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 = 2.8809780 2.8809780 2.8809780 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809780 28.809780 28.809780) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809780 28.809780 28.809780) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23912.2161128496 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_880803040302_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8129.4205 -8129.4205 -8200 -8200 273.15 273.15 23912.216 23912.216 3152.6844 3152.6844 1000 -8056.6132 -8056.6132 -8127.3774 -8127.3774 273.86455 273.86455 24137.804 24137.804 565.04895 565.04895 Loop time of 104.702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.084 hours/ns, 9.551 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 | 104.17 | 104.17 | 104.17 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10193 | 0.10193 | 0.10193 | 0.0 | 0.10 Output | 0.00023261 | 0.00023261 | 0.00023261 | 0.0 | 0.00 Modify | 0.36822 | 0.36822 | 0.36822 | 0.0 | 0.35 Other | | 0.06127 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8056.6132 -8056.6132 -8127.3774 -8127.3774 273.86455 273.86455 24137.804 24137.804 565.04895 565.04895 2000 -8055.5508 -8055.5508 -8128.5099 -8128.5099 282.35913 282.35913 24168.113 24168.113 -1972.6561 -1972.6561 Loop time of 105.951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.431 hours/ns, 9.438 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 | 105.43 | 105.43 | 105.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098119 | 0.098119 | 0.098119 | 0.0 | 0.09 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.35941 | 0.35941 | 0.35941 | 0.0 | 0.34 Other | | 0.06133 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127974.0 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8055.5508 -8055.5508 -8128.5099 -8128.5099 282.35913 282.35913 24168.113 24168.113 -1972.6561 -1972.6561 3000 -8058.5909 -8058.5909 -8127.0696 -8127.0696 265.01955 265.01955 24141.842 24141.842 -207.20211 -207.20211 Loop time of 105.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.251 hours/ns, 9.496 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 | 104.79 | 104.79 | 104.79 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097547 | 0.097547 | 0.097547 | 0.0 | 0.09 Output | 0.00023711 | 0.00023711 | 0.00023711 | 0.0 | 0.00 Modify | 0.35386 | 0.35386 | 0.35386 | 0.0 | 0.34 Other | | 0.06119 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8047.7457 -8047.7457 -8124.0785 -8124.0785 295.41594 295.41594 24178.527 24178.527 -1845.3074 -1845.3074 4000 -8043.845 -8043.845 -8124.4005 -8124.4005 311.75789 311.75789 24152.024 24152.024 354.00348 354.00348 Loop time of 108.438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.122 hours/ns, 9.222 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 | 107.91 | 107.91 | 107.91 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.09 Output | 0.0002246 | 0.0002246 | 0.0002246 | 0.0 | 0.00 Modify | 0.36851 | 0.36851 | 0.36851 | 0.0 | 0.34 Other | | 0.06245 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127962.0 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8043.845 -8043.845 -8124.4005 -8124.4005 311.75789 311.75789 24152.024 24152.024 354.00348 354.00348 5000 -8048.463 -8048.463 -8121.569 -8121.569 282.92751 282.92751 24162.982 24162.982 -90.119616 -90.119616 Loop time of 109.412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.392 hours/ns, 9.140 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 | 108.87 | 108.87 | 108.87 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 0.09 Output | 0.00015633 | 0.00015633 | 0.00015633 | 0.0 | 0.00 Modify | 0.37432 | 0.37432 | 0.37432 | 0.0 | 0.34 Other | | 0.06272 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127962.0 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.933034313466, Press = -221.597693053894 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8048.463 -8048.463 -8121.569 -8121.569 282.92751 282.92751 24162.982 24162.982 -90.119616 -90.119616 6000 -8045.2071 -8045.2071 -8122.8389 -8122.8389 300.4431 300.4431 24145.115 24145.115 918.15207 918.15207 Loop time of 107.601 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.889 hours/ns, 9.294 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 | 107.06 | 107.06 | 107.06 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099479 | 0.099479 | 0.099479 | 0.0 | 0.09 Output | 0.00019607 | 0.00019607 | 0.00019607 | 0.0 | 0.00 Modify | 0.38155 | 0.38155 | 0.38155 | 0.0 | 0.35 Other | | 0.06206 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.504653275096, Press = -7.42972221431651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8045.2071 -8045.2071 -8122.8389 -8122.8389 300.4431 300.4431 24145.115 24145.115 918.15207 918.15207 7000 -8046.9158 -8046.9158 -8120.9246 -8120.9246 286.42179 286.42179 24219.553 24219.553 -4696.6846 -4696.6846 Loop time of 107.197 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.777 hours/ns, 9.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.66 | 106.66 | 106.66 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09851 | 0.09851 | 0.09851 | 0.0 | 0.09 Output | 0.0001547 | 0.0001547 | 0.0001547 | 0.0 | 0.00 Modify | 0.37711 | 0.37711 | 0.37711 | 0.0 | 0.35 Other | | 0.06122 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127946.0 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.274344859837, Press = -21.0464029269248 Neighbor list info ... update y 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8036.1811 -8036.1811 -8114.7359 -8114.7359 304.0151 304.0151 24184.276 24184.276 -252.3501 -252.3501 8000 -8036.5389 -8036.5389 -8117.083 -8117.083 311.71397 311.71397 24156.753 24156.753 1349.9264 1349.9264 Loop time of 108.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.099 hours/ns, 9.229 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 | 107.81 | 107.81 | 107.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10111 | 0.10111 | 0.10111 | 0.0 | 0.09 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.38808 | 0.38808 | 0.38808 | 0.0 | 0.36 Other | | 0.06198 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127950.0 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.940475313318, Press = -11.1928561385211 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8036.5389 -8036.5389 -8117.083 -8117.083 311.71397 311.71397 24156.753 24156.753 1349.9264 1349.9264 9000 -8034.8399 -8034.8399 -8115.7997 -8115.7997 313.32304 313.32304 24183.118 24183.118 -350.25033 -350.25033 Loop time of 108.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.029 hours/ns, 9.250 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 | 107.56 | 107.56 | 107.56 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10083 | 0.10083 | 0.10083 | 0.0 | 0.09 Output | 0.00024208 | 0.00024208 | 0.00024208 | 0.0 | 0.00 Modify | 0.38497 | 0.38497 | 0.38497 | 0.0 | 0.36 Other | | 0.0612 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.753921428103, Press = 10.4977790398705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8034.8399 -8034.8399 -8115.7997 -8115.7997 313.32304 313.32304 24183.118 24183.118 -350.25033 -350.25033 10000 -8038.726 -8038.726 -8120.7643 -8120.7643 317.49679 317.49679 24205.292 24205.292 -3030.5878 -3030.5878 Loop time of 108.084 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.023 hours/ns, 9.252 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 | 107.54 | 107.54 | 107.54 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 0.09 Output | 0.00021713 | 0.00021713 | 0.00021713 | 0.0 | 0.00 Modify | 0.38268 | 0.38268 | 0.38268 | 0.0 | 0.35 Other | | 0.06174 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127914.0 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.667486862632, Press = -13.0149117007301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8038.726 -8038.726 -8120.7643 -8120.7643 317.49679 317.49679 24205.292 24205.292 -3030.5878 -3030.5878 11000 -8034.7544 -8034.7544 -8114.2766 -8114.2766 307.7592 307.7592 24147.339 24147.339 2870.2598 2870.2598 Loop time of 104.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.074 hours/ns, 9.554 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 | 104.14 | 104.14 | 104.14 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099439 | 0.099439 | 0.099439 | 0.0 | 0.10 Output | 0.00026041 | 0.00026041 | 0.00026041 | 0.0 | 0.00 Modify | 0.36726 | 0.36726 | 0.36726 | 0.0 | 0.35 Other | | 0.0602 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127932.0 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.588696725501, Press = -8.96187169260354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8034.7544 -8034.7544 -8114.2766 -8114.2766 307.7592 307.7592 24147.339 24147.339 2870.2598 2870.2598 12000 -8034.9578 -8034.9578 -8116.526 -8116.526 315.67741 315.67741 24165.225 24165.225 1281.7654 1281.7654 Loop time of 107.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.734 hours/ns, 9.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.5 | 106.5 | 106.5 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099327 | 0.099327 | 0.099327 | 0.0 | 0.09 Output | 0.00019737 | 0.00019737 | 0.00019737 | 0.0 | 0.00 Modify | 0.37711 | 0.37711 | 0.37711 | 0.0 | 0.35 Other | | 0.06131 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.746852352115, Press = 6.20548838630914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8034.9578 -8034.9578 -8116.526 -8116.526 315.67741 315.67741 24165.225 24165.225 1281.7654 1281.7654 13000 -8034.6784 -8034.6784 -8115.5146 -8115.5146 312.84444 312.84444 24195.568 24195.568 -1232.5928 -1232.5928 Loop time of 106.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.719 hours/ns, 9.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.44 | 106.44 | 106.44 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.09 Output | 0.00015479 | 0.00015479 | 0.00015479 | 0.0 | 0.00 Modify | 0.38129 | 0.38129 | 0.38129 | 0.0 | 0.36 Other | | 0.06158 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.213177863812, Press = -2.94367345738283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8034.6784 -8034.6784 -8115.5146 -8115.5146 312.84444 312.84444 24195.568 24195.568 -1232.5928 -1232.5928 14000 -8035.2467 -8035.2467 -8116.1635 -8116.1635 313.15642 313.15642 24170.808 24170.808 790.50639 790.50639 Loop time of 107.908 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.975 hours/ns, 9.267 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 | 107.36 | 107.36 | 107.36 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1005 | 0.1005 | 0.1005 | 0.0 | 0.09 Output | 0.00015556 | 0.00015556 | 0.00015556 | 0.0 | 0.00 Modify | 0.38172 | 0.38172 | 0.38172 | 0.0 | 0.35 Other | | 0.06166 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.300661774943, Press = -2.60519005296372 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8035.2467 -8035.2467 -8116.1635 -8116.1635 313.15642 313.15642 24170.808 24170.808 790.50639 790.50639 15000 -8034.909 -8034.909 -8113.5298 -8113.5298 304.27095 304.27095 24173.569 24173.569 885.01555 885.01555 Loop time of 104.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.157 hours/ns, 9.527 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 | 104.44 | 104.44 | 104.44 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096875 | 0.096875 | 0.096875 | 0.0 | 0.09 Output | 0.00015631 | 0.00015631 | 0.00015631 | 0.0 | 0.00 Modify | 0.36807 | 0.36807 | 0.36807 | 0.0 | 0.35 Other | | 0.06124 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127954.0 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.025428953115, Press = -6.24726783389388 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8046.114 -8046.114 -8123.2918 -8123.2918 298.68603 298.68603 24160.254 24160.254 -158.31003 -158.31003 16000 -8042.0269 -8042.0269 -8118.3651 -8118.3651 295.43667 295.43667 24179.039 24179.039 -600.32937 -600.32937 Loop time of 108.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 30.014 hours/ns, 9.255 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 | 107.5 | 107.5 | 107.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099519 | 0.099519 | 0.099519 | 0.0 | 0.09 Output | 0.00015706 | 0.00015706 | 0.00015706 | 0.0 | 0.00 Modify | 0.38448 | 0.38448 | 0.38448 | 0.0 | 0.36 Other | | 0.06226 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127958.0 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.136334238255, Press = 5.42029383338775 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8042.0269 -8042.0269 -8118.3651 -8118.3651 295.43667 295.43667 24179.039 24179.039 -600.32937 -600.32937 17000 -8047.3662 -8047.3662 -8123.7217 -8123.7217 295.50352 295.50352 24148.841 24148.841 548.47985 548.47985 Loop time of 109.441 on 1 procs for 1000 steps with 2000 atoms Performance: 0.789 ns/day, 30.400 hours/ns, 9.137 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 | 108.89 | 108.89 | 108.89 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 0.09 Output | 0.00015543 | 0.00015543 | 0.00015543 | 0.0 | 0.00 Modify | 0.39035 | 0.39035 | 0.39035 | 0.0 | 0.36 Other | | 0.06294 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127912.0 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.284214077117, Press = -4.94236350110854 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8047.3662 -8047.3662 -8123.7217 -8123.7217 295.50352 295.50352 24148.841 24148.841 548.47985 548.47985 18000 -8043.4466 -8043.4466 -8120.6137 -8120.6137 298.6445 298.6445 24173.959 24173.959 -667.93764 -667.93764 Loop time of 107.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.739 hours/ns, 9.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.52 | 106.52 | 106.52 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099394 | 0.099394 | 0.099394 | 0.0 | 0.09 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.38134 | 0.38134 | 0.38134 | 0.0 | 0.36 Other | | 0.06178 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127970.0 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434899659173, Press = 1.46897217089817 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Uit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8031.9367 -8031.9367 -8116.9927 -8116.9927 329.17561 329.17561 24148.788 24148.788 2266.3764 2266.3764 19000 -8035.561 -8035.561 -8115.7232 -8115.7232 310.2362 310.2362 24207.085 24207.085 -2094.0337 -2094.0337 Loop time of 106.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.697 hours/ns, 9.354 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.37 | 106.37 | 106.37 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099438 | 0.099438 | 0.099438 | 0.0 | 0.09 Output | 0.00015523 | 0.00015523 | 0.00015523 | 0.0 | 0.00 Modify | 0.37634 | 0.37634 | 0.37634 | 0.0 | 0.35 Other | | 0.06159 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.056198388753, Press = 1.20180944721401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8035.561 -8035.561 -8115.7232 -8115.7232 310.2362 310.2362 24207.085 24207.085 -2094.0337 -2094.0337 20000 -8033.1735 -8033.1735 -8115.8285 -8115.8285 319.88355 319.88355 24185.836 24185.836 -517.69454 -517.69454 Loop time of 106.717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.644 hours/ns, 9.371 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 | 106.17 | 106.17 | 106.17 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 0.09 Output | 0.0001566 | 0.0001566 | 0.0001566 | 0.0 | 0.00 Modify | 0.38141 | 0.38141 | 0.38141 | 0.0 | 0.36 Other | | 0.06121 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.06428520316, Press = -3.93650366370903 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8033.1735 -8033.1735 -8115.8285 -8115.8285 319.88355 319.88355 24185.836 24185.836 -517.69454 -517.69454 21000 -8036.9316 -8036.9316 -8117.6712 -8117.6712 312.47084 312.47084 24158.624 24158.624 1141.3259 1141.3259 Loop time of 105.013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.170 hours/ns, 9.523 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 | 104.48 | 104.48 | 104.48 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099417 | 0.099417 | 0.099417 | 0.0 | 0.09 Output | 0.00015814 | 0.00015814 | 0.00015814 | 0.0 | 0.00 Modify | 0.37321 | 0.37321 | 0.37321 | 0.0 | 0.36 Other | | 0.06125 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945629400949, Press = -1.46376480048566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8036.9316 -8036.9316 -8117.6712 -8117.6712 312.47084 312.47084 24158.624 24158.624 1141.3259 1141.3259 22000 -8035.7872 -8035.7872 -8118.1586 -8118.1586 318.78603 318.78603 24189.883 24189.883 -1258.0677 -1258.0677 Loop time of 106.52 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.589 hours/ns, 9.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.98 | 105.98 | 105.98 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099707 | 0.099707 | 0.099707 | 0.0 | 0.09 Output | 0.00015443 | 0.00015443 | 0.00015443 | 0.0 | 0.00 Modify | 0.37587 | 0.37587 | 0.37587 | 0.0 | 0.35 Other | | 0.06217 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942807276953, Press = -0.294750113533588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8035.7872 -8035.7872 -8118.1586 -8118.1586 318.78603 318.78603 24189.883 24189.883 -1258.0677 -1258.0677 23000 -8036.7467 -8036.7467 -8117.6267 -8117.6267 313.01369 313.01369 24180.414 24180.414 -488.74606 -488.74606 Loop time of 105.944 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.429 hours/ns, 9.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.41 | 105.41 | 105.41 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099412 | 0.099412 | 0.099412 | 0.0 | 0.09 Output | 0.00015535 | 0.00015535 | 0.00015535 | 0.0 | 0.00 Modify | 0.37731 | 0.37731 | 0.37731 | 0.0 | 0.36 Other | | 0.06151 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.775626865994, Press = -3.22207157508424 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8036.7467 -8036.7467 -8117.6267 -8117.6267 313.01369 313.01369 24180.414 24180.414 -488.74606 -488.74606 24000 -8033.2031 -8033.2031 -8114.8114 -8114.8114 315.83291 315.83291 24134.052 24134.052 3834.9023 3834.9023 Loop time of 106.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.520 hours/ns, 9.410 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 | 105.73 | 105.73 | 105.73 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 0.09 Output | 0.0001949 | 0.0001949 | 0.0001949 | 0.0 | 0.00 Modify | 0.37704 | 0.37704 | 0.37704 | 0.0 | 0.35 Other | | 0.06123 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.794392386098, Press = 0.0474579311091209 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8033.2031 -8033.2031 -8114.8114 -8114.8114 315.83291 315.83291 24134.052 24134.052 3834.9023 3834.9023 25000 -8036.8901 -8036.8901 -8115.4347 -8115.4347 303.97584 303.97584 24202.871 24202.871 -1809.448 -1809.448 Loop time of 107.981 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.995 hours/ns, 9.261 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 | 107.44 | 107.44 | 107.44 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10238 | 0.10238 | 0.10238 | 0.0 | 0.09 Output | 0.00021925 | 0.00021925 | 0.00021925 | 0.0 | 0.00 Modify | 0.38214 | 0.38214 | 0.38214 | 0.0 | 0.35 Other | | 0.06132 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127946.0 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866790291227, Press = 3.57853010811419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8036.8901 -8036.8901 -8115.4347 -8115.4347 303.97584 303.97584 24202.871 24202.871 -1809.448 -1809.448 26000 -8038.5763 -8038.5763 -8116.984 -8116.984 303.44579 303.44579 24188.947 24188.947 -1310.1415 -1310.1415 Loop time of 105.322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.256 hours/ns, 9.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.79 | 104.79 | 104.79 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099082 | 0.099082 | 0.099082 | 0.0 | 0.09 Output | 0.00015557 | 0.00015557 | 0.00015557 | 0.0 | 0.00 Modify | 0.37199 | 0.37199 | 0.37199 | 0.0 | 0.35 Other | | 0.06105 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920362319854, Press = -3.47345212626325 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8038.5763 -8038.5763 -8116.984 -8116.984 303.44579 303.44579 24188.947 24188.947 -1310.1415 -1310.1415 27000 -8034.4255 -8034.4255 -8115.2918 -8115.2918 312.96126 312.96126 24165.465 24165.465 1096.3949 1096.3949 Loop time of 107.904 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.973 hours/ns, 9.267 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 | 107.35 | 107.35 | 107.35 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 0.09 Output | 0.00015274 | 0.00015274 | 0.00015274 | 0.0 | 0.00 Modify | 0.38652 | 0.38652 | 0.38652 | 0.0 | 0.36 Other | | 0.0616 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843364682599, Press = -1.00998965833534 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8034.4255 -8034.4255 -8115.2918 -8115.2918 312.96126 312.96126 24165.465 24165.465 1096.3949 1096.3949 28000 -8037.8576 -8037.8576 -8119.7684 -8119.7684 317.00331 317.00331 24179.482 24179.482 -742.18254 -742.18254 Loop time of 106.229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.508 hours/ns, 9.414 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.69 | 105.69 | 105.69 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099968 | 0.099968 | 0.099968 | 0.0 | 0.09 Output | 0.00014912 | 0.00014912 | 0.00014912 | 0.0 | 0.00 Modify | 0.37899 | 0.37899 | 0.37899 | 0.0 | 0.36 Other | | 0.06195 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.733839622051, Press = -0.187990573354892 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8037.8576 -8037.8576 -8119.7684 -8119.7684 317.00331 317.00331 24179.482 24179.482 -742.18254 -742.18254 29000 -8035.3084 -8035.3084 -8118.0664 -8118.0664 320.2821 320.2821 24180.905 24180.905 -446.25627 -446.25627 Loop time of 106.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.701 hours/ns, 9.352 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 | 106.39 | 106.39 | 106.39 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099846 | 0.099846 | 0.099846 | 0.0 | 0.09 Output | 0.00019649 | 0.00019649 | 0.00019649 | 0.0 | 0.00 Modify | 0.37739 | 0.37739 | 0.37739 | 0.0 | 0.35 Other | | 0.06162 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127960.0 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.718776466516, Press = -1.60695821001336 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8035.3084 -8035.3084 -8118.0664 -8118.0664 320.2821 320.2821 24180.905 24180.905 -446.25627 -446.25627 30000 -8036.7775 -8036.7775 -8117.1497 -8117.1497 311.04854 311.04854 24157.623 24157.623 1353.572 1353.572 Loop time of 105.278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.244 hours/ns, 9.499 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 | 104.75 | 104.75 | 104.75 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098802 | 0.098802 | 0.098802 | 0.0 | 0.09 Output | 0.00051577 | 0.00051577 | 0.00051577 | 0.0 | 0.00 Modify | 0.37051 | 0.37051 | 0.37051 | 0.0 | 0.35 Other | | 0.06102 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.640425970988, Press = -0.349788861276382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8036.7775 -8036.7775 -8117.1497 -8117.1497 311.04854 311.04854 24157.623 24157.623 1353.572 1353.572 31000 -8030.9808 -8030.9808 -8113.1579 -8113.1579 318.03382 318.03382 24201.396 24201.396 -1179.6618 -1179.6618 Loop time of 106.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.688 hours/ns, 9.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.34 | 106.34 | 106.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099924 | 0.099924 | 0.099924 | 0.0 | 0.09 Output | 0.00015451 | 0.00015451 | 0.00015451 | 0.0 | 0.00 Modify | 0.37858 | 0.37858 | 0.37858 | 0.0 | 0.35 Other | | 0.06156 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.714203470042, Press = 0.5707392257692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8030.9808 -8030.9808 -8113.1579 -8113.1579 318.03382 318.03382 24201.396 24201.396 -1179.6618 -1179.6618 32000 -8036.3456 -8036.3456 -8116.8113 -8116.8113 311.4104 311.4104 24191.731 24191.731 -1207.4658 -1207.4658 Loop time of 106.118 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.477 hours/ns, 9.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.58 | 105.58 | 105.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099683 | 0.099683 | 0.099683 | 0.0 | 0.09 Output | 0.00015452 | 0.00015452 | 0.00015452 | 0.0 | 0.00 Modify | 0.37467 | 0.37467 | 0.37467 | 0.0 | 0.35 Other | | 0.06161 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.799660368065, Press = -3.66794276201663 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8036.3456 -8036.3456 -8116.8113 -8116.8113 311.4104 311.4104 24191.731 24191.731 -1207.4658 -1207.4658 33000 -8032.3253 -8032.3253 -8115.6936 -8115.6936 322.64404 322.64404 24129.991 24129.991 4055.9991 4055.9991 Loop time of 109.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.312 hours/ns, 9.164 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 | 108.57 | 108.57 | 108.57 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 0.09 Output | 0.0002139 | 0.0002139 | 0.0002139 | 0.0 | 0.00 Modify | 0.39033 | 0.39033 | 0.39033 | 0.0 | 0.36 Other | | 0.06276 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907235212758, Press = -0.618723454646319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8032.3253 -8032.3253 -8115.6936 -8115.6936 322.64404 322.64404 24129.991 24129.991 4055.9991 4055.9991 34000 -8038.3316 -8038.3316 -8120.4039 -8120.4039 317.62858 317.62858 24195.408 24195.408 -2103.728 -2103.728 Loop time of 105.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.406 hours/ns, 9.446 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.33 | 105.33 | 105.33 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098943 | 0.098943 | 0.098943 | 0.0 | 0.09 Output | 0.00015072 | 0.00015072 | 0.00015072 | 0.0 | 0.00 Modify | 0.37116 | 0.37116 | 0.37116 | 0.0 | 0.35 Other | | 0.06092 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127954.0 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906972047088, Press = 1.99954766787151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8038.3316 -8038.3316 -8120.4039 -8120.4039 317.62858 317.62858 24195.408 24195.408 -2103.728 -2103.728 35000 -8034.3902 -8034.3902 -8114.8176 -8114.8176 311.26215 311.26215 24188.254 24188.254 -503.0605 -503.0605 Loop time of 106.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.547 hours/ns, 9.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.83 | 105.83 | 105.83 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099704 | 0.099704 | 0.099704 | 0.0 | 0.09 Output | 0.00015707 | 0.00015707 | 0.00015707 | 0.0 | 0.00 Modify | 0.37606 | 0.37606 | 0.37606 | 0.0 | 0.35 Other | | 0.06106 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127956.0 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.825792679493, Press = -1.31060378949093 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8034.3902 -8034.3902 -8114.8176 -8114.8176 311.26215 311.26215 24188.254 24188.254 -503.0605 -503.0605 36000 -8035.9292 -8035.9292 -8117.0171 -8117.0171 313.81842 313.81842 24160.508 24160.508 1252.5754 1252.5754 Loop time of 107.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.748 hours/ns, 9.338 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 | 106.55 | 106.55 | 106.55 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 0.09 Output | 0.00015566 | 0.00015566 | 0.00015566 | 0.0 | 0.00 Modify | 0.38005 | 0.38005 | 0.38005 | 0.0 | 0.35 Other | | 0.06159 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837196910968, Press = -0.891222153946346 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8035.9292 -8035.9292 -8117.0171 -8117.0171 313.81842 313.81842 24160.508 24160.508 1252.5754 1252.5754 37000 -8034.7648 -8034.7648 -8115.4449 -8115.4449 312.24035 312.24035 24187.214 24187.214 -546.42443 -546.42443 Loop time of 105.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.374 hours/ns, 9.457 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 | 105.21 | 105.21 | 105.21 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099075 | 0.099075 | 0.099075 | 0.0 | 0.09 Output | 0.00017103 | 0.00017103 | 0.00017103 | 0.0 | 0.00 Modify | 0.37243 | 0.37243 | 0.37243 | 0.0 | 0.35 Other | | 0.06068 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127960.0 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927369360141, Press = 0.724389363402147 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8034.7648 -8034.7648 -8115.4449 -8115.4449 312.24035 312.24035 24187.214 24187.214 -546.42443 -546.42443 38000 -8036.5592 -8036.5592 -8116.6406 -8116.6406 309.92293 309.92293 24225.227 24225.227 -3605.9255 -3605.9255 Loop time of 105.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.430 hours/ns, 9.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.41 | 105.41 | 105.41 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099875 | 0.099875 | 0.099875 | 0.0 | 0.09 Output | 0.00015638 | 0.00015638 | 0.00015638 | 0.0 | 0.00 Modify | 0.3737 | 0.3737 | 0.3737 | 0.0 | 0.35 Other | | 0.0612 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916950367441, Press = -3.50591348206031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8036.5592 -8036.5592 -8116.6406 -8116.6406 309.92293 309.92293 24225.227 24225.227 -3605.9255 -3605.9255 39000 -8032.3674 -8032.3674 -8115.0649 -8115.0649 320.04779 320.04779 24138.086 24138.086 3673.0619 3673.0619 Loop time of 104.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.110 hours/ns, 9.542 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 | 104.27 | 104.27 | 104.27 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09858 | 0.09858 | 0.09858 | 0.0 | 0.09 Output | 0.00015469 | 0.00015469 | 0.00015469 | 0.0 | 0.00 Modify | 0.36892 | 0.36892 | 0.36892 | 0.0 | 0.35 Other | | 0.06156 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934880129111, Press = -1.95179951681156 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8032.3674 -8032.3674 -8115.0649 -8115.0649 320.04779 320.04779 24138.086 24138.086 3673.0619 3673.0619 40000 -8035.7137 -8035.7137 -8117.5436 -8117.5436 316.69021 316.69021 24175.19 24175.19 31.046208 31.046208 Loop time of 104.187 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.941 hours/ns, 9.598 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 | 103.66 | 103.66 | 103.66 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09873 | 0.09873 | 0.09873 | 0.0 | 0.09 Output | 0.00015575 | 0.00015575 | 0.00015575 | 0.0 | 0.00 Modify | 0.36585 | 0.36585 | 0.36585 | 0.0 | 0.35 Other | | 0.06072 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127950.0 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.96588434549, Press = 1.3277081610127 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8035.7137 -8035.7137 -8117.5436 -8117.5436 316.69021 316.69021 24175.19 24175.19 31.046208 31.046208 41000 -8034.956 -8034.956 -8116.6608 -8116.6608 316.20634 316.20634 24207.997 24207.997 -2179.3338 -2179.3338 Loop time of 108.441 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.122 hours/ns, 9.222 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 | 107.89 | 107.89 | 107.89 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10182 | 0.10182 | 0.10182 | 0.0 | 0.09 Output | 0.00016611 | 0.00016611 | 0.00016611 | 0.0 | 0.00 Modify | 0.38741 | 0.38741 | 0.38741 | 0.0 | 0.36 Other | | 0.06209 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127962.0 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964112004804, Press = -0.936546556238185 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8034.956 -8034.956 -8116.6608 -8116.6608 316.20634 316.20634 24207.997 24207.997 -2179.3338 -2179.3338 42000 -8036.3434 -8036.3434 -8117.8382 -8117.8382 315.39364 315.39364 24157.77 24157.77 1275.2629 1275.2629 Loop time of 105.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.276 hours/ns, 9.488 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 | 104.86 | 104.86 | 104.86 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098587 | 0.098587 | 0.098587 | 0.0 | 0.09 Output | 0.00019061 | 0.00019061 | 0.00019061 | 0.0 | 0.00 Modify | 0.37207 | 0.37207 | 0.37207 | 0.0 | 0.35 Other | | 0.06064 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.046296793502, Press = -1.42371711746687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8036.3434 -8036.3434 -8117.8382 -8117.8382 315.39364 315.39364 24157.77 24157.77 1275.2629 1275.2629 43000 -8034.2306 -8034.2306 -8115.2721 -8115.2721 313.63907 313.63907 24170.498 24170.498 978.34908 978.34908 Loop time of 104.109 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.919 hours/ns, 9.605 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 | 103.59 | 103.59 | 103.59 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098267 | 0.098267 | 0.098267 | 0.0 | 0.09 Output | 0.0002129 | 0.0002129 | 0.0002129 | 0.0 | 0.00 Modify | 0.36446 | 0.36446 | 0.36446 | 0.0 | 0.35 Other | | 0.06038 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127970.0 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.04634178185, Press = 1.00090965972172 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8034.2306 -8034.2306 -8115.2721 -8115.2721 313.63907 313.63907 24170.498 24170.498 978.34908 978.34908 44000 -8038.572 -8038.572 -8119.7338 -8119.7338 314.10434 314.10434 24228.045 24228.045 -4467.3425 -4467.3425 Loop time of 104.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.896 hours/ns, 9.613 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 | 103.5 | 103.5 | 103.5 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09789 | 0.09789 | 0.09789 | 0.0 | 0.09 Output | 0.00025693 | 0.00025693 | 0.00025693 | 0.0 | 0.00 Modify | 0.36668 | 0.36668 | 0.36668 | 0.0 | 0.35 Other | | 0.06043 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.989633517672, Press = -0.684762266944441 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volutal Press v_P_metal 44000 -8028.6647 -8028.6647 -8113.2111 -8113.2111 327.20339 327.20339 24189.331 24189.331 201.06428 201.06428 45000 -8023.5593 -8023.5593 -8111.0109 -8111.0109 338.44683 338.44683 24172.219 24172.219 1997.2518 1997.2518 Loop time of 104.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.166 hours/ns, 9.524 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 | 104.47 | 104.47 | 104.47 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099093 | 0.099093 | 0.099093 | 0.0 | 0.09 Output | 0.00018492 | 0.00018492 | 0.00018492 | 0.0 | 0.00 Modify | 0.37109 | 0.37109 | 0.37109 | 0.0 | 0.35 Other | | 0.05966 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.221819403808, Press = -1.66532545015646 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8023.5593 -8023.5593 -8111.0109 -8111.0109 338.44683 338.44683 24172.219 24172.219 1997.2518 1997.2518 46000 -8026.1058 -8026.1058 -8111.8297 -8111.8297 331.76017 331.76017 24145.758 24145.758 3903.8931 3903.8931 Loop time of 105.415 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.282 hours/ns, 9.486 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 | 104.88 | 104.88 | 104.88 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099461 | 0.099461 | 0.099461 | 0.0 | 0.09 Output | 0.00015506 | 0.00015506 | 0.00015506 | 0.0 | 0.00 Modify | 0.37125 | 0.37125 | 0.37125 | 0.0 | 0.35 Other | | 0.06044 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.182338370608, Press = -0.669173148657342 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8026.1058 -8026.1058 -8111.8297 -8111.8297 331.76017 331.76017 24145.758 24145.758 3903.8931 3903.8931 47000 -8022.2977 -8022.2977 -8110.9807 -8110.9807 343.21237 343.21237 24169.638 24169.638 2136.0804 2136.0804 Loop time of 109.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.352 hours/ns, 9.152 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 | 108.71 | 108.71 | 108.71 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10351 | 0.10351 | 0.10351 | 0.0 | 0.09 Output | 0.00020025 | 0.00020025 | 0.00020025 | 0.0 | 0.00 Modify | 0.39025 | 0.39025 | 0.39025 | 0.0 | 0.36 Other | | 0.0613 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127952.0 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.19683877478, Press = 0.857045081969329 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8022.2977 -8022.2977 -8110.9807 -8110.9807 343.21237 343.21237 24169.638 24169.638 2136.0804 2136.0804 48000 -8023.1893 -8023.1893 -8109.4635 -8109.4635 333.89003 333.89003 24197.252 24197.252 334.42337 334.42337 Loop time of 104.012 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.892 hours/ns, 9.614 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 | 103.49 | 103.49 | 103.49 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098635 | 0.098635 | 0.098635 | 0.0 | 0.09 Output | 0.00015489 | 0.00015489 | 0.00015489 | 0.0 | 0.00 Modify | 0.36452 | 0.36452 | 0.36452 | 0.0 | 0.35 Other | | 0.05923 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127932.0 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.199373912259, Press = 0.246163919245705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8023.1893 -8023.1893 -8109.4635 -8109.4635 333.89003 333.89003 24197.252 24197.252 334.42337 334.42337 49000 -8021.5723 -8021.5723 -8108.0737 -8108.0737 334.7693 334.7693 24214.034 24214.034 -702.69835 -702.69835 Loop time of 103.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.862 hours/ns, 9.624 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 | 103.38 | 103.38 | 103.38 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098539 | 0.098539 | 0.098539 | 0.0 | 0.09 Output | 0.000218 | 0.000218 | 0.000218 | 0.0 | 0.00 Modify | 0.3641 | 0.3641 | 0.3641 | 0.0 | 0.35 Other | | 0.05968 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.187498664882, Press = 0.328273202277055 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8021.5723 -8021.5723 -8108.0737 -8108.0737 334.7693 334.7693 24214.034 24214.034 -702.69835 -702.69835 50000 -8025.674 -8025.674 -8111.2561 -8111.2561 331.21152 331.21152 24206.925 24206.925 -843.3841 -843.3841 Loop time of 106.123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.479 hours/ns, 9.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.59 | 105.59 | 105.59 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099932 | 0.099932 | 0.099932 | 0.0 | 0.09 Output | 0.00015705 | 0.00015705 | 0.00015705 | 0.0 | 0.00 Modify | 0.37414 | 0.37414 | 0.37414 | 0.0 | 0.35 Other | | 0.06031 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127904.0 ave 127904 max 127904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127904 Ave neighs/atom = 63.952000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.235946389567, Press = -0.317889959710168 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8025.674 -8025.674 -8111.2561 -8111.2561 331.21152 331.21152 24206.925 24206.925 -843.3841 -843.3841 51000 -8019.763 -8019.763 -8108.076 -8108.076 341.78068 341.78068 24214.667 24214.667 -754.20542 -754.20542 Loop time of 102.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.595 hours/ns, 9.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.42 | 102.42 | 102.42 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097608 | 0.097608 | 0.097608 | 0.0 | 0.09 Output | 0.00015461 | 0.00015461 | 0.00015461 | 0.0 | 0.00 Modify | 0.36031 | 0.36031 | 0.36031 | 0.0 | 0.35 Other | | 0.05953 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127904.0 ave 127904 max 127904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127904 Ave neighs/atom = 63.952000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.29414474479, Press = -0.961071360646555 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8019.763 -8019.763 -8108.076 -8108.076 341.78068 341.78068 24214.667 24214.667 -754.20542 -754.20542 52000 -8023.6342 -8023.6342 -8113.2666 -8113.2666 346.8868 346.8868 24214.858 24214.858 -1898.5525 -1898.5525 Loop time of 104.172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.937 hours/ns, 9.599 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 | 103.65 | 103.65 | 103.65 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099163 | 0.099163 | 0.099163 | 0.0 | 0.10 Output | 0.00015526 | 0.00015526 | 0.00015526 | 0.0 | 0.00 Modify | 0.36736 | 0.36736 | 0.36736 | 0.0 | 0.35 Other | | 0.05973 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 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: 127888.0 ave 127888 max 127888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127888 Ave neighs/atom = 63.944000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.29471740847, Press = -1.61507967548979 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8023.6342 -8023.6342 -8113.2666 -8113.2666 346.8868 346.8868 24214.858 24214.858 -1898.5525 -1898.5525 53000 -8026.1203 -8026.1203 -8109.8602 -8109.8602 324.08181 324.08181 24197.86 24197.86 -180.9119 -180.9119 Loop time of 106.103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.473 hours/ns, 9.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.57 | 105.57 | 105.57 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10061 | 0.10061 | 0.10061 | 0.0 | 0.09 Output | 0.00022194 | 0.00022194 | 0.00022194 | 0.0 | 0.00 Modify | 0.37586 | 0.37586 | 0.37586 | 0.0 | 0.35 Other | | 0.06066 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127904.0 ave 127904 max 127904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127904 Ave neighs/atom = 63.952000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339780945211, Press = -1.79962406737217 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8026.1203 -8026.1203 -8109.8602 -8109.8602 324.08181 324.08181 24197.86 24197.86 -180.9119 -180.9119 54000 -8021.1208 -8021.1208 -8107.4164 -8107.4164 333.97286 333.97286 24181.737 24181.737 1687.1818 1687.1818 Loop time of 102.371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.436 hours/ns, 9.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.86 | 101.86 | 101.86 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096773 | 0.096773 | 0.096773 | 0.0 | 0.09 Output | 0.0001542 | 0.0001542 | 0.0001542 | 0.0 | 0.00 Modify | 0.35953 | 0.35953 | 0.35953 | 0.0 | 0.35 Other | | 0.05951 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376482896647, Press = -1.87993165279711 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8021.1208 -8021.1208 -8107.4164 -8107.4164 333.97286 333.97286 24181.737 24181.737 1687.1818 1687.1818 55000 -8023.6677 -8023.6677 -8110.2177 -8110.2177 334.95723 334.95723 24143.042 24143.042 4273.8992 4273.8992 Loop time of 101.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.848 ns/day, 28.298 hours/ns, 9.816 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.36 | 101.36 | 101.36 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096152 | 0.096152 | 0.096152 | 0.0 | 0.09 Output | 0.00027096 | 0.00027096 | 0.00027096 | 0.0 | 0.00 Modify | 0.35597 | 0.35597 | 0.35597 | 0.0 | 0.35 Other | | 0.05908 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127908.0 ave 127908 max 127908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127908 Ave neighs/atom = 63.954000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369059438436, Press = -0.519163391455044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8023.6677 -8023.6677 -8110.2177 -8110.2177 334.95723 334.95723 24143.042 24143.042 4273.8992 4273.8992 56000 -8023.7 -8023.7 -8111.1599 -8111.1599 338.47877 338.47877 24151.852 24151.852 3599.7398 3599.7398 Loop time of 104.892 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.137 hours/ns, 9.534 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 | 104.37 | 104.37 | 104.37 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098668 | 0.098668 | 0.098668 | 0.0 | 0.09 Output | 0.00020083 | 0.00020083 | 0.00020083 | 0.0 | 0.00 Modify | 0.36809 | 0.36809 | 0.36809 | 0.0 | 0.35 Other | | 0.06002 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 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: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352565029754, Press = 0.990016202796976 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8023.7 -8023.7 -8111.1599 -8111.1599 338.47877 338.47877 24151.852 24151.852 3599.7398 3599.7398 57000 -8026.5916 -8026.5916 -8113.5247 -8113.5247 336.44029 336.44029 24194.14 24194.14 -268.61554 -268.61554 Loop time of 102.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.444 hours/ns, 9.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.89 | 101.89 | 101.89 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097118 | 0.097118 | 0.097118 | 0.0 | 0.09 Output | 0.00015431 | 0.00015431 | 0.00015431 | 0.0 | 0.00 Modify | 0.35779 | 0.35779 | 0.35779 | 0.0 | 0.35 Other | | 0.05971 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.333881001379, Press = 0.277050982283294 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8026.5916 -8026.5916 -8113.5247 -8113.5247 336.44029 336.44029 24194.14 24194.14 -268.61554 -268.61554 58000 -8024.3183 -8024.3183 -8110.6756 -8110.6756 334.21177 334.21177 24199.763 24199.763 -116.99817 -116.99817 Loop time of 107.433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.843 hours/ns, 9.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.89 | 106.89 | 106.89 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.09 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.38284 | 0.38284 | 0.38284 | 0.0 | 0.36 Other | | 0.06076 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 24197.150457908 LAMMPS calculation completed