LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.29216 5.29216 5.29216 Created orthogonal box = (0 0 0) to (52.9216 52.9216 52.9216) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000334978 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 148217.331689156 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -110.82174 -110.82174 -283.03075 -283.03075 333.15 333.15 148217.33 148217.33 1241.0117 1241.0117 1000 29.505821 29.505821 -134.47764 -134.47764 317.23713 317.23713 211361.74 211361.74 2272.7871 2272.7871 Loop time of 20.7266 on 1 procs for 1000 steps with 4000 atoms Performance: 4.169 ns/day, 5.757 hours/ns, 48.247 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.714 | 19.714 | 19.714 | 0.0 | 95.11 Neigh | 0.45747 | 0.45747 | 0.45747 | 0.0 | 2.21 Comm | 0.083312 | 0.083312 | 0.083312 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41306 | 0.41306 | 0.41306 | 0.0 | 1.99 Other | | 0.0589 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5925 ave 5925 max 5925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363906 ave 363906 max 363906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363906 Ave neighs/atom = 90.9765 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.379 | 5.379 | 5.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 29.505821 29.505821 -134.47764 -134.47764 317.23713 317.23713 211361.74 211361.74 2272.7871 2272.7871 2000 69.819037 69.819037 -99.981063 -99.981063 328.48981 328.48981 283298.2 283298.2 1136.894 1136.894 Loop time of 15.619 on 1 procs for 1000 steps with 4000 atoms Performance: 5.532 ns/day, 4.339 hours/ns, 64.025 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.656 | 14.656 | 14.656 | 0.0 | 93.83 Neigh | 0.49056 | 0.49056 | 0.49056 | 0.0 | 3.14 Comm | 0.06055 | 0.06055 | 0.06055 | 0.0 | 0.39 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.37431 | 0.37431 | 0.37431 | 0.0 | 2.40 Other | | 0.03768 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5266 ave 5266 max 5266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271504 ave 271504 max 271504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282452 Ave neighs/atom = 70.613 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 17.028124 17.028124 -113.75225 -113.75225 253.0035 253.0035 273486.98 273486.98 732.63835 732.63835 3000 41.406407 41.406407 -90.717745 -90.717745 255.60313 255.60313 338851.55 338851.55 494.48968 494.48968 Loop time of 12.5168 on 1 procs for 1000 steps with 4000 atoms Performance: 6.903 ns/day, 3.477 hours/ns, 79.893 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.807 | 11.807 | 11.807 | 0.0 | 94.33 Neigh | 0.34311 | 0.34311 | 0.34311 | 0.0 | 2.74 Comm | 0.055933 | 0.055933 | 0.055933 | 0.0 | 0.45 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27305 | 0.27305 | 0.27305 | 0.0 | 2.18 Other | | 0.03754 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4897 ave 4897 max 4897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228172 ave 228172 max 228172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228172 Ave neighs/atom = 57.043 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 41.406407 41.406407 -90.717745 -90.717745 255.60313 255.60313 338851.55 338851.55 494.48968 494.48968 4000 53.657145 53.657145 -75.512626 -75.512626 249.88768 249.88768 410185.15 410185.15 352.877 352.877 Loop time of 10.0179 on 1 procs for 1000 steps with 4000 atoms Performance: 8.625 ns/day, 2.783 hours/ns, 99.821 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2837 | 9.2837 | 9.2837 | 0.0 | 92.67 Neigh | 0.26855 | 0.26855 | 0.26855 | 0.0 | 2.68 Comm | 0.073765 | 0.073765 | 0.073765 | 0.0 | 0.74 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37394 | 0.37394 | 0.37394 | 0.0 | 3.73 Other | | 0.01793 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187704 ave 187704 max 187704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187704 Ave neighs/atom = 46.926 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 53.657145 53.657145 -75.512626 -75.512626 249.88768 249.88768 410185.15 410185.15 352.877 352.877 5000 67.763326 67.763326 -63.442612 -63.442612 253.82679 253.82679 489858.68 489858.68 268.69915 268.69915 Loop time of 8.57301 on 1 procs for 1000 steps with 4000 atoms Performance: 10.078 ns/day, 2.381 hours/ns, 116.645 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.755 | 7.755 | 7.755 | 0.0 | 90.46 Neigh | 0.28921 | 0.28921 | 0.28921 | 0.0 | 3.37 Comm | 0.10638 | 0.10638 | 0.10638 | 0.0 | 1.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35501 | 0.35501 | 0.35501 | 0.0 | 4.14 Other | | 0.06742 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4228 ave 4228 max 4228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158232 ave 158232 max 158232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158232 Ave neighs/atom = 39.558 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 251.52227896819, Press = 273.329340156933 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 67.763326 67.763326 -63.442612 -63.442612 253.82679 253.82679 489858.68 489858.68 268.69915 268.69915 6000 77.600521 77.600521 -53.474539 -53.474539 253.57359 253.57359 583332.98 583332.98 235.48107 235.48107 Loop time of 7.16697 on 1 procs for 1000 steps with 4000 atoms Performance: 12.055 ns/day, 1.991 hours/ns, 139.529 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3326 | 6.3326 | 6.3326 | 0.0 | 88.36 Neigh | 0.24988 | 0.24988 | 0.24988 | 0.0 | 3.49 Comm | 0.10979 | 0.10979 | 0.10979 | 0.0 | 1.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43797 | 0.43797 | 0.43797 | 0.0 | 6.11 Other | | 0.03667 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3932 ave 3932 max 3932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133110 ave 133110 max 133110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133110 Ave neighs/atom = 33.2775 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.061790467696, Press = 259.813753855838 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 77.600521 77.600521 -53.474539 -53.474539 253.57359 253.57359 583332.98 583332.98 235.48107 235.48107 7000 85.946446 85.946446 -45.849284 -45.849284 254.96778 254.96778 692752.44 692752.44 193.6157 193.6157 Loop time of 6.4963 on 1 procs for 1000 steps with 4000 atoms Performance: 13.300 ns/day, 1.805 hours/ns, 153.934 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7359 | 5.7359 | 5.7359 | 0.0 | 88.29 Neigh | 0.21907 | 0.21907 | 0.21907 | 0.0 | 3.37 Comm | 0.027542 | 0.027542 | 0.027542 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45717 | 0.45717 | 0.45717 | 0.0 | 7.04 Other | | 0.05663 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112802 ave 112802 max 112802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112802 Ave neighs/atom = 28.2005 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.278789546488, Press = 237.790279968719 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 85.946446 85.946446 -45.849284 -45.849284 254.96778 254.96778 692752.44 692752.44 193.6157 193.6157 8000 91.4244 91.4244 -37.837983 -37.837983 250.06684 250.06684 821166.6 821166.6 158.58581 158.58581 Loop time of 5.70711 on 1 procs for 1000 steps with 4000 atoms Performance: 15.139 ns/day, 1.585 hours/ns, 175.220 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0628 | 5.0628 | 5.0628 | 0.0 | 88.71 Neigh | 0.20867 | 0.20867 | 0.20867 | 0.0 | 3.66 Comm | 0.085875 | 0.085875 | 0.085875 | 0.0 | 1.50 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29375 | 0.29375 | 0.29375 | 0.0 | 5.15 Other | | 0.05602 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3463 ave 3463 max 3463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94884 ave 94884 max 94884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94884 Ave neighs/atom = 23.721 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.077318581663, Press = 218.854192767632 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 91.4244 91.4244 -37.837983 -37.837983 250.06684 250.06684 821166.6 821166.6 158.58581 158.58581 9000 98.877504 98.877504 -32.908904 -32.908904 254.94974 254.94974 969538.3 969538.3 133.85935 133.85935 Loop time of 4.32937 on 1 procs for 1000 steps with 4000 atoms Performance: 19.957 ns/day, 1.203 hours/ns, 230.980 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9271 | 3.9271 | 3.9271 | 0.0 | 90.71 Neigh | 0.18497 | 0.18497 | 0.18497 | 0.0 | 4.27 Comm | 0.025018 | 0.025018 | 0.025018 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17618 | 0.17618 | 0.17618 | 0.0 | 4.07 Other | | 0.01612 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3247 ave 3247 max 3247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79800 ave 79800 max 79800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79800 Ave neighs/atom = 19.95 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.091546648331, Press = 201.278223429502 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.412 | 5.412 | 5.412 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 98.877504 98.877504 -32.908904 -32.908904 254.94974 254.94974 969538.3 969538.3 133.85935 133.85935 10000 104.09596 104.09596 -27.464816 -27.464816 254.51324 254.51324 1145136.6 1145136.6 115.18212 115.18212 Loop time of 4.59334 on 1 procs for 1000 steps with 4000 atoms Performance: 18.810 ns/day, 1.276 hours/ns, 217.706 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8513 | 3.8513 | 3.8513 | 0.0 | 83.85 Neigh | 0.20588 | 0.20588 | 0.20588 | 0.0 | 4.48 Comm | 0.083953 | 0.083953 | 0.083953 | 0.0 | 1.83 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39638 | 0.39638 | 0.39638 | 0.0 | 8.63 Other | | 0.05581 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68338 ave 68338 max 68338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68338 Ave neighs/atom = 17.0845 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.139532358032, Press = 186.397487255012 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.419 | 5.419 | 5.419 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 104.09596 104.09596 -27.464816 -27.464816 254.51324 254.51324 1145136.6 1145136.6 115.18212 115.18212 11000 103.87739 103.87739 -24.392062 -24.392062 248.14596 248.14596 1352514.1 1352514.1 94.786238 94.786238 Loop time of 4.05859 on 1 procs for 1000 steps with 4000 atoms Performance: 21.288 ns/day, 1.127 hours/ns, 246.391 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3509 | 3.3509 | 3.3509 | 0.0 | 82.56 Neigh | 0.25468 | 0.25468 | 0.25468 | 0.0 | 6.28 Comm | 0.062645 | 0.062645 | 0.062645 | 0.0 | 1.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37486 | 0.37486 | 0.37486 | 0.0 | 9.24 Other | | 0.01545 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2903 ave 2903 max 2903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57654 ave 57654 max 57654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57654 Ave neighs/atom = 14.4135 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.161592748723, Press = 173.402256407594 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.435 | 5.435 | 5.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 103.87739 103.87739 -24.392062 -24.392062 248.14596 248.14596 1352514.1 1352514.1 94.786238 94.786238 12000 108.48887 108.48887 -20.589796 -20.589796 249.71143 249.71143 1597112.5 1597112.5 82.077472 82.077472 Loop time of 3.26029 on 1 procs for 1000 steps with 4000 atoms Performance: 26.501 ns/day, 0.906 hours/ns, 306.721 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7829 | 2.7829 | 2.7829 | 0.0 | 85.36 Neigh | 0.17848 | 0.17848 | 0.17848 | 0.0 | 5.47 Comm | 0.021462 | 0.021462 | 0.021462 | 0.0 | 0.66 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.26216 | 0.26216 | 0.26216 | 0.0 | 8.04 Other | | 0.01525 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2724 ave 2724 max 2724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49184 ave 49184 max 49184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49184 Ave neighs/atom = 12.296 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.222763839823, Press = 161.831622795334 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.443 | 5.443 | 5.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 108.48887 108.48887 -20.589796 -20.589796 249.71143 249.71143 1597112.5 1597112.5 82.077472 82.077472 13000 112.22025 112.22025 -17.6773 -17.6773 251.29562 251.29562 1884718.3 1884718.3 71.982927 71.982927 Loop time of 3.27126 on 1 procs for 1000 steps with 4000 atoms Performance: 26.412 ns/day, 0.909 hours/ns, 305.693 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6591 | 2.6591 | 2.6591 | 0.0 | 81.29 Neigh | 0.12314 | 0.12314 | 0.12314 | 0.0 | 3.76 Comm | 0.040087 | 0.040087 | 0.040087 | 0.0 | 1.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41389 | 0.41389 | 0.41389 | 0.0 | 12.65 Other | | 0.03503 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2485 ave 2485 max 2485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41976 ave 41976 max 41976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41976 Ave neighs/atom = 10.494 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.199238749368, Press = 151.418173854681 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.452 | 5.452 | 5.452 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 112.22025 112.22025 -17.6773 -17.6773 251.29562 251.29562 1884718.3 1884718.3 71.982927 71.982927 14000 114.96141 114.96141 -15.165263 -15.165263 251.73887 251.73887 2222229.5 2222229.5 59.915093 59.915093 Loop time of 2.89351 on 1 procs for 1000 steps with 4000 atoms Performance: 29.860 ns/day, 0.804 hours/ns, 345.601 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2905 | 2.2905 | 2.2905 | 0.0 | 79.16 Neigh | 0.11538 | 0.11538 | 0.11538 | 0.0 | 3.99 Comm | 0.058798 | 0.058798 | 0.058798 | 0.0 | 2.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41381 | 0.41381 | 0.41381 | 0.0 | 14.30 Other | | 0.01495 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2258 ave 2258 max 2258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35766 ave 35766 max 35766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35766 Ave neighs/atom = 8.9415 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.1842706458, Press = 141.980334171936 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.462 | 5.462 | 5.462 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 114.96141 114.96141 -15.165263 -15.165263 251.73887 251.73887 2222229.5 2222229.5 59.915093 59.915093 15000 118.41167 118.41167 -12.819596 -12.819596 253.87579 253.87579 2622193.3 2622193.3 51.666123 51.666123 Loop time of 2.74331 on 1 procs for 1000 steps with 4000 atoms Performance: 31.495 ns/day, 0.762 hours/ns, 364.523 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2349 | 2.2349 | 2.2349 | 0.0 | 81.47 Neigh | 0.089832 | 0.089832 | 0.089832 | 0.0 | 3.27 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3456 | 0.3456 | 0.3456 | 0.0 | 12.60 Other | | 0.05471 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134 ave 2134 max 2134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30140 ave 30140 max 30140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30140 Ave neighs/atom = 7.535 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.102937233669, Press = 133.497648898092 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.484 | 5.484 | 5.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 118.41167 118.41167 -12.819596 -12.819596 253.87579 253.87579 2622193.3 2622193.3 51.666123 51.666123 16000 119.32936 119.32936 -10.77199 -10.77199 251.68989 251.68989 3089863.3 3089863.3 42.396453 42.396453 Loop time of 2.59833 on 1 procs for 1000 steps with 4000 atoms Performance: 33.252 ns/day, 0.722 hours/ns, 384.862 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9024 | 1.9024 | 1.9024 | 0.0 | 73.21 Neigh | 0.13421 | 0.13421 | 0.13421 | 0.0 | 5.17 Comm | 0.06763 | 0.06763 | 0.06763 | 0.0 | 2.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47945 | 0.47945 | 0.47945 | 0.0 | 18.45 Other | | 0.01465 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2007 ave 2007 max 2007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25620 ave 25620 max 25620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25620 Ave neighs/atom = 6.405 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.108368637026, Press = 125.744588483034 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.497 | 5.497 | 5.497 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 119.32936 119.32936 -10.77199 -10.77199 251.68989 251.68989 3089863.3 3089863.3 42.396453 42.396453 17000 122.11312 122.11312 -9.4812558 -9.4812558 254.57824 254.57824 3637899.9 3637899.9 37.55066 37.55066 Loop time of 2.39088 on 1 procs for 1000 steps with 4000 atoms Performance: 36.137 ns/day, 0.664 hours/ns, 418.257 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8626 | 1.8626 | 1.8626 | 0.0 | 77.90 Neigh | 0.1098 | 0.1098 | 0.1098 | 0.0 | 4.59 Comm | 0.016971 | 0.016971 | 0.016971 | 0.0 | 0.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36689 | 0.36689 | 0.36689 | 0.0 | 15.35 Other | | 0.03457 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1889 ave 1889 max 1889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22082 ave 22082 max 22082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22082 Ave neighs/atom = 5.5205 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.069393195253, Press = 118.672989444568 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.523 | 5.523 | 5.523 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 122.11312 122.11312 -9.4812558 -9.4812558 254.57824 254.57824 3637899.9 3637899.9 37.55066 37.55066 18000 122.29178 122.29178 -8.1013854 -8.1013854 252.25443 252.25443 4283074.8 4283074.8 31.54675 31.54675 Loop time of 2.3205 on 1 procs for 1000 steps with 4000 atoms Performance: 37.233 ns/day, 0.645 hours/ns, 430.941 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7517 | 1.7517 | 1.7517 | 0.0 | 75.49 Neigh | 0.1261 | 0.1261 | 0.1261 | 0.0 | 5.43 Comm | 0.015513 | 0.015513 | 0.015513 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3933 | 0.3933 | 0.3933 | 0.0 | 16.95 Other | | 0.03389 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1777 ave 1777 max 1777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18968 ave 18968 max 18968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18968 Ave neighs/atom = 4.742 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.082979989296, Press = 112.229248124822 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.537 | 5.537 | 5.537 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 122.29178 122.29178 -8.1013854 -8.1013854 252.25443 252.25443 4283074.8 4283074.8 31.54675 31.54675 19000 122.17507 122.17507 -6.5187493 -6.5187493 248.96692 248.96692 5046807.9 5046807.9 26.803424 26.803424 Loop time of 1.23959 on 1 procs for 1000 steps with 4000 atoms Performance: 69.700 ns/day, 0.344 hours/ns, 806.717 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85953 | 0.85953 | 0.85953 | 0.0 | 69.34 Neigh | 0.046118 | 0.046118 | 0.046118 | 0.0 | 3.72 Comm | 0.075134 | 0.075134 | 0.075134 | 0.0 | 6.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22473 | 0.22473 | 0.22473 | 0.0 | 18.13 Other | | 0.03404 | | | 2.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1681 ave 1681 max 1681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16098 ave 16098 max 16098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16098 Ave neighs/atom = 4.0245 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.101852279668, Press = 106.362236599398 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.569 | 5.569 | 5.569 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 122.17507 122.17507 -6.5187493 -6.5187493 248.96692 248.96692 5046807.9 5046807.9 26.803424 26.803424 20000 124.47417 124.47417 -5.578152 -5.578152 251.59503 251.59503 5940982.9 5940982.9 23.06708 23.06708 Loop time of 1.77986 on 1 procs for 1000 steps with 4000 atoms Performance: 48.543 ns/day, 0.494 hours/ns, 561.842 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 68.70 Neigh | 0.1229 | 0.1229 | 0.1229 | 0.0 | 6.91 Comm | 0.074797 | 0.074797 | 0.074797 | 0.0 | 4.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32542 | 0.32542 | 0.32542 | 0.0 | 18.28 Other | | 0.034 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1569 ave 1569 max 1569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13618 ave 13618 max 13618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13618 Ave neighs/atom = 3.4045 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.091146871404, Press = 100.971810163882 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.604 | 5.604 | 5.604 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 124.47417 124.47417 -5.578152 -5.578152 251.59503 251.59503 5940982.9 5940982.9 23.06708 23.06708 21000 129.20951 129.20951 -4.7808638 -4.7808638 259.21346 259.21346 6991327.3 6991327.3 19.951603 19.951603 Loop time of 1.76993 on 1 procs for 1000 steps with 4000 atoms Performance: 48.816 ns/day, 0.492 hours/ns, 564.995 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2673 | 1.2673 | 1.2673 | 0.0 | 71.60 Neigh | 0.038039 | 0.038039 | 0.038039 | 0.0 | 2.15 Comm | 0.01402 | 0.01402 | 0.01402 | 0.0 | 0.79 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41662 | 0.41662 | 0.41662 | 0.0 | 23.54 Other | | 0.03393 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1514 ave 1514 max 1514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11526 ave 11526 max 11526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11526 Ave neighs/atom = 2.8815 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.088558638526, Press = 96.0213635496562 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.642 | 5.642 | 5.642 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 129.20951 129.20951 -4.7808638 -4.7808638 259.21346 259.21346 6991327.3 6991327.3 19.951603 19.951603 22000 128.38919 128.38919 -3.7585618 -3.7585618 255.6488 255.6488 8230277.6 8230277.6 17.175791 17.175791 Loop time of 1.86496 on 1 procs for 1000 steps with 4000 atoms Performance: 46.328 ns/day, 0.518 hours/ns, 536.204 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2666 | 1.2666 | 1.2666 | 0.0 | 67.91 Neigh | 0.038703 | 0.038703 | 0.038703 | 0.0 | 2.08 Comm | 0.03364 | 0.03364 | 0.03364 | 0.0 | 1.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49255 | 0.49255 | 0.49255 | 0.0 | 26.41 Other | | 0.03348 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9788 ave 9788 max 9788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9788 Ave neighs/atom = 2.447 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 253.108682579281, Press = 91.4696592700243 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.684 | 5.684 | 5.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 128.38919 128.38919 -3.7585618 -3.7585618 255.6488 255.6488 8230277.6 8230277.6 17.175791 17.175791 23000 128.94153 128.94153 -3.500515 -3.500515 256.21811 256.21811 9682424.4 9682424.4 14.448746 14.448746 Loop time of 1.47419 on 1 procs for 1000 steps with 4000 atoms Performance: 58.608 ns/day, 0.409 hours/ns, 678.337 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90115 | 0.90115 | 0.90115 | 0.0 | 61.13 Neigh | 0.14049 | 0.14049 | 0.14049 | 0.0 | 9.53 Comm | 0.01287 | 0.01287 | 0.01287 | 0.0 | 0.87 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38622 | 0.38622 | 0.38622 | 0.0 | 26.20 Other | | 0.03343 | | | 2.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8346 ave 8346 max 8346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8346 Ave neighs/atom = 2.0865 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 253.076484821145, Press = 87.269629649869 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.731 | 5.731 | 5.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 128.94153 128.94153 -3.500515 -3.500515 256.21811 256.21811 9682424.4 9682424.4 14.448746 14.448746 24000 128.47561 128.47561 -2.7873432 -2.7873432 253.93709 253.93709 11393812 11393812 12.202389 12.202389 Loop time of 1.33382 on 1 procs for 1000 steps with 4000 atoms Performance: 64.776 ns/day, 0.371 hours/ns, 749.724 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8415 | 0.8415 | 0.8415 | 0.0 | 63.09 Neigh | 0.11941 | 0.11941 | 0.11941 | 0.0 | 8.95 Comm | 0.012748 | 0.012748 | 0.012748 | 0.0 | 0.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31684 | 0.31684 | 0.31684 | 0.0 | 23.75 Other | | 0.04329 | | | 3.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1249 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6958 Ave neighs/atom = 1.7395 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 253.072407863015, Press = 83.3922125058773 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.781 | 5.781 | 5.781 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 128.47561 128.47561 -2.7873432 -2.7873432 253.93709 253.93709 11393812 11393812 12.202389 12.202389 25000 127.75594 127.75594 -2.3509064 -2.3509064 251.70051 251.70051 13392756 13392756 10.257108 10.257108 Loop time of 1.37103 on 1 procs for 1000 steps with 4000 atoms Performance: 63.018 ns/day, 0.381 hours/ns, 729.379 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88835 | 0.88835 | 0.88835 | 0.0 | 64.79 Neigh | 0.061496 | 0.061496 | 0.061496 | 0.0 | 4.49 Comm | 0.026425 | 0.026425 | 0.026425 | 0.0 | 1.93 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35072 | 0.35072 | 0.35072 | 0.0 | 25.58 Other | | 0.044 | | | 3.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5856 Ave neighs/atom = 1.464 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 253.083486482116, Press = 79.7990704768377 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.865 | 5.865 | 5.865 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 127.75594 127.75594 -2.3509064 -2.3509064 251.70051 251.70051 13392756 13392756 10.257108 10.257108 26000 128.97968 128.97968 -2.0346252 -2.0346252 253.45605 253.45605 15745299 15745299 8.8304104 8.8304104 Loop time of 1.18751 on 1 procs for 1000 steps with 4000 atoms Performance: 72.757 ns/day, 0.330 hours/ns, 842.097 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77905 | 0.77905 | 0.77905 | 0.0 | 65.60 Neigh | 0.080333 | 0.080333 | 0.080333 | 0.0 | 6.76 Comm | 0.041862 | 0.041862 | 0.041862 | 0.0 | 3.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25414 | 0.25414 | 0.25414 | 0.0 | 21.40 Other | | 0.03209 | | | 2.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1161 ave 1161 max 1161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5012 ave 5012 max 5012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5012 Ave neighs/atom = 1.253 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 253.079618630954, Press = 76.4703189495081 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.927 | 5.927 | 5.927 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 128.97968 128.97968 -2.0346252 -2.0346252 253.45605 253.45605 15745299 15745299 8.8304104 8.8304104 27000 130.1094 130.1094 -1.7435058 -1.7435058 255.0784 255.0784 18508877 18508877 7.5894886 7.5894886 Loop time of 1.24056 on 1 procs for 1000 steps with 4000 atoms Performance: 69.646 ns/day, 0.345 hours/ns, 806.088 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6941 | 0.6941 | 0.6941 | 0.0 | 55.95 Neigh | 0.079566 | 0.079566 | 0.079566 | 0.0 | 6.41 Comm | 0.011553 | 0.011553 | 0.011553 | 0.0 | 0.93 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.42275 | 0.42275 | 0.42275 | 0.0 | 34.08 Other | | 0.03256 | | | 2.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4308 ave 4308 max 4308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4308 Ave neighs/atom = 1.077 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 253.075769196438, Press = 73.3789752813347 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.029 | 6.029 | 6.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 130.1094 130.1094 -1.7435058 -1.7435058 255.0784 255.0784 18508877 18508877 7.5894886 7.5894886 28000 129.71615 129.71615 -1.5402429 -1.5402429 253.92438 253.92438 21748248 21748248 6.431719 6.431719 Loop time of 1.27843 on 1 procs for 1000 steps with 4000 atoms Performance: 67.583 ns/day, 0.355 hours/ns, 782.211 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8283 | 0.8283 | 0.8283 | 0.0 | 64.79 Neigh | 0.080673 | 0.080673 | 0.080673 | 0.0 | 6.31 Comm | 0.011292 | 0.011292 | 0.011292 | 0.0 | 0.88 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32979 | 0.32979 | 0.32979 | 0.0 | 25.80 Other | | 0.02834 | | | 2.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3700 ave 3700 max 3700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3700 Ave neighs/atom = 0.925 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 253.074499714248, Press = 70.5025767296607 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.143 | 6.143 | 6.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 129.71615 129.71615 -1.5402429 -1.5402429 253.92438 253.92438 21748248 21748248 6.431719 6.431719 29000 126.50202 126.50202 -1.2369082 -1.2369082 247.11963 247.11963 25535530 25535530 5.2829751 5.2829751 Loop time of 1.14285 on 1 procs for 1000 steps with 4000 atoms Performance: 75.601 ns/day, 0.317 hours/ns, 875.007 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64886 | 0.64886 | 0.64886 | 0.0 | 56.78 Neigh | 0.059555 | 0.059555 | 0.059555 | 0.0 | 5.21 Comm | 0.028804 | 0.028804 | 0.028804 | 0.0 | 2.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37404 | 0.37404 | 0.37404 | 0.0 | 32.73 Other | | 0.03156 | | | 2.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3068 ave 3068 max 3068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3068 Ave neighs/atom = 0.767 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 253.018622601585, Press = 67.8212445013349 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.269 | 6.269 | 6.269 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 126.50202 126.50202 -1.2369082 -1.2369082 247.11963 247.11963 25535530 25535530 5.2829751 5.2829751 30000 129.85821 129.85821 -1.1034977 -1.1034977 253.35431 253.35431 29962517 29962517 4.6627105 4.6627105 Loop time of 1.01073 on 1 procs for 1000 steps with 4000 atoms Performance: 85.483 ns/day, 0.281 hours/ns, 989.382 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6266 | 0.6266 | 0.6266 | 0.0 | 62.00 Neigh | 0.096801 | 0.096801 | 0.096801 | 0.0 | 9.58 Comm | 0.010363 | 0.010363 | 0.010363 | 0.0 | 1.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26486 | 0.26486 | 0.26486 | 0.0 | 26.21 Other | | 0.01206 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2562 ave 2562 max 2562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2562 Ave neighs/atom = 0.6405 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 253.004542342031, Press = 65.3187306511877 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.407 | 6.407 | 6.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 129.85821 129.85821 -1.1034977 -1.1034977 253.35431 253.35431 29962517 29962517 4.6627105 4.6627105 31000 129.57657 129.57657 -0.72525058 -0.72525058 252.07771 252.07771 35187439 35187439 3.9556346 3.9556346 Loop time of 1.07635 on 1 procs for 1000 steps with 4000 atoms Performance: 80.271 ns/day, 0.299 hours/ns, 929.065 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63886 | 0.63886 | 0.63886 | 0.0 | 59.35 Neigh | 0.13146 | 0.13146 | 0.13146 | 0.0 | 12.21 Comm | 0.052224 | 0.052224 | 0.052224 | 0.0 | 4.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24182 | 0.24182 | 0.24182 | 0.0 | 22.47 Other | | 0.01196 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 878 ave 878 max 878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2244 ave 2244 max 2244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2244 Ave neighs/atom = 0.561 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 253.016496455352, Press = 62.9810617594366 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.559 | 6.559 | 6.559 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 129.57657 129.57657 -0.72525058 -0.72525058 252.07771 252.07771 35187439 35187439 3.9556346 3.9556346 32000 130.69114 130.69114 -0.7892984 -0.7892984 254.35782 254.35782 41294060 41294060 3.3880211 3.3880211 Loop time of 1.06807 on 1 procs for 1000 steps with 4000 atoms Performance: 80.894 ns/day, 0.297 hours/ns, 936.272 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59006 | 0.59006 | 0.59006 | 0.0 | 55.25 Neigh | 0.090052 | 0.090052 | 0.090052 | 0.0 | 8.43 Comm | 0.010229 | 0.010229 | 0.010229 | 0.0 | 0.96 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36541 | 0.36541 | 0.36541 | 0.0 | 34.21 Other | | 0.01229 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 825 ave 825 max 825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1810 Ave neighs/atom = 0.4525 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 253.024426047837, Press = 60.7921258380528 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.725 | 6.725 | 6.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 130.69114 130.69114 -0.7892984 -0.7892984 254.35782 254.35782 41294060 41294060 3.3880211 3.3880211 33000 131.51787 131.51787 -0.62090891 -0.62090891 255.63143 255.63143 48431525 48431525 2.9142658 2.9142658 Loop time of 1.38803 on 1 procs for 1000 steps with 4000 atoms Performance: 62.247 ns/day, 0.386 hours/ns, 720.446 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81378 | 0.81378 | 0.81378 | 0.0 | 58.63 Neigh | 0.16505 | 0.16505 | 0.16505 | 0.0 | 11.89 Comm | 0.030063 | 0.030063 | 0.030063 | 0.0 | 2.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35268 | 0.35268 | 0.35268 | 0.0 | 25.41 Other | | 0.02642 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 787 ave 787 max 787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1508 ave 1508 max 1508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508 Ave neighs/atom = 0.377 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 253.027946865978, Press = 58.7394455398796 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.969 | 6.969 | 6.969 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 131.51787 131.51787 -0.62090891 -0.62090891 255.63143 255.63143 48431525 48431525 2.9142658 2.9142658 34000 132.22268 132.22268 -0.610551 -0.610551 256.97489 256.97489 56806228 56806228 2.4847985 2.4847985 Loop time of 1.1432 on 1 procs for 1000 steps with 4000 atoms Performance: 75.577 ns/day, 0.318 hours/ns, 874.738 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56141 | 0.56141 | 0.56141 | 0.0 | 49.11 Neigh | 0.18846 | 0.18846 | 0.18846 | 0.0 | 16.49 Comm | 0.0094459 | 0.0094459 | 0.0094459 | 0.0 | 0.83 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.35148 | 0.35148 | 0.35148 | 0.0 | 30.75 Other | | 0.03238 | | | 2.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1316 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1316 Ave neighs/atom = 0.329 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 253.031448436714, Press = 56.8123562674839 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.24 | 7.24 | 7.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 132.22268 132.22268 -0.610551 -0.610551 256.97489 256.97489 56806228 56806228 2.4847985 2.4847985 35000 125.44847 125.44847 -0.48754504 -0.48754504 243.63177 243.63177 66578011 66578011 2.014256 2.014256 Loop time of 1.01973 on 1 procs for 1000 steps with 4000 atoms Performance: 84.728 ns/day, 0.283 hours/ns, 980.648 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44826 | 0.44826 | 0.44826 | 0.0 | 43.96 Neigh | 0.1409 | 0.1409 | 0.1409 | 0.0 | 13.82 Comm | 0.0090981 | 0.0090981 | 0.0090981 | 0.0 | 0.89 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38984 | 0.38984 | 0.38984 | 0.0 | 38.23 Other | | 0.0316 | | | 3.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 719 ave 719 max 719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1084 ave 1084 max 1084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1084 Ave neighs/atom = 0.271 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.995124935063, Press = 54.9999502136868 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.541 | 7.541 | 7.541 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 125.44847 125.44847 -0.48754504 -0.48754504 243.63177 243.63177 66578011 66578011 2.014256 2.014256 36000 129.42475 129.42475 -0.40337586 -0.40337586 251.16131 251.16131 77988667 77988667 1.7751011 1.7751011 Loop time of 1.07187 on 1 procs for 1000 steps with 4000 atoms Performance: 80.607 ns/day, 0.298 hours/ns, 932.951 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52035 | 0.52035 | 0.52035 | 0.0 | 48.55 Neigh | 0.12667 | 0.12667 | 0.12667 | 0.0 | 11.82 Comm | 0.069326 | 0.069326 | 0.069326 | 0.0 | 6.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34363 | 0.34363 | 0.34363 | 0.0 | 32.06 Other | | 0.01186 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 661 ave 661 max 661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1002 ave 1002 max 1002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1002 Ave neighs/atom = 0.2505 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.962220770305, Press = 53.2934484092704 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.871 | 7.871 | 7.871 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 129.42475 129.42475 -0.40337586 -0.40337586 251.16131 251.16131 77988667 77988667 1.7751011 1.7751011 37000 130.87157 130.87157 -0.31414628 -0.31414628 253.78765 253.78765 91385993 91385993 1.5269275 1.5269275 Loop time of 1.06165 on 1 procs for 1000 steps with 4000 atoms Performance: 81.383 ns/day, 0.295 hours/ns, 941.931 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53811 | 0.53811 | 0.53811 | 0.0 | 50.69 Neigh | 0.17251 | 0.17251 | 0.17251 | 0.0 | 16.25 Comm | 0.028738 | 0.028738 | 0.028738 | 0.0 | 2.71 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31097 | 0.31097 | 0.31097 | 0.0 | 29.29 Other | | 0.01128 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 614 ave 614 max 614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 878 ave 878 max 878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 878 Ave neighs/atom = 0.2195 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 252.966771932322, Press = 51.6847467714099 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.234 | 8.234 | 8.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 130.87157 130.87157 -0.31414628 -0.31414628 253.78765 253.78765 91385993 91385993 1.5269275 1.5269275 38000 130.85889 130.85889 -0.2256052 -0.2256052 253.59184 253.59184 1.0702757e+08 1.0702757e+08 1.3058801 1.3058801 Loop time of 1.0902 on 1 procs for 1000 steps with 4000 atoms Performance: 79.251 ns/day, 0.303 hours/ns, 917.262 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62082 | 0.62082 | 0.62082 | 0.0 | 56.95 Neigh | 0.13361 | 0.13361 | 0.13361 | 0.0 | 12.26 Comm | 0.0088079 | 0.0088079 | 0.0088079 | 0.0 | 0.81 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27522 | 0.27522 | 0.27522 | 0.0 | 25.25 Other | | 0.05171 | | | 4.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 579 ave 579 max 579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686 Ave neighs/atom = 0.1715 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 252.939388799448, Press = 50.1657879862452 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.734 | 8.734 | 8.734 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.85889 130.85889 -0.2256052 -0.2256052 253.59184 253.59184 1.0702757e+08 1.0702757e+08 1.3058801 1.3058801 39000 131.65057 131.65057 -0.16492022 -0.16492022 255.006 255.006 1.2531853e+08 1.2531853e+08 1.1234245 1.1234245 Loop time of 0.92329 on 1 procs for 1000 steps with 4000 atoms Performance: 93.578 ns/day, 0.256 hours/ns, 1083.083 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32448 | 0.32448 | 0.32448 | 0.0 | 35.14 Neigh | 0.26826 | 0.26826 | 0.26826 | 0.0 | 29.05 Comm | 0.028208 | 0.028208 | 0.028208 | 0.0 | 3.06 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.27114 | 0.27114 | 0.27114 | 0.0 | 29.37 Other | | 0.03118 | | | 3.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 551 ave 551 max 551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582 Ave neighs/atom = 0.1455 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 252.931921365528, Press = 48.7299354288381 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.29 | 9.29 | 9.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 131.65057 131.65057 -0.16492022 -0.16492022 255.006 255.006 1.2531853e+08 1.2531853e+08 1.1234245 1.1234245 40000 130.14371 130.14371 -0.14487223 -0.14487223 252.05209 252.05209 1.4677054e+08 1.4677054e+08 0.95225577 0.95225577 Loop time of 0.676685 on 1 procs for 1000 steps with 4000 atoms Performance: 127.681 ns/day, 0.188 hours/ns, 1477.792 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27706 | 0.27706 | 0.27706 | 0.0 | 40.94 Neigh | 0.17844 | 0.17844 | 0.17844 | 0.0 | 26.37 Comm | 0.0080009 | 0.0080009 | 0.0080009 | 0.0 | 1.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20245 | 0.20245 | 0.20245 | 0.0 | 29.92 Other | | 0.0107 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490 ave 490 max 490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490 Ave neighs/atom = 0.1225 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 252.94895719575, Press = 47.3710345988064 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.903 | 9.903 | 9.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 130.14371 130.14371 -0.14487223 -0.14487223 252.05209 252.05209 1.4677054e+08 1.4677054e+08 0.95225577 0.95225577 41000 126.83866 126.83866 -0.16751051 -0.16751051 245.70205 245.70205 1.7174328e+08 1.7174328e+08 0.79036691 0.79036691 Loop time of 0.617447 on 1 procs for 1000 steps with 4000 atoms Performance: 139.931 ns/day, 0.172 hours/ns, 1619.572 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26117 | 0.26117 | 0.26117 | 0.0 | 42.30 Neigh | 0.10858 | 0.10858 | 0.10858 | 0.0 | 17.58 Comm | 0.0078127 | 0.0078127 | 0.0078127 | 0.0 | 1.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.22915 | 0.22915 | 0.22915 | 0.0 | 37.11 Other | | 0.01071 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 483 ave 483 max 483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432 Ave neighs/atom = 0.108 Neighbor list builds = 49 Dangerous builds = 0 ERROR: System volume 171743283.465156 A^3 has become larger than 148217331.689156 A^3. Aborting calculation. Total wall time: 0:02:27