18949 10000 -7802.7469 -7802.7469 -7974.9015 -7974.9015 333.04477 333.04477 124027.59 124027.59 508.47843 508.47843 Loop time of 139.977 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.883 hours/ns, 7.144 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 | 138.59 | 138.59 | 138.59 | 0.0 | 99.01 Neigh | 0.36102 | 0.36102 | 0.36102 | 0.0 | 0.26 Comm | 0.21003 | 0.21003 | 0.21003 | 0.0 | 0.15 Output | 0.00017624 | 0.00017624 | 0.00017624 | 0.0 | 0.00 Modify | 0.7123 | 0.7123 | 0.7123 | 0.0 | 0.51 Other | | 0.1047 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8303.00 ave 8303 max 8303 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: 940570.0 ave 940570 max 940570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940570 Ave neighs/atom = 235.14250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.253458717677, Press = -3.4120234856484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7802.7469 -7802.7469 -7974.9015 -7974.9015 333.04477 333.04477 124027.59 124027.59 508.47843 508.47843 11000 -7806.5193 -7806.5193 -7975.9549 -7975.9549 327.78451 327.78451 124110.32 124110.32 107.67036 107.67036 Loop time of 141.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.613 ns/day, 39.176 hours/ns, 7.090 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 | 139.53 | 139.53 | 139.53 | 0.0 | 98.93 Neigh | 0.47852 | 0.47852 | 0.47852 | 0.0 | 0.34 Comm | 0.21194 | 0.21194 | 0.21194 | 0.0 | 0.15 Output | 0.00018155 | 0.00018155 | 0.00018155 | 0.0 | 0.00 Modify | 0.71323 | 0.71323 | 0.71323 | 0.0 | 0.51 Other | | 0.1049 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8308.00 ave 8308 max 8308 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: 941784.0 ave 941784 max 941784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941784 Ave neighs/atom = 235.44600 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.478922387391, Press = 0.898465026507613 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7806.5193 -7806.5193 -7975.9549 -7975.9549 327.78451 327.78451 124110.32 124110.32 107.67036 107.67036 12000 -7804.3237 -7804.3237 -7977.5585 -7977.5585 335.13432 335.13432 124095.22 124095.22 158.89713 158.89713 Loop time of 142.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.606 ns/day, 39.593 hours/ns, 7.016 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 | 141 | 141 | 141 | 0.0 | 98.92 Neigh | 0.49549 | 0.49549 | 0.49549 | 0.0 | 0.35 Comm | 0.21272 | 0.21272 | 0.21272 | 0.0 | 0.15 Output | 0.00017778 | 0.00017778 | 0.00017778 | 0.0 | 0.00 Modify | 0.72098 | 0.72098 | 0.72098 | 0.0 | 0.51 Other | | 0.1048 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8331.00 ave 8331 max 8331 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: 941130.0 ave 941130 max 941130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941130 Ave neighs/atom = 235.28250 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.52486604602, Press = -1.36951382205071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7804.3237 -7804.3237 -7977.5585 -7977.5585 335.13432 335.13432 124095.22 124095.22 158.89713 158.89713 13000 -7809.9766 -7809.9766 -7981.6244 -7981.6244 332.06437 332.06437 124133.94 124133.94 -266.69639 -266.69639 Loop time of 146.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.590 ns/day, 40.706 hours/ns, 6.824 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 | 145.1 | 145.1 | 145.1 | 0.0 | 99.02 Neigh | 0.37562 | 0.37562 | 0.37562 | 0.0 | 0.26 Comm | 0.21604 | 0.21604 | 0.21604 | 0.0 | 0.15 Output | 0.00017568 | 0.00017568 | 0.00017568 | 0.0 | 0.00 Modify | 0.73891 | 0.73891 | 0.73891 | 0.0 | 0.50 Other | | 0.1065 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8280.00 ave 8280 max 8280 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: 940946.0 ave 940946 max 940946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940946 Ave neighs/atom = 235.23650 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.41274111278, Press = 2.06244606229002 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7809.9766 -7809.9766 -7981.6244 -7981.6244 332.06437 332.06437 124133.94 124133.94 -266.69639 -266.69639 14000 -7800.0641 -7800.0641 -7976.3872 -7976.3872 341.10887 341.10887 124168.49 124168.49 -128.33328 -128.33328 Loop time of 137.099 on 1 procs for 1000 steps with 4000 atoms Performance: 0.630 ns/day, 38.083 hours/ns, 7.294 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 | 135.72 | 135.72 | 135.72 | 0.0 | 98.99 Neigh | 0.36017 | 0.36017 | 0.36017 | 0.0 | 0.26 Comm | 0.20898 | 0.20898 | 0.20898 | 0.0 | 0.15 Output | 0.00021979 | 0.00021979 | 0.00021979 | 0.0 | 0.00 Modify | 0.70515 | 0.70515 | 0.70515 | 0.0 | 0.51 Other | | 0.1062 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8302.00 ave 8302 max 8302 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: 941956.0 ave 941956 max 941956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941956 Ave neighs/atom = 235.48900 Neighbor list builds = 3 Dangerous builds = 0 124138.679986694 LAMMPS calculation completed 0763 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes StEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7846.6437 -7846.6437 -7999.866 -7999.866 296.41887 296.41887 123772.44 123772.44 -64.339165 -64.339165 15000 -7849.2162 -7849.2162 -8002.5027 -8002.5027 296.54313 296.54313 123666.45 123666.45 249.1321 249.1321 Loop time of 141.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.611 ns/day, 39.256 hours/ns, 7.076 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 | 140.03 | 140.03 | 140.03 | 0.0 | 99.09 Neigh | 0.25322 | 0.25322 | 0.25322 | 0.0 | 0.18 Comm | 0.21246 | 0.21246 | 0.21246 | 0.0 | 0.15 Output | 0.00017914 | 0.00017914 | 0.00017914 | 0.0 | 0.00 Modify | 0.71744 | 0.71744 | 0.71744 | 0.0 | 0.51 Other | | 0.1051 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286.00 ave 8286 max 8286 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: 944178.0 ave 944178 max 944178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944178 Ave neighs/atom = 236.04450 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 292.74109741335, Press = 0.875949654303338 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7849.2162 -7849.2162 -8002.5027 -8002.5027 296.54313 296.54313 123666.45 123666.45 249.1321 249.1321 16000 -7849.3815 -7849.3815 -7999.5922 -7999.5922 290.59291 290.59291 123816.4 123816.4 -248.8533 -248.8533 Loop time of 142.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.606 ns/day, 39.620 hours/ns, 7.011 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 | 141.22 | 141.22 | 141.22 | 0.0 | 99.01 Neigh | 0.37111 | 0.37111 | 0.37111 | 0.0 | 0.26 Comm | 0.21476 | 0.21476 | 0.21476 | 0.0 | 0.15 Output | 0.00017809 | 0.00017809 | 0.00017809 | 0.0 | 0.00 Modify | 0.72701 | 0.72701 | 0.72701 | 0.0 | 0.51 Other | | 0.1041 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8281.00 ave 8281 max 8281 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: 942134.0 ave 942134 max 942134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942134 Ave neighs/atom = 235.53350 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.783121768318, Press = 1.34115753284984 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7849.3815 -7849.3815 -7999.5922 -7999.5922 290.59291 290.59291 123816.4 123816.4 -248.8533 -248.8533 17000 -7851.1222 -7851.1222 -8002.7812 -8002.7812 293.3947 293.3947 123773.94 123773.94 -268.82794 -268.82794 Loop time of 146.101 on 1 procs for 1000 steps with 4000 atoms Performance: 0.591 ns/day, 40.584 hours/ns, 6.845 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 | 144.67 | 144.67 | 144.67 | 0.0 | 99.02 Neigh | 0.37218 | 0.37218 | 0.37218 | 0.0 | 0.25 Comm | 0.2149 | 0.2149 | 0.2149 | 0.0 | 0.15 Output | 0.00017646 | 0.00017646 | 0.00017646 | 0.0 | 0.00 Modify | 0.7367 | 0.7367 | 0.7367 | 0.0 | 0.50 Other | | 0.1045 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8273.00 ave 8273 max 8273 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: 942454.0 ave 942454 max 942454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942454 Ave neighs/atom = 235.61350 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.805646652735, Press = -0.688969344776204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7851.1222 -7851.1222 -8002.7812 -8002.7812 293.3947 293.3947 123773.94 123773.94 -268.82794 -268.82794 18000 -7853.3814 -7853.3814 -8001.5987 -8001.5987 286.73639 286.73639 123628.94 123628.94 363.4951 363.4951 Loop time of 142.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.606 ns/day, 39.605 hours/ns, 7.014 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 | 141.16 | 141.16 | 141.16 | 0.0 | 99.01 Neigh | 0.37184 | 0.37184 | 0.37184 | 0.0 | 0.26 Comm | 0.213 | 0.213 | 0.213 | 0.0 | 0.15 Output | 0.00017932 | 0.00017932 | 0.00017932 | 0.0 | 0.00 Modify | 0.7249 | 0.7249 | 0.7249 | 0.0 | 0.51 Other | | 0.1047 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8307.00 ave 8307 max 8307 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: 944178.0 ave 944178 max 944178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944178 Ave neighs/atom = 236.04450 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.821013330012, Press = 2.35558927769915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7853.3814 -7853.3814 -8001.5987 -8001.5987 286.73639 286.73639 123628.94 123628.94 363.4951 363.4951 19000 -7854.5866 -7854.5866 -8005.7255 -8005.7255 292.38841 292.38841 123793.55 123793.55 -453.09597 -453.09597 Loop time of 137.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.627 ns/day, 38.296 hours/ns, 7.253 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 | 136.37 | 136.37 | 136.37 | 0.0 | 98.91 Neigh | 0.47872 | 0.47872 | 0.47872 | 0.0 | 0.35 Comm | 0.21094 | 0.21094 | 0.21094 | 0.0 | 0.15 Output | 0.00017732 | 0.00017732 | 0.00017732 | 0.0 | 0.00 Modify | 0.70596 | 0.70596 | 0.70596 | 0.0 | 0.51 Other | | 0.1036 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271.00 ave 8271 max 8271 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: 942906.0 ave 942906 max 942906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942906 Ave neighs/atom = 235.72650 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.836803565783, Press = -0.156350473471922 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7854.5866 -7854.5866 -8005.7255 -8005.7255 292.38841 292.38841 123793.55 123793.55 -453.09597 -453.09597 20000 -7848.14 -7848.14 -8001.1528 -8001.1528 296.01372 296.01372 123709.4 123709.4 126.44951 126.44951 Loop time of 139.114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.621 ns/day, 38.643 hours/ns, 7.188 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 | 137.72 | 137.72 | 137.72 | 0.0 | 99.00 Neigh | 0.36855 | 0.36855 | 0.36855 | 0.0 | 0.26 Comm | 0.21096 | 0.21096 | 0.21096 | 0.0 | 0.15 Output | 0.00018053 | 0.00018053 | 0.00018053 | 0.0 | 0.00 Modify | 0.71176 | 0.71176 | 0.71176 | 0.0 | 0.51 Other | | 0.1036 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8301.00 ave 8301 max 8301 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: 943352.0 ave 943352 max 943352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943352 Ave neighs/atom = 235.83800 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.863118301203, Press = -0.106969152625861 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7848.14 -7848.14 -8001.1528 -8001.1528 296.01372 296.01372 123709.4 123709.4 126.44951 126.44951 21000 -7851.497 -7851.497 -8003.4039 -8003.4039 293.87425 293.87425 123565.65 123565.65 580.7907 580.7907 Loop time of 138.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.622 ns/day, 38.572 hours/ns, 7.202 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 | 137.47 | 137.47 | 137.47 | 0.0 | 99.00 Neigh | 0.35998 | 0.35998 | 0.35998 | 0.0 | 0.26 Comm | 0.20907 | 0.20907 | 0.20907 | 0.0 | 0.15 Output | 0.00017888 | 0.00017888 | 0.00017888 | 0.0 | 0.00 Modify | 0.71616 | 0.71616 | 0.71616 | 0.0 | 0.52 Other | | 0.1036 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8298.00 ave 8298 max 8298 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: 942800.0 ave 942800 max 942800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942800 Ave neighs/atom = 235.70000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.910287000506, Press = 0.398355239782623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7851.497 -7851.497 -8003.4039 -8003.4039 293.87425 293.87425 123565.65 123565.65 580.7907 580.7907 22000 -7854.246 -7854.246 -8004.6642 -8004.6642 290.9943 290.9943 123778.62 123778.62 -398.9051 -398.9051 Loop time of 139.411 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.725 hours/ns, 7.173 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 | 138.02 | 138.02 | 138.02 | 0.0 | 99.00 Neigh | 0.36916 | 0.36916 | 0.36916 | 0.0 | 0.26 Comm | 0.2102 | 0.2102 | 0.2102 | 0.0 | 0.15 Output | 0.00023568 | 0.00023568 | 0.00023568 | 0.0 | 0.00 Modify | 0.71051 | 0.71051 | 0.71051 | 0.0 | 0.51 Other | | 0.1039 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8284.00 ave 8284 max 8284 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: 943174.0 ave 943174 max 943174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943174 Ave neighs/atom = 235.79350 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.895144938772, Press = -0.12509954139248 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7854.246 -7854.246 -8004.6642 -8004.6642 290.9943 290.9943 123778.62 123778.62 -398.9051 -398.9051 23000 -7848.0258 -7848.0258 -7998.7693 -7998.7693 291.62359 291.62359 123643.68 123643.68 518.011 518.011 Loop time of 138.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.413 hours/ns, 7.231 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 | 136.89 | 136.89 | 136.89 | 0.0 | 98.99 Neigh | 0.37112 | 0.37112 | 0.37112 | 0.0 | 0.27 Comm | 0.20876 | 0.20876 | 0.20876 | 0.0 | 0.15 Output | 0.00017853 | 0.00017853 | 0.00017853 | 0.0 | 0.00 Modify | 0.7116 | 0.7116 | 0.7116 | 0.0 | 0.51 Other | | 0.1041 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8269.00 ave 8269 max 8269 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: 944466.0 ave 944466 max 944466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944466 Ave neighs/atom = 236.11650 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.8103882785, Press = 0.271673016536262 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7848.0258 -7848.0258 -7998.7693 -7998.7693 291.62359 291.62359 123643.68 123643.68 518.011 518.011 24000 -7847.6008 -7847.6008 -7999.4945 -7999.4945 293.84864 293.84864 123824.05 123824.05 -224.55624 -224.55624 Loop time of 139.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.621 ns/day, 38.627 hours/ns, 7.191 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 | 137.66 | 137.66 | 137.66 | 0.0 | 99.00 Neigh | 0.37321 | 0.37321 | 0.37321 | 0.0 | 0.27 Comm | 0.21029 | 0.21029 | 0.21029 | 0.0 | 0.15 Output | 0.00022303 | 0.00022303 | 0.00022303 | 0.0 | 0.00 Modify | 0.70986 | 0.70986 | 0.70986 | 0.0 | 0.51 Other | | 0.1035 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8267.00 ave 8267 max 8267 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: 942978.0 ave 942978 max 942978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942978 Ave neighs/atom = 235.74450 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.763692004181, Press = 0.60749798259445 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7847.6008 -7847.6008 -7999.4945 -7999.4945 293.84864 293.84864 123824.05 123824.05 -224.55624 -224.55624 25000 -7850.117 -7850.117 -7999.7163 -7999.7163 289.40989 289.40989 123728.81 123728.81 109.20248 109.20248 Loop time of 137.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.331 hours/ns, 7.247 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 | 136.59 | 136.59 | 136.59 | 0.0 | 98.99 Neigh | 0.37134 | 0.37134 | 0.37134 | 0.0 | 0.27 Comm | 0.20955 | 0.20955 | 0.20955 | 0.0 | 0.15 Output | 0.00017899 | 0.00017899 | 0.00017899 | 0.0 | 0.00 Modify | 0.7116 | 0.7116 | 0.7116 | 0.0 | 0.52 Other | | 0.1044 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282.00 ave 8282 max 8282 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: 942890.0 ave 942890 max 942890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942890 Ave neighs/atom = 235.72250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.843942823327, Press = -1.11906959375895 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7850.117 -7850.117 -7999.7163 -7999.7163 289.40989 289.40989 123728.81 123728.81 109.20248 109.20248 26000 -7852.8202 -7852.8202 -8001.9263 -8001.9263 288.45583 288.45583 123807.58 123807.58 -334.61736 -334.61736 Loop time of 140.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.954 hours/ns, 7.131 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 | 138.83 | 138.83 | 138.83 | 0.0 | 99.00 Neigh | 0.37255 | 0.37255 | 0.37255 | 0.0 | 0.27 Comm | 0.21146 | 0.21146 | 0.21146 | 0.0 | 0.15 Output | 0.00017651 | 0.00017651 | 0.00017651 | 0.0 | 0.00 Modify | 0.71929 | 0.71929 | 0.71929 | 0.0 | 0.51 Other | | 0.1042 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8290.00 ave 8290 max 8290 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: 944088.0 ave 944088 max 944088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944088 Ave neighs/atom = 236.02200 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.850999917811, Press = 0.893965209725696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7852.8202 -7852.8202 -8001.9263 -8001.9263 288.45583 288.45583 123807.58 123807.58 -334.61736 -334.61736 27000 -7849.205 -7849.205 -8001.7027 -8001.7027 295.01724 295.01724 123660.4 123660.4 219.15742 219.15742 Loop time of 137.417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.171 hours/ns, 7.277 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 | 136.03 | 136.03 | 136.03 | 0.0 | 98.99 Neigh | 0.36269 | 0.36269 | 0.36269 | 0.0 | 0.26 Comm | 0.21014 | 0.21014 | 0.21014 | 0.0 | 0.15 Output | 0.00022701 | 0.00022701 | 0.00022701 | 0.0 | 0.00 Modify | 0.70585 | 0.70585 | 0.70585 | 0.0 | 0.51 Other | | 0.1038 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8270.00 ave 8270 max 8270 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: 944702.0 ave 944702 max 944702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944702 Ave neighs/atom = 236.17550 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.850915722333, Press = -0.550552314594601 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7849.205 -7849.205 -8001.7027 -8001.7027 295.01724 295.01724 123660.4 123660.4 219.15742 219.15742 28000 -7853.0647 -7853.0647 -8005.7002 -8005.7002 295.2839 295.2839 123662.13 123662.13 59.418393 59.418393 Loop time of 135.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.638 ns/day, 37.646 hours/ns, 7.379 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 | 134.15 | 134.15 | 134.15 | 0.0 | 98.98 Neigh | 0.36434 | 0.36434 | 0.36434 | 0.0 | 0.27 Comm | 0.20771 | 0.20771 | 0.20771 | 0.0 | 0.15 Output | 0.00017779 | 0.00017779 | 0.00017779 | 0.0 | 0.00 Modify | 0.70409 | 0.70409 | 0.70409 | 0.0 | 0.52 Other | | 0.1028 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8298.00 ave 8298 max 8298 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: 942890.0 ave 942890 max 942890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942890 Ave neighs/atom = 235.72250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.905858026103, Press = 0.684221880495749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7853.0647 -7853.0647 -8005.7002 -8005.7002 295.2839 295.2839 123662.13 123662.13 59.418393 59.418393 29000 -7849.5499 -7849.5499 -8000.3002 -8000.3002 291.63676 291.63676 123791.55 123791.55 -130.68436 -130.68436 Loop time of 139.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.822 hours/ns, 7.155 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 | 138.35 | 138.35 | 138.35 | 0.0 | 98.99 Neigh | 0.37434 | 0.37434 | 0.37434 | 0.0 | 0.27 Comm | 0.2122 | 0.2122 | 0.2122 | 0.0 | 0.15 Output | 0.00022728 | 0.00022728 | 0.00022728 | 0.0 | 0.00 Modify | 0.71641 | 0.71641 | 0.71641 | 0.0 | 0.51 Other | | 0.1037 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8304.00 ave 8304 max 8304 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: 943804.0 ave 943804 max 943804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943804 Ave neighs/atom = 235.95100 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.932521079532, Pres12.771713677052, Press = -0.872148326080943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7831.3265 -7831.3265 -7989.935 -7989.935 306.8388 306.8388 124040.3 124040.3 -533.28989 -533.28989 30000 -7830.5014 -7830.5014 -7992.1078 -7992.1078 312.63835 312.63835 123798.11 123798.11 231.53105 231.53105 Loop time of 138.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.437 hours/ns, 7.227 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 | 136.96 | 136.96 | 136.96 | 0.0 | 98.98 Neigh | 0.38634 | 0.38634 | 0.38634 | 0.0 | 0.28 Comm | 0.21153 | 0.21153 | 0.21153 | 0.0 | 0.15 Output | 0.00017631 | 0.00017631 | 0.00017631 | 0.0 | 0.00 Modify | 0.71004 | 0.71004 | 0.71004 | 0.0 | 0.51 Other | | 0.1036 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286.00 ave 8286 max 8286 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: 942220.0 ave 942220 max 942220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942220 Ave neighs/atom = 235.55500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.763607987424, Press = -0.925099509909104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7830.5014 -7830.5014 -7992.1078 -7992.1078 312.63835 312.63835 123798.11 123798.11 231.53105 231.53105 31000 -7827.6801 -7827.6801 -7987.683 -7987.683 309.53654 309.53654 123894.05 123894.05 229.29431 229.29431 Loop time of 138.087 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.357 hours/ns, 7.242 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 | 136.69 | 136.69 | 136.69 | 0.0 | 98.99 Neigh | 0.37106 | 0.37106 | 0.37106 | 0.0 | 0.27 Comm | 0.21122 | 0.21122 | 0.21122 | 0.0 | 0.15 Output | 0.00018095 | 0.00018095 | 0.00018095 | 0.0 | 0.00 Modify | 0.7129 | 0.7129 | 0.7129 | 0.0 | 0.52 Other | | 0.1033 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279.00 ave 8279 max 8279 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: 942852.0 ave 942852 max 942852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942852 Ave neighs/atom = 235.71300 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.726111461153, Press = -0.736728050536438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7827.6801 -7827.6801 -7987.683 -7987.683 309.53654 309.53654 123894.05 123894.05 229.29431 229.29431 32000 -7824.2283 -7824.2283 -7986.8749 -7986.8749 314.65093 314.65093 123918.85 123918.85 176.87977 176.87977 Loop time of 134.019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.227 hours/ns, 7.462 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 | 132.65 | 132.65 | 132.65 | 0.0 | 98.98 Neigh | 0.35871 | 0.35871 | 0.35871 | 0.0 | 0.27 Comm | 0.20694 | 0.20694 | 0.20694 | 0.0 | 0.15 Output | 0.00017965 | 0.00017965 | 0.00017965 | 0.0 | 0.00 Modify | 0.69608 | 0.69608 | 0.69608 | 0.0 | 0.52 Other | | 0.1043 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8297.00 ave 8297 max 8297 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: 943770.0 ave 943770 max 943770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943770 Ave neighs/atom = 235.94250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.69422361731, Press = -0.309525059056467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7824.2283 -7824.2283 -7986.8749 -7986.8749 314.65093 314.65093 123918.85 123918.85 176.87977 176.87977 33000 -7825.6268 -7825.6268 -7989.7797 -7989.7797 317.5649 317.5649 124037.66 124037.66 -458.55439 -458.55439 Loop time of 139.992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.887 hours/ns, 7.143 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 | 138.45 | 138.45 | 138.45 | 0.0 | 98.90 Neigh | 0.49255 | 0.49255 | 0.49255 | 0.0 | 0.35 Comm | 0.21508 | 0.21508 | 0.21508 | 0.0 | 0.15 Output | 0.00017528 | 0.00017528 | 0.00017528 | 0.0 | 0.00 Modify | 0.72611 | 0.72611 | 0.72611 | 0.0 | 0.52 Other | | 0.1047 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8295.00 ave 8295 max 8295 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: 942460.0 ave 942460 max 942460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942460 Ave neighs/atom = 235.61500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.686995081327, Press = -0.78512117307686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7825.6268 -7825.6268 -7989.7797 -7989.7797 317.5649 317.5649 124037.66 124037.66 -458.55439 -458.55439 34000 -7828.8509 -7828.8509 -7991.1477 -7991.1477 313.97412 313.97412 123928.66 123928.66 -125.97788 -125.97788 Loop time of 133.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.648 ns/day, 37.014 hours/ns, 7.505 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 | 131.88 | 131.88 | 131.88 | 0.0 | 98.97 Neigh | 0.36106 | 0.36106 | 0.36106 | 0.0 | 0.27 Comm | 0.20843 | 0.20843 | 0.20843 | 0.0 | 0.16 Output | 0.0001702 | 0.0001702 | 0.0001702 | 0.0 | 0.00 Modify | 0.70091 | 0.70091 | 0.70091 | 0.0 | 0.53 Other | | 0.1033 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8298.00 ave 8298 max 8298 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: 942420.0 ave 942420 max 942420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942420 Ave neighs/atom = 235.60500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.720101789035, Press = -1.51788806127241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7828.8509 -7828.8509 -7991.1477 -7991.1477 313.97412 313.97412 123928.66 123928.66 -125.97788 -125.97788 35000 -7832.6391 -7832.6391 -7991.8562 -7991.8562 308.01634 308.01634 123762.07 123762.07 550.9598 550.9598 Loop time of 137.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.627 ns/day, 38.293 hours/ns, 7.254 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 | 136.34 | 136.34 | 136.34 | 0.0 | 98.90 Neigh | 0.47894 | 0.47894 | 0.47894 | 0.0 | 0.35 Comm | 0.2127 | 0.2127 | 0.2127 | 0.0 | 0.15 Output | 0.00021561 | 0.00021561 | 0.00021561 | 0.0 | 0.00 Modify | 0.71437 | 0.71437 | 0.71437 | 0.0 | 0.52 Other | | 0.1034 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8321.00 ave 8321 max 8321 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: 942744.0 ave 942744 max 942744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942744 Ave neighs/atom = 235.68600 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.763475248052, Press = -0.702398320876031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7832.6391 -7832.6391 -7991.8562 -7991.8562 308.01634 308.01634 123762.07 123762.07 550.9598 550.9598 36000 -7829.3632 -7829.3632 -7991.1994 -7991.1994 313.08298 313.08298 123803.47 123803.47 399.21408 399.21408 Loop time of 134.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.463 hours/ns, 7.415 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 | 133.37 | 133.37 | 133.37 | 0.0 | 98.89 Neigh | 0.4793 | 0.4793 | 0.4793 | 0.0 | 0.36 Comm | 0.2107 | 0.2107 | 0.2107 | 0.0 | 0.16 Output | 0.00022865 | 0.00022865 | 0.00022865 | 0.0 | 0.00 Modify | 0.70162 | 0.70162 | 0.70162 | 0.0 | 0.52 Other | | 0.1033 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8297.00 ave 8297 max 8297 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: 944186.0 ave 944186 max 944186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944186 Ave neighs/atom = 236.04650 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.781093987456, Press = 0.257217107345211 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7829.3632 -7829.3632 -7991.1994 -7991.1994 313.08298 313.08298 123803.47 123803.47 399.21408 399.21408 37000 -7820.1731 -7820.1731 -7983.7241 -7983.7241 316.40056 316.40056 124238.35 124238.35 -888.46747 -888.46747 Loop time of 136.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.925 hours/ns, 7.324 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 | 135.13 | 135.13 | 135.13 | 0.0 | 98.97 Neigh | 0.37771 | 0.37771 | 0.37771 | 0.0 | 0.28 Comm | 0.21013 | 0.21013 | 0.21013 | 0.0 | 0.15 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.70784 | 0.70784 | 0.70784 | 0.0 | 0.52 Other | | 0.1045 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8331.00 ave 8331 max 8331 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: 942492.0 ave 942492 max 942492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942492 Ave neighs/atom = 235.62300 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.776451847531, Press = -0.52042212754651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7820.1731 -7820.1731 -7983.7241 -7983.7241 316.40056 316.40056 124238.35 124238.35 -888.46747 -888.46747 38000 -7827.8849 -7827.8849 -7987.9773 -7987.9773 309.70949 309.70949 123993.03 123993.03 -170.88141 -170.88141 Loop time of 133.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.086 hours/ns, 7.490 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 | 132.11 | 132.11 | 132.11 | 0.0 | 98.95 Neigh | 0.38792 | 0.38792 | 0.38792 | 0.0 | 0.29 Comm | 0.20882 | 0.20882 | 0.20882 | 0.0 | 0.16 Output | 0.00017573 | 0.00017573 | 0.00017573 | 0.0 | 0.00 Modify | 0.69757 | 0.69757 | 0.69757 | 0.0 | 0.52 Other | | 0.1047 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289.00 ave 8289 max 8289 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: 942076.0 ave 942076 max 942076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942076 Ave neighs/atom = 235.51900 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.784848736856, Press = -0.947514483732968 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7827.8849 -7827.8849 -7987.9773 -7987.9773 309.70949 309.70949 123993.03 123993.03 -170.88141 -170.88141 39000 -7825.8928 -7825.8928 -7987.2778 -7987.2778 312.2102 312.2102 123913.57 123913.57 136.8106 136.8106 Loop time of 134.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.644 ns/day, 37.278 hours/ns, 7.452 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 | 132.82 | 132.82 | 132.82 | 0.0 | 98.97 Neigh | 0.36185 | 0.36185 | 0.36185 | 0.0 | 0.27 Comm | 0.2087 | 0.2087 | 0.2087 | 0.0 | 0.16 Output | 0.00022492 | 0.00022492 | 0.00022492 | 0.0 | 0.00 Modify | 0.70109 | 0.70109 | 0.70109 | 0.0 | 0.52 Other | | 0.1042 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8319.00 ave 8319 max 8319 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: 942700.0 ave 942700 max 942700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942700 Ave neighs/atom = 235.67500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.776119363469, Press = -0.633810824140913 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7825.8928 -7825.8928 -7987.2778 -7987.2778 312.2102 312.2102 123913.57 123913.57 136.8106 136.8106 40000 -7837.0458 -7837.0458 -7996.7612 -7996.7612 308.98028 308.98028 123714 123714 435.63374 435.63374 Loop time of 134.716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.421 hours/ns, 7.423 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 | 133.34 | 133.34 | 133.34 | 0.0 | 98.98 Neigh | 0.36016 | 0.36016 | 0.36016 | 0.0 | 0.27 Comm | 0.21124 | 0.21124 | 0.21124 | 0.0 | 0.16 Output | 0.00022707 | 0.00022707 | 0.00022707 | 0.0 | 0.00 Modify | 0.69973 | 0.69973 | 0.69973 | 0.0 | 0.52 Other | | 0.1037 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282.00 ave 8282 max 8282 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: 942966.0 ave 942966 max 942966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942966 Ave neighs/atom = 235.74150 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.778507856304, Press = -0.634606400234465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7837.0458 -7837.0458 -7996.7612 -7996.7612 308.98028 308.98028 123714 123714 435.63374 435.63374 41000 -7829.4629 -7829.4629 -7989.6608 -7989.6608 309.91363 309.91363 123812.2 123812.2 421.10789 421.10789 Loop time of 132.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.860 hours/ns, 7.536 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 | 131.33 | 131.33 | 131.33 | 0.0 | 98.97 Neigh | 0.35898 | 0.35898 | 0.35898 | 0.0 | 0.27 Comm | 0.20809 | 0.20809 | 0.20809 | 0.0 | 0.16 Output | 0.00022559 | 0.00022559 | 0.00022559 | 0.0 | 0.00 Modify | 0.69443 | 0.69443 | 0.69443 | 0.0 | 0.52 Other | | 0.1038 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8299.00 ave 8299 max 8299 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: 942156.0 ave 942156 max 942156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942156 Ave neighs/atom = 235.53900 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.770608260043, Press = -0.240386317775768 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7829.4629 -7829.4629 -7989.6608 -7989.6608 309.91363 309.91363 123812.2 123812.2 421.10789 421.10789 42000 -7829.1969 -7829.1969 -7990.9274 -7990.9274 312.87855 312.87855 123944.83 123944.83 -130.73243 -130.73243 Loop time of 132.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.754 hours/ns, 7.558 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 | 130.96 | 130.96 | 130.96 | 0.0 | 98.97 Neigh | 0.35827 | 0.35827 | 0.35827 | 0.0 | 0.27 Comm | 0.20693 | 0.20693 | 0.20693 | 0.0 | 0.16 Output | 0.00017797 | 0.00017797 | 0.00017797 | 0.0 | 0.00 Modify | 0.68774 | 0.68774 | 0.68774 | 0.0 | 0.52 Other | | 0.1037 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8316.00 ave 8316 max 8316 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: 942280.0 ave 942280 max 942280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942280 Ave neighs/atom = 235.57000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.799063052141, Press = -0.415367035032023 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7829.1969 -7829.1969 -7990.9274 -7990.9274 312.87855 312.87855 123944.83 123944.83 -130.73243 -130.73243 43000 -7826.9573 -7826.9573 -7988.1855 -7988.1855 311.90694 311.90694 123948.88 123948.88 -17.019729 -17.019729 Loop time of 133.483 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.079 hours/ns, 7.492 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 | 132.09 | 132.09 | 132.09 | 0.0 | 98.95 Neigh | 0.38498 | 0.38498 | 0.38498 | 0.0 | 0.29 Comm | 0.20852 | 0.20852 | 0.20852 | 0.0 | 0.16 Output | 0.00017917 | 0.00017917 | 0.00017917 | 0.0 | 0.00 Modify | 0.69974 | 0.69974 | 0.69974 | 0.0 | 0.52 Other | | 0.1035 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8287.00 ave 8287 max 8287 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: 942292.0 ave 942292 max 942292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942292 Ave neighs/atom = 235.57300 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.799502102429, Press = -0.730799771617911 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7826.9573 -7826.9573 -7988.1855 -7988.1855 311.90694 311.90694 123948.88 123948.88 -17.019729 -17.019729 44000 -7825.7622 -7825.7622 -7986.5485 -7986.5485 311.05196 311.05196 123972.27 123972.27 -74.048017 -74.048017 Loop time of 133.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.142 hours/ns, 7.479 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 | 132.34 | 132.34 | 132.34 | 0.0 | 98.97 Neigh | 0.36092 | 0.36092 | 0.36092 | 0.0 | 0.27 Comm | 0.20921 | 0.20921 | 0.20921 | 0.0 | 0.16 Output | 0.00017663 | 0.00017663 | 0.00017663 | 0.0 | 0.00 Modify | 0.69842 | 0.69842 | 0.69842 | 0.0 | 0.52 Other | | 0.1036 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8318.00 ave 8318 max 8318 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: 942810.0 ave 942810 max 942810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942810 Ave neighs/atom = 235.70250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.832347396798, Press = -0.332769838376744 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7825.7622 -7825.7622 -7986.5485 -7986.5485 311.05196 311.05196 123972.27 123972.27 -74.048017 -74.048017 45000 -7825.484 -7825.484 -7987.887 -7987.887 314.17965 314.17965 124117.41 124117.41 -662.22003 -662.22003 Loop time of 132.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.846 hours/ns, 7.539 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 | 131.15 | 131.15 | 131.15 | 0.0 | 98.87 Neigh | 0.48756 | 0.48756 | 0.48756 | 0.0 | 0.37 Comm | 0.2075 | 0.2075 | 0.2075 | 0.0 | 0.16 Output | 0.00022457 | 0.00022457 | 0.00022457 | 0.0 | 0.00 Modify | 0.69501 | 0.69501 | 0.69501 | 0.0 | 0.52 Other | | 0.1037 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8275.00 ave 8275 max 8275 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: 942088.0 ave 942088 max 942088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942088 Ave neighs/atom = 235.52200 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.848659778186, Press = -0.552238085027845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7825.484 -7825.484 -7987.887 -7987.887 314.17965 314.17965 124117.41 124117.41 -662.22003 -662.22003 46000 -7824.1419 -7824.1419 -7983.7515 -7983.7515 308.77551 308.77551 124018.37 124018.37 -76.426498 -76.426498 Loop time of 135.749 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.708 hours/ns, 7.367 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 | 134.24 | 134.24 | 134.24 | 0.0 | 98.89 Neigh | 0.48114 | 0.48114 | 0.48114 | 0.0 | 0.35 Comm | 0.21292 | 0.21292 | 0.21292 | 0.0 | 0.16 Output | 0.00017488 | 0.00017488 | 0.00017488 | 0.0 | 0.00 Modify | 0.70904 | 0.70904 | 0.70904 | 0.0 | 0.52 Other | | 0.1046 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8291.00 ave 8291 max 8291 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: 941674.0 ave 941674 max 941674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941674 Ave neighs/atom = 235.41850 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.852582301245, Press = -0.688089621060967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7824.1419 -7824.1419 -7983.7515 -7983.7515 308.77551 308.77551 124018.37 124018.37 -76.426498 -76.426498 47000 -7826.2962 -7826.2962 -7990.4229 -7990.4229 317.51438 317.51438 123881.47 123881.47 195.93167 195.93167 Loop time of 132.396 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.777 hours/ns, 7.553 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 | 130.89 | 130.89 | 130.89 | 0.0 | 98.86 Neigh | 0.49302 | 0.49302 | 0.49302 | 0.0 | 0.37 Comm | 0.20909 | 0.20909 | 0.20909 | 0.0 | 0.16 Output | 0.00017478 | 0.00017478 | 0.00017478 | 0.0 | 0.00 Modify | 0.69779 | 0.69779 | 0.69779 | 0.0 | 0.53 Other | | 0.1034 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8287.00 ave 8287 max 8287 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: 942524.0 ave 942524 max 942524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942524 Ave neighs/atom = 235.63100 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.843878068028, Press = -0.364234796356826 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7826.2962 -7826.2962 -7990.4229 -7990.4229 317.51438 317.51438 123881.47 123881.47 195.93167 195.93167 48000 -7825.6296 -7825.6296 -7988.6986 -7988.6986 315.46793 315.46793 123924.31 123924.31 113.38486 113.38486 Loop time of 135.396 on 1 procs for 1000 steps with 4000 atoms Performance: 0.638 ns/day, 37.610 hours/ns, 7.386 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 | 133.9 | 133.9 | 133.9 | 0.0 | 98.89 Neigh | 0.47884 | 0.47884 | 0.47884 | 0.0 | 0.35 Comm | 0.21088 | 0.21088 | 0.21088 | 0.0 | 0.16 Output | 0.00017448 | 0.00017448 | 0.00017448 | 0.0 | 0.00 Modify | 0.70661 | 0.70661 | 0.70661 | 0.0 | 0.52 Other | | 0.1043 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8302.00 ave 8302 max 8302 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: 942180.0 ave 942180 max 942180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942180 Ave neighs/atom = 235.54500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.89172394144, Press = -0.350089824988246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7825.6296 -7825.6296 -7988.6986 -7988.6986 315.46793 315.46793 123924.31 123924.31 113.38486 113.38486 49000 -7835.5034 -7835.5034 -7993.4908 -7993.4908 305.63727 305.63727 123782.69 123782.69 269.29569 269.29569 Loop time of 129.049 on 1 procs for 1000 steps with 4000 atoms Performance: 0.670 ns/day, 35.847 hours/ns, 7.749 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 | 127.58 | 127.58 | 127.58 | 0.0 | 98.86 Neigh | 0.48016 | 0.48016 | 0.48016 | 0.0 | 0.37 Comm | 0.20582 | 0.20582 | 0.20582 | 0.0 | 0.16 Output | 0.00017916 | 0.00017916 | 0.00017916 | 0.0 | 0.00 Modify | 0.67925 | 0.67925 | 0.67925 | 0.0 | 0.53 Other | | 0.1034 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8327.00 ave 8327 max 8327 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: 943996.0 ave 943996 max 943996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943996 Ave neighs/atom = 235.99900 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.868323810994, Press = -0.0668463936298661 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7835.5034 -7835.5034 -7993.4908 -7993.4908 305.63727 305.63727 123782.69 123782.69 269.29569 269.29569 50000 -7826.097 -7826.097 -7989.1785 -7989.1785 315.49215 315.49215 124078.17 124078.17 -530.23096 -530.23096 Loop time of 132.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.741 hours/ns, 7.560 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 | 130.86 | 130.86 | 130.86 | 0.0 | 98.94 Neigh | 0.38863 | 0.38863 | 0.38863 | 0.0 | 0.29 Comm | 0.20714 | 0.20714 | 0.20714 | 0.0 | 0.16 Output | 0.00022806 | 0.00022806 | 0.00022806 | 0.0 | 0.00 Modify | 0.70334 | 0.70334 | 0.70334 | 0.0 | 0.53 Other | | 0.1037 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8314.00 ave 8314 max 8314 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: 943160.0 ave 943160 max 943160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943160 Ave neighs/atom = 235.79000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.860090132227, Press = -0.114447846141539 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7826.097 -7826.097 -7989.1785 -7989.1785 315.49215 315.49215 124078.17 124078.17 -530.23096 -530.23096 51000 -7829.7533 -7829.7533 -7990.4221 -7990.4221 310.82473 310.82473 124062.58 124062.58 -624.77631 -624.77631 Loop time of 129.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 35.979 hours/ns, 7.721 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 | 128.05 | 128.05 | 128.05 | 0.0 | 98.86 Neigh | 0.48048 | 0.48048 | 0.48048 | 0.0 | 0.37 Comm | 0.20616 | 0.20616 | 0.20616 | 0.0 | 0.16 Output | 0.00017747 | 0.00017747 | 0.00017747 | 0.0 | 0.00 Modify | 0.68085 | 0.68085 | 0.68085 | 0.0 | 0.53 Other | | 0.1038 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8292.00 ave 8292 max 8292 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: 942996.0 ave 942996 max 942996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942996 Ave neighs/atom = 235.74900 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.861826733298, Press = -1.15774693812261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7829.7533 -7829.7533 -7990.4221 -7990.4221 310.82473 310.82473 124062.58 124062.58 -624.77631 -624.77631 52000 -7825.0079 -7825.0079 -7988.7769 -7988.7769 316.82234 316.82234 123803.32 123803.32 502.29717 502.29717 Loop time of 134.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.644 ns/day, 37.272 hours/ns, 7.453 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 | 132.68 | 132.68 | 132.68 | 0.0 | 98.88 Neigh | 0.48287 | 0.48287 | 0.48287 | 0.0 | 0.36 Comm | 0.21159 | 0.21159 | 0.21159 | 0.0 | 0.16 Output | 0.00017852 | 0.00017852 | 0.00017852 | 0.0 | 0.00 Modify | 0.70549 | 0.70549 | 0.70549 | 0.0 | 0.53 Other | | 0.1043 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8275.00 ave 8275 max 8275 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: 941632.0 ave 941632 max 941632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941632 Ave neighs/atom = 235.40800 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.890408943148, Press = -0.399670664626453 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7825.0079 -7825.0079 -7988.7769 -7988.7769 316.82234 316.82234 123803.32 123803.32 502.29717 502.29717 53000 -7829.5848 -7829.5848 -7992.0244 -7992.0244 314.25034 314.25034 123814.76 123814.76 243.21963 243.21963 Loop time of 133.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.189 hours/ns, 7.469 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 | 132.39 | 132.39 | 132.39 | 0.0 | 98.88 Neigh | 0.47901 | 0.47901 | 0.47901 | 0.0 | 0.36 Comm | 0.2109 | 0.2109 | 0.2109 | 0.0 | 0.16 Output | 0.00017618 | 0.00017618 | 0.00017618 | 0.0 | 0.00 Modify | 0.69958 | 0.69958 | 0.69958 | 0.0 | 0.52 Other | | 0.1033 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8276.00 ave 8276 max 8276 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: 942616.0 ave 942616 max 942616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942616 Ave neighs/atom = 235.65400 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.894862730324, Press = -0.311253109946962 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7829.5848 -7829.5848 -7992.0244 -7992.0244 314.25034 314.25034 123814.76 123814.76 243.21963 243.21963 54000 -7822.3084 -7822.3084 -7987.3624 -7987.3624 319.30812 319.30812 123926.38 123926.38 68.624023 68.624023 Loop time of 130.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.661 ns/day, 36.307 hours/ns, 7.651 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 | 129.34 | 129.34 | 129.34 | 0.0 | 98.96 Neigh | 0.35945 | 0.35945 | 0.35945 | 0.0 | 0.28 Comm | 0.20754 | 0.20754 | 0.20754 | 0.0 | 0.16 Output | 0.00017561 | 0.00017561 | 0.00017561 | 0.0 | 0.00 Modify | 0.68974 | 0.68974 | 0.68974 | 0.0 | 0.53 Other | | 0.1036 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8283.00 ave 8283 max 8283 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: 942978.0 ave 942978 max 942978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942978 Ave neighs/atom = 235.74450 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.939956147325, Press = -0.305991895387783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7822.3084 -7822.3084 -7987.3624 -7987.3624 319.30812 319.30812 123926.38 123926.38 68.624023 68.624023 55000 -7824.4229 -7824.4229 -7986.9822 -7986.9822 314.48198 314.48198 123936.46 123936.46 76.927672 76.927672 Loop time of 132.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.916 hours/ns, 7.525 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 | 131.54 | 131.54 | 131.54 | 0.0 | 98.98 Neigh | 0.3591 | 0.3591 | 0.3591 | 0.0 | 0.27 Comm | 0.20642 | 0.20642 | 0.20642 | 0.0 | 0.16 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.6858 | 0.6858 | 0.6858 | 0.0 | 0.52 Other | | 0.1036 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8305.00 ave 8305 max 8305 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: 941814.0 ave 941814 max 941814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941814 Ave neighs/atom = 235.45350 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.929245844594, Press = -0.417544440031389 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7824.4229 -7824.4229 -7986.9822 -7986.9822 314.48198 314.48198 123936.46 123936.46 76.927672 76.927672 56000 -7832.9621 -7832.9621 -7990.634 -7990.634 305.0269 305.0269 123900.93 123900.93 21.799201 21.799201 Loop time of 130.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.661 ns/day, 36.301 hours/ns, 7.652 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 | 129.33 | 129.33 | 129.33 | 0.0 | 98.96 Neigh | 0.35964 | 0.35964 | 0.35964 | 0.0 | 0.28 Comm | 0.20567 | 0.20567 | 0.20567 | 0.0 | 0.16 Output | 0.0001778 | 0.0001778 | 0.0001778 | 0.0 | 0.00 Modify | 0.688 | 0.688 | 0.688 | 0.0 | 0.53 Other | | 0.1032 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8269.00 ave 8269 max 8269 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: 942466.0 ave 942466 max 942466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942466 Ave neighs/atom = 235.61650 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.934254372746, Press = 0.00946896665479274 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7832.9621 -7832.9621 -7990.634 -7990.634 305.0269 305.0269 123900.93 123900.93 21.799201 21.799201 57000 -7824.0215 -7824.0215 -7988.1746 -7988.1746 317.56528 317.56528 124190.79 124190.79 -942.36168 -942.36168 Loop time of 133.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.648 ns/day, 37.026 hours/ns, 7.502 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 | 131.8 | 131.8 | 131.8 | 0.0 | 98.88 Neigh | 0.47966 | 0.47966 | 0.47966 | 0.0 | 0.36 Comm | 0.21106 | 0.21106 | 0.21106 | 0.0 | 0.16 Output | 0.00017563 | 0.00017563 | 0.00017563 | 0.0 | 0.00 Modify | 0.69571 | 0.69571 | 0.69571 | 0.0 | 0.52 Other | | 0.1044 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8280.00 ave 8280 max 8280 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: 941386.0 ave 941386 max 941386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941386 Ave neighs/atom = 235.34650 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.954784726817, Press = -0.355488857552897 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7824.0215 -7824.0215 -7988.1746 -7988.1746 317.56528 317.56528 124190.79 124190.79 -942.36168 -942.36168 58000 -7823.4914 -7823.4914 -7986.1579 -7986.1579 314.68941 314.68941 123974.37 123974.37 -6.0303896 -6.0303896 Loop time of 134.369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.325 hours/ns, 7.442 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 | 132.99 | 132.99 | 132.99 | 0.0 | 98.98 Neigh | 0.35946 | 0.35946 | 0.35946 | 0.0 | 0.27 Comm | 0.20949 | 0.20949 | 0.20949 | 0.0 | 0.16 Output | 0.00023141 | 0.00023141 | 0.00023141 | 0.0 | 0.00 Modify | 0.70252 | 0.70252 | 0.70252 | 0.0 | 0.52 Other | | 0.1038 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8287.00 ave 8287 max 8287 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: 942650.0 ave 942650 max 942650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942650 Ave neighs/atom = 235.66250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.94128501757, Press = -0.765862569888273 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7823.4914 -7823.4914 -7986.1579 -7986.1579 314.68941 314.68941 123974.37 123974.37 -6.0303896 -6.0303896 59000 -7819.0623 -7819.0623 -7983.9907 -7983.9907 319.06515 319.06515 123900.01 123900.01 443.53271 443.53271 Loop time of 135.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.639 ns/day, 37.554 hours/ns, 7.397 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 | 133.79 | 133.79 | 133.79 | 0.0 | 98.96 Neigh | 0.37564 | 0.37564 | 0.37564 | 0.0 | 0.28 Comm | 0.21137 | 0.21137 | 0.21137 | 0.0 | 0.16 Output | 0.0021911 | 0.0021911 | 0.0021911 | 0.0 | 0.00 Modify | 0.71141 | 0.71141 | 0.71141 | 0.0 | 0.53 Other | | 0.1056 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271.00 ave 8271 max 8271 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: 942348.0 ave 942348 max 942348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942348 Ave neighs/atom = 235.58700 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.944560585221, Press = -0.512368610009108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7819.0623 -7819.0623 -7983.9907 -7983.9907 319.06515 319.06515 123900.01 123900.01 443.53271 443.53271 60000 -7828.8041 -7828.8041 -7988.8812 -7988.8812 309.68001 309.68001 123959.89 123959.89 -73.183101 -73.183101 Loop time of 140.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.613 ns/day, 39.143 hours/ns, 7.096 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 | 139.49 | 139.49 | 139.49 | 0.0 | 98.99 Neigh | 0.38687 | 0.38687 | 0.38687 | 0.0 | 0.27 Comm | 0.21584 | 0.21584 | 0.21584 | 0.0 | 0.15 Output | 0.00023184 | 0.00023184 | 0.00023184 | 0.0 | 0.00 Modify | 0.72326 | 0.72326 | 0.72326 | 0.0 | 0.51 Other | | 0.104 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8280.00 ave 8280 max 8280 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: 942422.0 ave 942422 max 942422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942422 Ave neighs/atom = 235.60550 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.962764414235, Press = -0.391760801615607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7828.8041 -7828.8041 -7988.8812 -7988.8812 309.68001 309.68001 123959.89 123959.89 -73.183101 -73.183101 61000 -7829.7881 -7829.7881 -7991.3424 -7991.3424 312.53776 312.53776 123731.72 123731.72 609.80969 609.80969 Loop time of 132.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.724 hours/ns, 7.564 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 | 130.83 | 130.83 | 130.83 | 0.0 | 98.96 Neigh | 0.35965 | 0.35965 | 0.35965 | 0.0 | 0.27 Comm | 0.20828 | 0.20828 | 0.20828 | 0.0 | 0.16 Output | 0.00017661 | 0.00017661 | 0.00017661 | 0.0 | 0.00 Modify | 0.70081 | 0.70081 | 0.70081 | 0.0 | 0.53 Other | | 0.1047 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8285.00 ave 8285 max 8285 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: 942580.0 ave 942580 max 942580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942580 Ave neighs/atom = 235.64500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.96261956219, Press = -0.685867161434432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7829.7881 -7829.7881 -7991.3424 -7991.3424 312.53776 312.53776 123731.72 123731.72 609.80969 609.80969 62000 -7825.5094 -7825.5094 -7990.6916 -7990.6916 319.55625 319.55625 123715.23 123715.23 813.96747 813.96747 Loop time of 140.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.983 hours/ns, 7.126 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 | 138.93 | 138.93 | 138.93 | 0.0 | 98.99 Neigh | 0.37297 | 0.37297 | 0.37297 | 0.0 | 0.27 Comm | 0.2107 | 0.2107 | 0.2107 | 0.0 | 0.15 Output | 0.00017868 | 0.00017868 | 0.00017868 | 0.0 | 0.00 Modify | 0.72408 | 0.72408 | 0.72408 | 0.0 | 0.52 Other | | 0.1033 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8291.00 ave 8291 max 8291 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: 943842.0 ave 943842 max 943842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943842 Ave neighs/atom = 235.96050 Neighbor list builds = 3 Dangerous builds = 0 123928.184686833 LAMMPS calculation completed