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 = 3.6150001 3.6150001 3.6150001 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.150001 36.150001 36.150001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.150001 36.150001 36.150001) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47241.6366698609 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_266134052596_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47241.637 47241.637 3192.3269 3192.3269 1000 -13866.504 -13866.504 -14010.251 -14010.251 278.08775 278.08775 47843.007 47843.007 799.75463 799.75463 Loop time of 102.706 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.529 hours/ns, 9.737 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 | 101.64 | 101.64 | 101.64 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21013 | 0.21013 | 0.21013 | 0.0 | 0.20 Output | 0.00022999 | 0.00022999 | 0.00022999 | 0.0 | 0.00 Modify | 0.75062 | 0.75062 | 0.75062 | 0.0 | 0.73 Other | | 0.1053 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000.0 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13866.504 -13866.504 -14010.251 -14010.251 278.08775 278.08775 47843.007 47843.007 799.75463 799.75463 2000 -13879.014 -13879.014 -14017.851 -14017.851 268.59091 268.59091 47864.623 47864.623 -844.98365 -844.98365 Loop time of 103.097 on 1 procs for 1000 steps with 4000 atoms Performance: 0.838 ns/day, 28.638 hours/ns, 9.700 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 | 102.05 | 102.05 | 102.05 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20764 | 0.20764 | 0.20764 | 0.0 | 0.20 Output | 0.00030638 | 0.00030638 | 0.00030638 | 0.0 | 0.00 Modify | 0.73252 | 0.73252 | 0.73252 | 0.0 | 0.71 Other | | 0.1077 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899178.0 ave 899178 max 899178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899178 Ave neighs/atom = 224.79450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13879.014 -13879.014 -14017.851 -14017.851 268.59091 268.59091 47864.623 47864.623 -844.98365 -844.98365 3000 -13871.422 -13871.422 -14009.462 -14009.462 267.04816 267.04816 47863.411 47863.411 118.29598 118.29598 Loop time of 103.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.835 ns/day, 28.757 hours/ns, 9.659 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 | 102.5 | 102.5 | 102.5 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20541 | 0.20541 | 0.20541 | 0.0 | 0.20 Output | 0.00022139 | 0.00022139 | 0.00022139 | 0.0 | 0.00 Modify | 0.72097 | 0.72097 | 0.72097 | 0.0 | 0.70 Other | | 0.104 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899002.0 ave 899002 max 899002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899002 Ave neighs/atom = 224.75050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13871.422 -13871.422 -14009.462 -14009.462 267.04816 267.04816 47863.411 47863.411 118.29598 118.29598 4000 -13878.919 -13878.919 -14017.218 -14017.218 267.54916 267.54916 47854.516 47854.516 -434.94375 -434.94375 Loop time of 102.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.334 hours/ns, 9.804 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 | 100.97 | 100.97 | 100.97 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20602 | 0.20602 | 0.20602 | 0.0 | 0.20 Output | 0.00035902 | 0.00035902 | 0.00035902 | 0.0 | 0.00 Modify | 0.7232 | 0.7232 | 0.7232 | 0.0 | 0.71 Other | | 0.1067 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899166.0 ave 899166 max 899166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899166 Ave neighs/atom = 224.79150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13878.919 -13878.919 -14017.218 -14017.218 267.54916 267.54916 47854.516 47854.516 -434.94375 -434.94375 5000 -13871.638 -13871.638 -14011.158 -14011.158 269.9094 269.9094 47844.691 47844.691 542.93352 542.93352 Loop time of 109.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.324 hours/ns, 9.160 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 | 108.19 | 108.19 | 108.19 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20301 | 0.20301 | 0.20301 | 0.0 | 0.19 Output | 0.00022907 | 0.00022907 | 0.00022907 | 0.0 | 0.00 Modify | 0.67653 | 0.67653 | 0.67653 | 0.0 | 0.62 Other | | 0.09867 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898972.0 ave 898972 max 898972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898972 Ave neighs/atom = 224.74300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 276.853715166587, Press = 195.806325016699 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13871.638 -13871.638 -14011.158 -14011.158 269.9094 269.9094 47844.691 47844.691 542.93352 542.93352 6000 -13877.009 -13877.009 -14018.488 -14018.488 273.70068 273.70068 47792.045 47792.045 1309.8471 1309.8471 Loop time of 100.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.933 hours/ns, 9.945 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 | 99.593 | 99.593 | 99.593 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19412 | 0.19412 | 0.19412 | 0.0 | 0.19 Output | 0.00017753 | 0.00017753 | 0.00017753 | 0.0 | 0.00 Modify | 0.67015 | 0.67015 | 0.67015 | 0.0 | 0.67 Other | | 0.09912 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899250.0 ave 899250 max 899250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899250 Ave neighs/atom = 224.81250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.048570551194, Press = 8.4791482304378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13877.009 -13877.009 -14018.488 -14018.488 273.70068 273.70068 47792.045 47792.045 1309.8471 1309.8471 7000 -13873.78 -13873.78 -14016.862 -14016.862 276.80226 276.80226 47844.979 47844.979 12.459734 12.459734 Loop time of 104.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.961 hours/ns, 9.592 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 | 103.21 | 103.21 | 103.21 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2061 | 0.2061 | 0.2061 | 0.0 | 0.20 Output | 0.00017811 | 0.00017811 | 0.00017811 | 0.0 | 0.00 Modify | 0.73736 | 0.73736 | 0.73736 | 0.0 | 0.71 Other | | 0.1043 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899684.0 ave 899684 max 899684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899684 Ave neighs/atom = 224.92100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383049362371, Press = -33.496302738402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13873.78 -13873.78 -14016.862 -14016.862 276.80226 276.80226 47844.979 47844.979 12.459734 12.459734 8000 -13875.931 -13875.931 -14017.132 -14017.132 273.16399 273.16399 47902.294 47902.294 -1738.7263 -1738.7263 Loop time of 123.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.274 hours/ns, 8.105 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 | 122.18 | 122.18 | 122.18 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22986 | 0.22986 | 0.22986 | 0.0 | 0.19 Output | 0.00018015 | 0.00018015 | 0.00018015 | 0.0 | 0.00 Modify | 0.86332 | 0.86332 | 0.86332 | 0.0 | 0.70 Other | | 0.1075 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899380.0 ave 899380 max 899380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899380 Ave neighs/atom = 224.84500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.882354706625, Press = -2.51861523584178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13875.931 -13875.931 -14017.132 -14017.132 273.16399 273.16399 47902.294 47902.294 -1738.7263 -1738.7263 9000 -13875.891 -13875.891 -14015.444 -14015.444 269.97299 269.97299 47881.351 47881.351 -1026.8239 -1026.8239 Loop time of 113.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.452 hours/ns, 8.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.22 | 112.22 | 112.22 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20321 | 0.20321 | 0.20321 | 0.0 | 0.18 Output | 0.00022869 | 0.00022869 | 0.00022869 | 0.0 | 0.00 Modify | 0.70286 | 0.70286 | 0.70286 | 0.0 | 0.62 Other | | 0.09705 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898440.0 ave 898440 max 898440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898440 Ave neighs/atom = 224.61000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.96082485747, Press = 7.55584115225253 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13875.891 -13875.891 -14015.444 -14015.444 269.97299 269.97299 47881.351 47881.351 -1026.8239 -1026.8239 10000 -13873.962 -13873.962 -14015.21 -14015.21 273.2557 273.2557 47823.818 47823.818 776.19623 776.19623 Loop time of 116.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.477 hours/ns, 8.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.81 | 115.81 | 115.81 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21345 | 0.21345 | 0.21345 | 0.0 | 0.18 Output | 0.00017956 | 0.00017956 | 0.00017956 | 0.0 | 0.00 Modify | 0.78631 | 0.78631 | 0.78631 | 0.0 | 0.67 Other | | 0.1034 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898958.0 ave 898958 max 898958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898958 Ave neighs/atom = 224.73950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.945803306667, Press = 4.04804635535061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13873.962 -13873.962 -14015.21 -14015.21 273.2557 273.2557 47823.818 47823.818 776.19623 776.19623 11000 -13877.76 -13877.76 -14017.875 -14017.875 271.06235 271.06235 47802.372 47802.372 1057.6896 1057.6896 Loop time of 116.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.301 hours/ns, 8.600 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 | 115.17 | 115.17 | 115.17 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21575 | 0.21575 | 0.21575 | 0.0 | 0.19 Output | 0.00032365 | 0.00032365 | 0.00032365 | 0.0 | 0.00 Modify | 0.79101 | 0.79101 | 0.79101 | 0.0 | 0.68 Other | | 0.1047 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899242.0 ave 899242 max 899242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899242 Ave neighs/atom = 224.81050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.811442145734, Press = 0.815242452347151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13877.76 -13877.76 -14017.875 -14017.875 271.06235 271.06235 47802.372 47802.372 1057.6896 1057.6896 12000 -13876.401 -13876.401 -14018.506 -14018.506 274.91258 274.91258 47830.225 47830.225 291.69914 291.69914 Loop time of 125.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.987 hours/ns, 7.940 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 | 124.77 | 124.77 | 124.77 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22576 | 0.22576 | 0.22576 | 0.0 | 0.18 Output | 0.00018074 | 0.00018074 | 0.00018074 | 0.0 | 0.00 Modify | 0.84597 | 0.84597 | 0.84597 | 0.0 | 0.67 Other | | 0.1057 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899432.0 ave 899432 max 899432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899432 Ave neighs/atom = 224.85800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.98623288149, Press = -4.11700958994391 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13876.401 -13876.401 -14018.506 -14018.506 274.91258 274.91258 47830.225 47830.225 291.69914 291.69914 13000 -13871.554 -13871.554 -14015.259 -14015.259 278.00788 278.00788 47943.686 47943.686 -2738.4335 -2738.4335 Loop time of 124.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.696 ns/day, 34.468 hours/ns, 8.059 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 | 122.88 | 122.88 | 122.88 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2297 | 0.2297 | 0.2297 | 0.0 | 0.19 Output | 0.00027015 | 0.00027015 | 0.00027015 | 0.0 | 0.00 Modify | 0.86352 | 0.86352 | 0.86352 | 0.0 | 0.70 Other | | 0.1071 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899242.0 ave 899242 max 899242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899242 Ave neighs/atom = 224.81050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.086837176013, Press = -2.27570129807251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13871.554 -13871.554 -14015.259 -14015.259 278.00788 278.00788 47943.686 47943.686 -2738.4335 -2738.4335 14000 -13875.546 -13875.546 -14017.458 -14017.458 274.53987 274.53987 47881.538 47881.538 -1126.7799 -1126.7799 Loop time of 124.514 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.587 hours/ns, 8.031 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 | 123.3 | 123.3 | 123.3 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23102 | 0.23102 | 0.23102 | 0.0 | 0.19 Output | 0.00018206 | 0.00018206 | 0.00018206 | 0.0 | 0.00 Modify | 0.87216 | 0.87216 | 0.87216 | 0.0 | 0.70 Other | | 0.1075 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898282.0 ave 898282 max 898282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898282 Ave neighs/atom = 224.57050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254413741863, Press = 7.31620830171492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13875.546 -13875.546 -14017.458 -14017.458 274.53987 274.53987 47881.538 47881.538 -1126.7799 -1126.7799 15000 -13872.016 -13872.016 -14016.882 -14016.882 280.25305 280.25305 47823.001 47823.001 686.533 686.533 Loop time of 118.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.047 hours/ns, 8.406 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 | 117.82 | 117.82 | 117.82 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22087 | 0.22087 | 0.22087 | 0.0 | 0.19 Output | 0.00023418 | 0.00023418 | 0.00023418 | 0.0 | 0.00 Modify | 0.82187 | 0.82187 | 0.82187 | 0.0 | 0.69 Other | | 0.1057 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898518.0 ave 898518 max 898518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898518 Ave neighs/atom = 224.62950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.279819476302, Press = 1.8768022350592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13872.016 -13872.016 -14016.882 -14016.882 280.25305 280.25305 47823.001 47823.001 686.533 686.533 16000 -13875.878 -13875.878 -14017.951 -14017.951 274.84948 274.84948 47819.062 47819.062 589.29392 589.29392 Loop time of 117.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.593 hours/ns, 8.523 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 | 116.2 | 116.2 | 116.2 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21863 | 0.21863 | 0.21863 | 0.0 | 0.19 Output | 0.00027843 | 0.00027843 | 0.00027843 | 0.0 | 0.00 Modify | 0.81225 | 0.81225 | 0.81225 | 0.0 | 0.69 Other | | 0.1052 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899264.0 ave 899264 max 899264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899264 Ave neighs/atom = 224.81600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.258201674874, Press = -1.04447361136333 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13875.878 -13875.878 -14017.951 -14017.951 274.84948 274.84948 47819.062 47819.062 589.29392 589.29392 17000 -13877.655 -13877.655 -14017.302 -14017.302 270.1565 270.1565 47870.608 47870.608 -886.59401 -886.59401 Loop time of 114.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.921 hours/ns, 8.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.88 | 113.88 | 113.88 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20772 | 0.20772 | 0.20772 | 0.0 | 0.18 Output | 0.00018159 | 0.00018159 | 0.00018159 | 0.0 | 0.00 Modify | 0.73075 | 0.73075 | 0.73075 | 0.0 | 0.64 Other | | 0.09881 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899130.0 ave 899130 max 899130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899130 Ave neighs/atom = 224.78250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.265874538993, Press = -2.05747412397751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13877.655 -13877.655 -14017.302 -14017.302 270.1565 270.1565 47870.608 47870.608 -886.59401 -886.59401 18000 -13874.075 -13874.075 -14014.189 -14014.189 271.06068 271.06068 47906.992 47906.992 -1644.4711 -1644.4711 Loop time of 114.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.721 hours/ns, 8.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.23 | 113.23 | 113.23 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20014 | 0.20014 | 0.20014 | 0.0 | 0.18 Output | 0.00018104 | 0.00018104 | 0.00018104 | 0.0 | 0.00 Modify | 0.67585 | 0.67585 | 0.67585 | 0.0 | 0.59 Other | | 0.09477 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898894.0 ave 898894 max 898894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898894 Ave neighs/atom = 224.72350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.139510186045, Press = 1.57381335998592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13874.075 -13874.075 -14014.189 -14014.189 271.06068 271.06068 47906.992 47906.992 -1644.4711 -1644.4711 19000 -13877.804 -13877.804 -14019.59 -14019.59 274.29497 274.29497 47816.592 47816.592 527.39387 527.39387 Loop time of 114.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.711 hours/ns, 8.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.19 | 113.19 | 113.19 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19976 | 0.19976 | 0.19976 | 0.0 | 0.17 Output | 0.00017726 | 0.00017726 | 0.00017726 | 0.0 | 0.00 Modify | 0.67707 | 0.67707 | 0.67707 | 0.0 | 0.59 Other | | 0.09432 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898644.0 ave 898644 max 898644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898644 Ave neighs/atom = 224.66100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.097344910306, Press = 6.62485677690197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13877.804 -13877.804 -14019.59 -14019.59 274.29497 274.29497 47816.592 47816.592 527.39387 527.39387 20000 -13869.148 -13869.148 -14012.107 -14012.107 276.56292 276.56292 47806.069 47806.069 1610.1652 1610.1652 Loop time of 114.093 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.692 hours/ns, 8.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.12 | 113.12 | 113.12 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19909 | 0.19909 | 0.19909 | 0.0 | 0.17 Output | 0.00018131 | 0.00018131 | 0.00018131 | 0.0 | 0.00 Modify | 0.67793 | 0.67793 | 0.67793 | 0.0 | 0.59 Other | | 0.09465 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899428.0 ave 899428 max 899428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899428 Ave neighs/atom = 224.85700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.135446911223, Press = 1.35541523232708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13869.148 -13869.148 -14012.107 -14012.107 276.56292 276.56292 47806.069 47806.069 1610.1652 1610.1652 21000 -13872.551 -13872.551 -14015.051 -14015.051 275.67571 275.67571 47843.75 47843.75 259.16367 259.16367 Loop time of 114.125 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.701 hours/ns, 8.762 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.15 | 113.15 | 113.15 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20121 | 0.20121 | 0.20121 | 0.0 | 0.18 Output | 0.00022946 | 0.00022946 | 0.00022946 | 0.0 | 0.00 Modify | 0.67531 | 0.67531 | 0.67531 | 0.0 | 0.59 Other | | 0.0947 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899504.0 ave 899504 max 899504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899504 Ave neighs/atom = 224.87600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199614763008, Press = -1.50123946947756 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13872.551 -13872.551 -14015.051 -14015.051 275.67571 275.67571 47843.75 47843.75 259.16367 259.16367 22000 -13872.449 -13872.449 -14015.447 -14015.447 276.63918 276.63918 47905.723 47905.723 -1625.2357 -1625.2357 Loop time of 113.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.605 hours/ns, 8.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.81 | 112.81 | 112.81 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19997 | 0.19997 | 0.19997 | 0.0 | 0.18 Output | 0.00018004 | 0.00018004 | 0.00018004 | 0.0 | 0.00 Modify | 0.67655 | 0.67655 | 0.67655 | 0.0 | 0.59 Other | | 0.09454 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899210.0 ave 899210 max 899210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899210 Ave neighs/atom = 224.80250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.16169342284, Press = -0.587806511600184 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13872.449 -13872.449 -14015.447 -14015.447 276.63918 276.63918 47905.723 47905.723 -1625.2357 -1625.2357 23000 -13874.63 -13874.63 -14014.871 -14014.871 271.3055 271.3055 47878.043 47878.043 -846.41443 -846.41443 Loop time of 113.478 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.522 hours/ns, 8.812 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.51 | 112.51 | 112.51 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20074 | 0.20074 | 0.20074 | 0.0 | 0.18 Output | 0.00022907 | 0.00022907 | 0.00022907 | 0.0 | 0.00 Modify | 0.67681 | 0.67681 | 0.67681 | 0.0 | 0.60 Other | | 0.09478 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898554.0 ave 898554 max 898554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898554 Ave neighs/atom = 224.63850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.157004439627, Press = 1.92985534207643 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13874.63 -13874.63 -14014.871 -14014.871 271.3055 271.3055 47878.043 47878.043 -846.41443 -846.41443 24000 -13878.188 -13878.188 -14018.961 -14018.961 272.33394 272.33394 47813.684 47813.684 633.44684 633.44684 Loop time of 113.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.548 hours/ns, 8.805 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.6 | 112.6 | 112.6 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20073 | 0.20073 | 0.20073 | 0.0 | 0.18 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.67818 | 0.67818 | 0.67818 | 0.0 | 0.60 Other | | 0.09451 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898792.0 ave 898792 max 898792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898792 Ave neighs/atom = 224.69800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.143903596761, Press = 1.95499920780176 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13878.188 -13878.188 -14018.961 -14018.961 272.33394 272.33394 47813.684 47813.684 633.44684 633.44684 25000 -13875.025 -13875.025 -14015.648 -14015.648 272.04424 272.04424 47823.385 47823.385 686.86969 686.86969 Loop time of 102.852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.570 hours/ns, 9.723 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 | 101.88 | 101.88 | 101.88 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1967 | 0.1967 | 0.1967 | 0.0 | 0.19 Output | 0.00017646 | 0.00017646 | 0.00017646 | 0.0 | 0.00 Modify | 0.67405 | 0.67405 | 0.67405 | 0.0 | 0.66 Other | | 0.09908 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899504.0 ave 899504 max 899504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899504 Ave neighs/atom = 224.87600 Neighbor list builds = 0 Dangerous builds = 0 47845.9628634403 LAMMPS calculation completed 52783870149 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13808.706 -13808.706 -13983.933 -13983.933 338.98846 338.98846 48020.15 48020.15 -950.01248 -950.01248 26000 -13811.447 -13811.447 -13981.995 -13981.995 329.937 329.937 47977.273 47977.273 387.77576 387.77576 Loop time of 97.9448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.207 hours/ns, 10.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.947 | 96.947 | 96.947 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19679 | 0.19679 | 0.19679 | 0.0 | 0.20 Output | 0.0002357 | 0.0002357 | 0.0002357 | 0.0 | 0.00 Modify | 0.69909 | 0.69909 | 0.69909 | 0.0 | 0.71 Other | | 0.1022 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897922.0 ave 897922 max 897922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897922 Ave neighs/atom = 224.48050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875372442162, Press = -1.31709491398046 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13811.447 -13811.447 -13981.995 -13981.995 329.937 329.937 47977.273 47977.273 387.77576 387.77576 27000 -13814.587 -13814.587 -13986.219 -13986.219 332.03441 332.03441 47929.994 47929.994 1338.3348 1338.3348 Loop time of 91.0642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.296 hours/ns, 10.981 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 | 90.101 | 90.101 | 90.101 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19125 | 0.19125 | 0.19125 | 0.0 | 0.21 Output | 0.00017722 | 0.00017722 | 0.00017722 | 0.0 | 0.00 Modify | 0.66988 | 0.66988 | 0.66988 | 0.0 | 0.74 Other | | 0.1018 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898460.0 ave 898460 max 898460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898460 Ave neighs/atom = 224.61500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.980324107806, Press = 0.626592389083523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13814.587 -13814.587 -13986.219 -13986.219 332.03441 332.03441 47929.994 47929.994 1338.3348 1338.3348 28000 -13810.717 -13810.717 -13983 -13983 333.29369 333.29369 47999.407 47999.407 -352.49476 -352.49476 Loop time of 90.8198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.228 hours/ns, 11.011 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 | 89.861 | 89.861 | 89.861 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18972 | 0.18972 | 0.18972 | 0.0 | 0.21 Output | 0.00017716 | 0.00017716 | 0.00017716 | 0.0 | 0.00 Modify | 0.66625 | 0.66625 | 0.66625 | 0.0 | 0.73 Other | | 0.1026 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899064.0 ave 899064 max 899064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899064 Ave neighs/atom = 224.76600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.980343249233, Press = 1.84277278850657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13810.717 -13810.717 -13983 -13983 333.29369 333.29369 47999.407 47999.407 -352.49476 -352.49476 29000 -13815.073 -13815.073 -13984.778 -13984.778 328.30465 328.30465 48013.429 48013.429 -1016.1876 -1016.1876 Loop time of 92.4618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.684 hours/ns, 10.815 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 | 91.497 | 91.497 | 91.497 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19155 | 0.19155 | 0.19155 | 0.0 | 0.21 Output | 0.00017784 | 0.00017784 | 0.00017784 | 0.0 | 0.00 Modify | 0.67145 | 0.67145 | 0.67145 | 0.0 | 0.73 Other | | 0.1016 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898106.0 ave 898106 max 898106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898106 Ave neighs/atom = 224.52650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882640895208, Press = -0.031427431573335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13815.073 -13815.073 -13984.778 -13984.778 328.30465 328.30465 48013.429 48013.429 -1016.1876 -1016.1876 30000 -13813.39 -13813.39 -13983.871 -13983.871 329.80766 329.80766 47964.92 47964.92 542.56764 542.56764 Loop time of 108.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.134 hours/ns, 9.218 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 | 107.45 | 107.45 | 107.45 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20569 | 0.20569 | 0.20569 | 0.0 | 0.19 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.72658 | 0.72658 | 0.72658 | 0.0 | 0.67 Other | | 0.1033 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897888.0 ave 897888 max 897888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897888 Ave neighs/atom = 224.47200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864253002597, Press = -0.495467950828691 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13813.39 -13813.39 -13983.871 -13983.871 329.80766 329.80766 47964.92 47964.92 542.56764 542.56764 31000 -13810.277 -13810.277 -13982.328 -13982.328 332.84367 332.84367 47969.714 47969.714 597.73619 597.73619 Loop time of 93.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.936 hours/ns, 10.710 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 | 92.401 | 92.401 | 92.401 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1948 | 0.1948 | 0.1948 | 0.0 | 0.21 Output | 0.00017508 | 0.00017508 | 0.00017508 | 0.0 | 0.00 Modify | 0.67307 | 0.67307 | 0.67307 | 0.0 | 0.72 Other | | 0.1022 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898476.0 ave 898476 max 898476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898476 Ave neighs/atom = 224.61900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837453024686, Press = 0.0113822409307523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13810.277 -13810.277 -13982.328 -13982.328 332.84367 332.84367 47969.714 47969.714 597.73619 597.73619 32000 -13816.226 -13816.226 -13986.892 -13986.892 330.16437 330.16437 47976.464 47976.464 -75.864716 -75.864716 Loop time of 96.8221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.895 hours/ns, 10.328 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 | 95.815 | 95.815 | 95.815 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19889 | 0.19889 | 0.19889 | 0.0 | 0.21 Output | 0.00017593 | 0.00017593 | 0.00017593 | 0.0 | 0.00 Modify | 0.70386 | 0.70386 | 0.70386 | 0.0 | 0.73 Other | | 0.104 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898356.0 ave 898356 max 898356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898356 Ave neighs/atom = 224.58900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79445159884, Press = 0.792050913605076 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13816.226 -13816.226 -13986.892 -13986.892 330.16437 330.16437 47976.464 47976.464 -75.864716 -75.864716 33000 -13810.558 -13810.558 -13982.913 -13982.913 333.432 333.432 48027.046 48027.046 -1108.1846 -1108.1846 Loop time of 90.9221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.256 hours/ns, 10.998 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 | 89.961 | 89.961 | 89.961 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19102 | 0.19102 | 0.19102 | 0.0 | 0.21 Output | 0.00017553 | 0.00017553 | 0.00017553 | 0.0 | 0.00 Modify | 0.66827 | 0.66827 | 0.66827 | 0.0 | 0.73 Other | | 0.1015 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898132.0 ave 898132 max 898132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898132 Ave neighs/atom = 224.53300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748513236517, Press = 0.676751766085034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13810.558 -13810.558 -13982.913 -13982.913 333.432 333.432 48027.046 48027.046 -1108.1846 -1108.1846 34000 -13817.061 -13817.061 -13986.323 -13986.323 327.44849 327.44849 48011.982 48011.982 -1067.1598 -1067.1598 Loop time of 91.2956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.360 hours/ns, 10.953 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 | 90.324 | 90.324 | 90.324 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19501 | 0.19501 | 0.19501 | 0.0 | 0.21 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.67445 | 0.67445 | 0.67445 | 0.0 | 0.74 Other | | 0.1023 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898072.0 ave 898072 max 898072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898072 Ave neighs/atom = 224.51800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.7150286662, Press = -1.93890550240875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13817.061 -13817.061 -13986.323 -13986.323 327.44849 327.44849 48011.982 48011.982 -1067.1598 -1067.1598 35000 -13808.498 -13808.498 -13983.876 -13983.876 339.28032 339.28032 47942.289 47942.289 1334.2215 1334.2215 Loop time of 90.8644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.240 hours/ns, 11.005 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 | 89.902 | 89.902 | 89.902 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19281 | 0.19281 | 0.19281 | 0.0 | 0.21 Output | 0.00018139 | 0.00018139 | 0.00018139 | 0.0 | 0.00 Modify | 0.66852 | 0.66852 | 0.66852 | 0.0 | 0.74 Other | | 0.1009 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898066.0 ave 898066 max 898066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898066 Ave neighs/atom = 224.51650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.666309535397, Press = -1.49287139145232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13808.498 -13808.498 -13983.876 -13983.876 339.28032 339.28032 47942.289 47942.289 1334.2215 1334.2215 36000 -13812.533 -13812.533 -13982.781 -13982.781 329.35593 329.35593 47948.753 47948.753 1181.1152 1181.1152 Loop time of 96.5179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.811 hours/ns, 10.361 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 | 95.515 | 95.515 | 95.515 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19705 | 0.19705 | 0.19705 | 0.0 | 0.20 Output | 0.00022215 | 0.00022215 | 0.00022215 | 0.0 | 0.00 Modify | 0.70409 | 0.70409 | 0.70409 | 0.0 | 0.73 Other | | 0.1016 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898380.0 ave 898380 max 898380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898380 Ave neighs/atom = 224.59500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.678053000013, Press = 0.827837494583361 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13812.533 -13812.533 -13982.781 -13982.781 329.35593 329.35593 47948.753 47948.753 1181.1152 1181.1152 37000 -13807.242 -13807.242 -13979.435 -13979.435 333.1187 333.1187 47999.03 47999.03 55.831152 55.831152 Loop time of 90.876 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.243 hours/ns, 11.004 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 | 89.916 | 89.916 | 89.916 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19332 | 0.19332 | 0.19332 | 0.0 | 0.21 Output | 0.00017622 | 0.00017622 | 0.00017622 | 0.0 | 0.00 Modify | 0.66594 | 0.66594 | 0.66594 | 0.0 | 0.73 Other | | 0.1007 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898614.0 ave 898614 max 898614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898614 Ave neighs/atom = 224.65350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.698230958228, Press = 0.269342238611636 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13807.242 -13807.242 -13979.435 -13979.435 333.1187 333.1187 47999.03 47999.03 55.831152 55.831152 38000 -13813.315 -13813.315 -13986.335 -13986.335 334.71993 334.71993 47985.868 47985.868 -213.10097 -213.10097 Loop time of 90.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.213 hours/ns, 11.017 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 | 89.805 | 89.805 | 89.805 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19166 | 0.19166 | 0.19166 | 0.0 | 0.21 Output | 0.00017458 | 0.00017458 | 0.00017458 | 0.0 | 0.00 Modify | 0.66903 | 0.66903 | 0.66903 | 0.0 | 0.74 Other | | 0.1006 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898138.0 ave 898138 max 898138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898138 Ave neighs/atom = 224.53450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.67689076952, Press = -0.0778264079104517 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13813.315 -13813.315 -13986.335 -13986.335 334.71993 334.71993 47985.868 47985.868 -213.10097 -213.10097 39000 -13814.893 -13814.893 -13985.936 -13985.936 330.89434 330.89434 47987.457 47987.457 -324.60393 -324.60393 Loop time of 90.6974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.194 hours/ns, 11.026 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 | 89.737 | 89.737 | 89.737 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19171 | 0.19171 | 0.19171 | 0.0 | 0.21 Output | 0.00017708 | 0.00017708 | 0.00017708 | 0.0 | 0.00 Modify | 0.66852 | 0.66852 | 0.66852 | 0.0 | 0.74 Other | | 0.1005 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898038.0 ave 898038 max 898038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898038 Ave neighs/atom = 224.50950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715508233283, Press = 0.0189682618160305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13814.893 -13814.893 -13985.936 -13985.936 330.89434 330.89434 47987.457 47987.457 -324.60393 -324.60393 40000 -13808.005 -13808.005 -13980.36 -13980.36 333.43184 333.43184 48014.995 48014.995 -455.90289 -455.90289 Loop time of 90.7974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.222 hours/ns, 11.014 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 | 89.836 | 89.836 | 89.836 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19211 | 0.19211 | 0.19211 | 0.0 | 0.21 Output | 0.00017711 | 0.00017711 | 0.00017711 | 0.0 | 0.00 Modify | 0.66747 | 0.66747 | 0.66747 | 0.0 | 0.74 Other | | 0.1015 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898036.0 ave 898036 max 898036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898036 Ave neighs/atom = 224.50900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773961141377, Press = -0.727900447228713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13808.005 -13808.005 -13980.36 -13980.36 333.43184 333.43184 48014.995 48014.995 -455.90289 -455.90289 41000 -13811.841 -13811.841 -13984.673 -13984.673 334.35379 334.35379 47959.254 47959.254 690.62682 690.62682 Loop time of 102.989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.608 hours/ns, 9.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.94 | 101.94 | 101.94 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20778 | 0.20778 | 0.20778 | 0.0 | 0.20 Output | 0.0001774 | 0.0001774 | 0.0001774 | 0.0 | 0.00 Modify | 0.73954 | 0.73954 | 0.73954 | 0.0 | 0.72 Other | | 0.1048 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897694.0 ave 897694 max 897694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897694 Ave neighs/atom = 224.42350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814595749535, Press = -0.980512300651643 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13811.841 -13811.841 -13984.673 -13984.673 334.35379 334.35379 47959.254 47959.254 690.62682 690.62682 42000 -13812.968 -13812.968 -13986.079 -13986.079 334.89649 334.89649 47936.612 47936.612 1214.6744 1214.6744 Loop time of 94.9349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.371 hours/ns, 10.534 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 | 93.951 | 93.951 | 93.951 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19715 | 0.19715 | 0.19715 | 0.0 | 0.21 Output | 0.00017673 | 0.00017673 | 0.00017673 | 0.0 | 0.00 Modify | 0.68547 | 0.68547 | 0.68547 | 0.0 | 0.72 Other | | 0.1014 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898510.0 ave 898510 max 898510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898510 Ave neighs/atom = 224.62750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880742158495, Press = 0.178656999512195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13812.968 -13812.968 -13986.079 -13986.079 334.89649 334.89649 47936.612 47936.612 1214.6744 1214.6744 43000 -13809.213 -13809.213 -13980.751 -13980.751 331.85139 331.85139 47980.337 47980.337 471.61133 471.61133 Loop time of 112.021 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.117 hours/ns, 8.927 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 | 111.02 | 111.02 | 111.02 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20433 | 0.20433 | 0.20433 | 0.0 | 0.18 Output | 0.00018366 | 0.00018366 | 0.00018366 | 0.0 | 0.00 Modify | 0.69803 | 0.69803 | 0.69803 | 0.0 | 0.62 Other | | 0.09879 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898640.0 ave 898640 max 898640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898640 Ave neighs/atom = 224.66000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888808282084, Press = 1.42253971092928 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13809.213 -13809.213 -13980.751 -13980.751 331.85139 331.85139 47980.337 47980.337 471.61133 471.61133 44000 -13817.633 -13817.633 -13987.605 -13987.605 328.82288 328.82288 48055.148 48055.148 -2446.422 -2446.422 Loop time of 93.5446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.924 ns/day, 25.985 hours/ns, 10.690 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 | 92.579 | 92.579 | 92.579 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19211 | 0.19211 | 0.19211 | 0.0 | 0.21 Output | 0.00017559 | 0.00017559 | 0.00017559 | 0.0 | 0.00 Modify | 0.67209 | 0.67209 | 0.67209 | 0.0 | 0.72 Other | | 0.101 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898208.0 ave 898208 max 898208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898208 Ave neighs/atom = 224.55200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845548921044, Press = 0.0246735561646917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13817.633 -13817.633 -13987.605 -13987.605 328.82288 328.82288 48055.148 48055.148 -2446.422 -2446.422 45000 -13812.477 -13812.477 -13985.228 -13985.228 334.19871 334.19871 48014.032 48014.032 -969.96489 -969.96489 Loop time of 90.9841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.273 hours/ns, 10.991 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 | 90.023 | 90.023 | 90.023 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19216 | 0.19216 | 0.19216 | 0.0 | 0.21 Output | 0.00017802 | 0.00017802 | 0.00017802 | 0.0 | 0.00 Modify | 0.66751 | 0.66751 | 0.66751 | 0.0 | 0.73 Other | | 0.1012 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897468.0 ave 897468 max 897468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897468 Ave neighs/atom = 224.36700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852257225482, Press = -0.826200847975925 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13812.477 -13812.477 -13985.228 -13985.228 334.19871 334.19871 48014.032 48014.032 -969.96489 -969.96489 46000 -13810.548 -13810.548 -13982.721 -13982.721 333.08038 333.08038 47968.981 47968.981 597.58556 597.58556 Loop time of 91.0286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.286 hours/ns, 10.986 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 | 90.067 | 90.067 | 90.067 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19078 | 0.19078 | 0.19078 | 0.0 | 0.21 Output | 0.00017808 | 0.00017808 | 0.00017808 | 0.0 | 0.00 Modify | 0.6689 | 0.6689 | 0.6689 | 0.0 | 0.73 Other | | 0.1014 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898096.0 ave 898096 max 898096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898096 Ave neighs/atom = 224.52400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850313403833, Press = -0.3964691354796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13810.548 -13810.548 -13982.721 -13982.721 333.08038 333.08038 47968.981 47968.981 597.58556 597.58556 47000 -13811.636 -13811.636 -13982.891 -13982.891 331.30498 331.30498 47964.276 47964.276 706.70437 706.70437 Loop time of 90.8279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.230 hours/ns, 11.010 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 | 89.866 | 89.866 | 89.866 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19242 | 0.19242 | 0.19242 | 0.0 | 0.21 Output | 0.0001732 | 0.0001732 | 0.0001732 | 0.0 | 0.00 Modify | 0.66811 | 0.66811 | 0.66811 | 0.0 | 0.74 Other | | 0.101 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898264.0 ave 898264 max 898264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898264 Ave neighs/atom = 224.56600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852833317674, Press = 0.148780570664618 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13811.636 -13811.636 -13982.891 -13982.891 331.30498 331.30498 47964.276 47964.276 706.70437 706.70437 48000 -13814.144 -13814.144 -13984.239 -13984.239 329.06045 329.06045 48012.659 48012.659 -874.64714 -874.64714 Loop time of 91.2985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.361 hours/ns, 10.953 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 | 90.331 | 90.331 | 90.331 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19334 | 0.19334 | 0.19334 | 0.0 | 0.21 Output | 0.00017451 | 0.00017451 | 0.00017451 | 0.0 | 0.00 Modify | 0.67283 | 0.67283 | 0.67283 | 0.0 | 0.74 Other | | 0.101 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898374.0 ave 898374 max 898374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898374 Ave neighs/atom = 224.59350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86083793818, Press = 0.853705933811068 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13814.144 -13814.144 -13984.239 -13984.239 329.06045 329.06045 48012.659 48012.659 -874.64714 -874.64714 49000 -13811.513 -13811.513 -13980.529 -13980.529 326.97336 326.97336 48067.655 48067.655 -2133.997 -2133.997 Loop time of 91.3846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.385 hours/ns, 10.943 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 | 90.416 | 90.416 | 90.416 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19282 | 0.19282 | 0.19282 | 0.0 | 0.21 Output | 0.00017863 | 0.00017863 | 0.00017863 | 0.0 | 0.00 Modify | 0.67459 | 0.67459 | 0.67459 | 0.0 | 0.74 Other | | 0.1006 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898262.0 ave 898262 max 898262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898262 Ave neighs/atom = 224.56550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87160503288, Press = -1.42162970999933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13811.513 -13811.513 -13980.529 -13980.529 326.97336 326.97336 48067.655 48067.655 -2133.997 -2133.997 50000 -13805.496 -13805.496 -13982.695 -13982.695 342.80378 342.80378 47961.581 47961.581 892.99309 892.99309 Loop time of 91.4757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.410 hours/ns, 10.932 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 | 90.508 | 90.508 | 90.508 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19349 | 0.19349 | 0.19349 | 0.0 | 0.21 Output | 0.0002355 | 0.0002355 | 0.0002355 | 0.0 | 0.00 Modify | 0.67181 | 0.67181 | 0.67181 | 0.0 | 0.73 Other | | 0.1024 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897242.0 ave 897242 max 897242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897242 Ave neighs/atom = 224.31050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902476810408, Press = -1.23292897981443 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13805.496 -13805.496 -13982.695 -13982.695 342.80378 342.80378 47961.581 47961.581 892.99309 892.99309 51000 -13808.435 -13808.435 -13981.308 -13981.308 334.43432 334.43432 47930.46 47930.46 1879.7965 1879.7965 Loop time of 91.3533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.376 hours/ns, 10.947 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 | 90.385 | 90.385 | 90.385 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19387 | 0.19387 | 0.19387 | 0.0 | 0.21 Output | 0.0001798 | 0.0001798 | 0.0001798 | 0.0 | 0.00 Modify | 0.67276 | 0.67276 | 0.67276 | 0.0 | 0.74 Other | | 0.1014 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898636.0 ave 898636 max 898636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898636 Ave neighs/atom = 224.65900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931568461198, Press = 0.158035693156505 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13808.435 -13808.435 -13981.308 -13981.308 334.43432 334.43432 47930.46 47930.46 1879.7965 1879.7965 52000 -13815.069 -13815.069 -13987.936 -13987.936 334.42288 334.42288 47980.915 47980.915 -329.85655 -329.85655 Loop time of 91.3207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.367 hours/ns, 10.950 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 | 90.353 | 90.353 | 90.353 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19354 | 0.19354 | 0.19354 | 0.0 | 0.21 Output | 0.00017615 | 0.00017615 | 0.00017615 | 0.0 | 0.00 Modify | 0.6722 | 0.6722 | 0.6722 | 0.0 | 0.74 Other | | 0.1016 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898768.0 ave 898768 max 898768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898768 Ave neighs/atom = 224.69200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905022584537, Press = 0.815223873012376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13815.069 -13815.069 -13987.936 -13987.936 334.42288 334.42288 47980.915 47980.915 -329.85655 -329.85655 53000 -13810.463 -13810.463 -13985.013 -13985.013 337.67978 337.67978 48044.51 48044.51 -1812.164 -1812.164 Loop time of 91.3343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.371 hours/ns, 10.949 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 | 90.368 | 90.368 | 90.368 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19372 | 0.19372 | 0.19372 | 0.0 | 0.21 Output | 0.00022783 | 0.00022783 | 0.00022783 | 0.0 | 0.00 Modify | 0.67106 | 0.67106 | 0.67106 | 0.0 | 0.73 Other | | 0.1017 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898260.0 ave 898260 max 898260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898260 Ave neighs/atom = 224.56500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901796318494, Press = -0.361257729112375 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13810.463 -13810.463 -13985.013 -13985.013 337.67978 337.67978 48044.51 48044.51 -1812.164 -1812.164 54000 -13805.682 -13805.682 -13978.562 -13978.562 334.44815 334.44815 47994.884 47994.884 291.56793 291.56793 Loop time of 91.2057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.335 hours/ns, 10.964 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 | 90.24 | 90.24 | 90.24 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19227 | 0.19227 | 0.19227 | 0.0 | 0.21 Output | 0.00022636 | 0.00022636 | 0.00022636 | 0.0 | 0.00 Modify | 0.6718 | 0.6718 | 0.6718 | 0.0 | 0.74 Other | | 0.1019 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897690.0 ave 897690 max 897690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897690 Ave neighs/atom = 224.42250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901214279528, Press = -0.597284251048426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13805.682 -13805.682 -13978.562 -13978.562 334.44815 334.44815 47994.884 47994.884 291.56793 291.56793 55000 -13812.956 -13812.956 -13983.148 -13983.148 329.24776 329.24776 47975.451 47975.451 324.54918 324.54918 Loop time of 89.4962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.860 hours/ns, 11.174 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 | 88.536 | 88.536 | 88.536 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18745 | 0.18745 | 0.18745 | 0.0 | 0.21 Output | 0.00022041 | 0.00022041 | 0.00022041 | 0.0 | 0.00 Modify | 0.67026 | 0.67026 | 0.67026 | 0.0 | 0.75 Other | | 0.1026 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898254.0 ave 898254 max 898254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898254 Ave neighs/atom = 224.56350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937958136676, Press = -0.0694014309099535 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13812.956 -13812.956 -13983.148 -13983.148 329.24776 329.24776 47975.451 47975.451 324.54918 324.54918 56000 -13806.656 -13806.656 -13982.007 -13982.007 339.22876 339.22876 48009.063 48009.063 -449.6499 -449.6499 Loop time of 105.147 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.207 hours/ns, 9.511 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 | 104.08 | 104.08 | 104.08 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20572 | 0.20572 | 0.20572 | 0.0 | 0.20 Output | 0.00017601 | 0.00017601 | 0.00017601 | 0.0 | 0.00 Modify | 0.7588 | 0.7588 | 0.7588 | 0.0 | 0.72 Other | | 0.1065 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898322.0 ave 898322 max 898322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898322 Ave neighs/atom = 224.58050 Neighbor list builds = 0 Dangerous builds = 0 47985.6750688518 LAMMPS calculation completed