LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.07015 6.07015 6.07015 Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.298, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.99 | 12.99 | 12.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -6922.4167 0 -6781.2224 674.27217 223665.45 1000 273.6 -6765.3596 0 -6623.9327 -258.08797 228907.16 Loop time of 922.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.094 ns/day, 256.115 hours/ns, 1.085 timesteps/s 48.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 913.31 | 913.31 | 913.31 | 0.0 | 99.06 Neigh | 5.1593 | 5.1593 | 5.1593 | 0.0 | 0.56 Comm | 1.155 | 1.155 | 1.155 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.8198 | 1.8198 | 1.8198 | 0.0 | 0.20 Other | | 0.5744 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70614e+06 ave 1.70614e+06 max 1.70614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706138 Ave neighs/atom = 426.534 Neighbor list builds = 6 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 273.6 -6765.3596 0 -6623.9327 -258.08797 228907.16 2000 277.85617 -6774.9411 0 -6631.3141 -1.1345961 228197.17 Loop time of 834.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 231.932 hours/ns, 1.198 timesteps/s 52.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 826.53 | 826.53 | 826.53 | 0.0 | 98.99 Neigh | 4.4488 | 4.4488 | 4.4488 | 0.0 | 0.53 Comm | 1.0819 | 1.0819 | 1.0819 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.2351 | 2.2351 | 2.2351 | 0.0 | 0.27 Other | | 0.6642 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70787e+06 ave 1.70787e+06 max 1.70787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1707870 Ave neighs/atom = 426.967 Neighbor list builds = 5 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 277.85617 -6774.9411 0 -6631.3141 -1.1345961 228197.17 3000 281.59653 -6783.7405 0 -6638.1801 -17.342485 228071.03 Loop time of 847.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.102 ns/day, 235.285 hours/ns, 1.181 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 837.98 | 837.98 | 837.98 | 0.0 | 98.93 Neigh | 4.6909 | 4.6909 | 4.6909 | 0.0 | 0.55 Comm | 1.5744 | 1.5744 | 1.5744 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.1987 | 2.1987 | 2.1987 | 0.0 | 0.26 Other | | 0.5795 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71071e+06 ave 1.71071e+06 max 1.71071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1710711 Ave neighs/atom = 427.678 Neighbor list builds = 5 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 281.59653 -6783.7405 0 -6638.1801 -17.342485 228071.03 4000 264.13815 -6779.2419 0 -6642.7059 -47.611925 228134.08 Loop time of 856.544 on 1 procs for 1000 steps with 4000 atoms Performance: 0.101 ns/day, 237.929 hours/ns, 1.167 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 847.87 | 847.87 | 847.87 | 0.0 | 98.99 Neigh | 4.9218 | 4.9218 | 4.9218 | 0.0 | 0.57 Comm | 0.84711 | 0.84711 | 0.84711 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.3777 | 2.3777 | 2.3777 | 0.0 | 0.28 Other | | 0.5271 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71254e+06 ave 1.71254e+06 max 1.71254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712535 Ave neighs/atom = 428.134 Neighbor list builds = 5 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 264.13815 -6779.2419 0 -6642.7059 -47.611925 228134.08 5000 274.93532 -6775.1163 0 -6632.9992 210.81958 227778.59 Loop time of 946.483 on 1 procs for 1000 steps with 4000 atoms Performance: 0.091 ns/day, 262.912 hours/ns, 1.057 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 937.3 | 937.3 | 937.3 | 0.0 | 99.03 Neigh | 5.3673 | 5.3673 | 5.3673 | 0.0 | 0.57 Comm | 1.2272 | 1.2272 | 1.2272 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.1731 | 2.1731 | 2.1731 | 0.0 | 0.23 Other | | 0.4108 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70776e+06 ave 1.70776e+06 max 1.70776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1707761 Ave neighs/atom = 426.94 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 278.280124397618, Press = 61.4099397548114 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 274.93532 -6775.1163 0 -6632.9992 210.81958 227778.59 6000 267.47767 -6776.7994 0 -6638.5371 -145.78921 228392.69 Loop time of 944.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.091 ns/day, 262.328 hours/ns, 1.059 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 934.41 | 934.41 | 934.41 | 0.0 | 98.94 Neigh | 5.9843 | 5.9843 | 5.9843 | 0.0 | 0.63 Comm | 1.042 | 1.042 | 1.042 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.9813 | 1.9813 | 1.9813 | 0.0 | 0.21 Other | | 0.9645 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70894e+06 ave 1.70894e+06 max 1.70894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1708937 Ave neighs/atom = 427.234 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 272.392885795988, Press = -0.564461450979949 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 267.47767 -6776.7994 0 -6638.5371 -145.78921 228392.69 7000 283.30902 -6777.4543 0 -6631.0087 -33.965732 228244.46 Loop time of 953.455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.091 ns/day, 264.849 hours/ns, 1.049 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 944.31 | 944.31 | 944.31 | 0.0 | 99.04 Neigh | 5.0425 | 5.0425 | 5.0425 | 0.0 | 0.53 Comm | 0.93628 | 0.93628 | 0.93628 | 0.0 | 0.10 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 2.6211 | 2.6211 | 2.6211 | 0.0 | 0.27 Other | | 0.545 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71155e+06 ave 1.71155e+06 max 1.71155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1711551 Ave neighs/atom = 427.888 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.333403618633, Press = 7.62602462498132 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 283.30902 -6777.4543 0 -6631.0087 -33.965732 228244.46 8000 270.84389 -6777.7502 0 -6637.7479 120.88623 227855.9 Loop time of 1070.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 297.273 hours/ns, 0.934 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1060 | 1060 | 1060 | 0.0 | 99.05 Neigh | 5.9344 | 5.9344 | 5.9344 | 0.0 | 0.55 Comm | 1.255 | 1.255 | 1.255 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.2423 | 2.2423 | 2.2423 | 0.0 | 0.21 Other | | 0.7872 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7091e+06 ave 1.7091e+06 max 1.7091e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1709105 Ave neighs/atom = 427.276 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.148833807319, Press = 0.983817510901758 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 270.84389 -6777.7502 0 -6637.7479 120.88623 227855.9 9000 274.4225 -6775.2448 0 -6633.3927 -152.54472 228457.54 Loop time of 1193.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.072 ns/day, 331.483 hours/ns, 0.838 timesteps/s 37.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1179.4 | 1179.4 | 1179.4 | 0.0 | 98.83 Neigh | 7.6508 | 7.6508 | 7.6508 | 0.0 | 0.64 Comm | 1.5906 | 1.5906 | 1.5906 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 3.2458 | 3.2458 | 3.2458 | 0.0 | 0.27 Other | | 1.442 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70744e+06 ave 1.70744e+06 max 1.70744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1707444 Ave neighs/atom = 426.861 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.266132286872, Press = 1.13647787472853 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 274.4225 -6775.2448 0 -6633.3927 -152.54472 228457.54 10000 275.03648 -6776.6092 0 -6634.4397 13.55578 228112.87 Loop time of 1113.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 309.173 hours/ns, 0.898 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1102.4 | 1102.4 | 1102.4 | 0.0 | 99.05 Neigh | 6.0576 | 6.0576 | 6.0576 | 0.0 | 0.54 Comm | 1.1603 | 1.1603 | 1.1603 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.748 | 2.748 | 2.748 | 0.0 | 0.25 Other | | 0.6159 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71092e+06 ave 1.71092e+06 max 1.71092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1710921 Ave neighs/atom = 427.73 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.502606962796, Press = 2.04932532322944 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 275.03648 -6776.6092 0 -6634.4397 13.55578 228112.87 11000 276.79996 -6773.1267 0 -6630.0457 51.275163 228144.18 Loop time of 1117.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 310.406 hours/ns, 0.895 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1106.7 | 1106.7 | 1106.7 | 0.0 | 99.04 Neigh | 5.5442 | 5.5442 | 5.5442 | 0.0 | 0.50 Comm | 1.6916 | 1.6916 | 1.6916 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.8082 | 2.8082 | 2.8082 | 0.0 | 0.25 Other | | 0.6898 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71016e+06 ave 1.71016e+06 max 1.71016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1710159 Ave neighs/atom = 427.54 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.473990207745, Press = 1.07799448712345 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 276.79996 -6773.1267 0 -6630.0457 51.275163 228144.18 12000 274.21315 -6773.4291 0 -6631.6852 -43.909856 228302.72 Loop time of 1119.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 310.863 hours/ns, 0.894 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1108.4 | 1108.4 | 1108.4 | 0.0 | 99.04 Neigh | 5.56 | 5.56 | 5.56 | 0.0 | 0.50 Comm | 1.0493 | 1.0493 | 1.0493 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.9774 | 2.9774 | 2.9774 | 0.0 | 0.27 Other | | 1.153 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7103e+06 ave 1.7103e+06 max 1.7103e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1710296 Ave neighs/atom = 427.574 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.47335266654, Press = 0.690799895571609 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 274.21315 -6773.4291 0 -6631.6852 -43.909856 228302.72 13000 274.97977 -6774.2703 0 -6632.1301 8.0922174 228182.81 Loop time of 1060.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 294.470 hours/ns, 0.943 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1048.6 | 1048.6 | 1048.6 | 0.0 | 98.92 Neigh | 6.0034 | 6.0034 | 6.0034 | 0.0 | 0.57 Comm | 1.4332 | 1.4332 | 1.4332 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.3762 | 3.3762 | 3.3762 | 0.0 | 0.32 Other | | 0.6456 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71106e+06 ave 1.71106e+06 max 1.71106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1711055 Ave neighs/atom = 427.764 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.32610419931, Press = 1.003353437517 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 274.97977 -6774.2703 0 -6632.1301 8.0922174 228182.81 14000 273.7435 -6775.8404 0 -6634.3393 -9.3657227 228179.67 Loop time of 1064.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 295.777 hours/ns, 0.939 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1055.2 | 1055.2 | 1055.2 | 0.0 | 99.10 Neigh | 5.6417 | 5.6417 | 5.6417 | 0.0 | 0.53 Comm | 0.89991 | 0.89991 | 0.89991 | 0.0 | 0.08 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.6459 | 2.6459 | 2.6459 | 0.0 | 0.25 Other | | 0.4005 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71025e+06 ave 1.71025e+06 max 1.71025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1710249 Ave neighs/atom = 427.562 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.364550035975, Press = 0.74145304190752 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 273.7435 -6775.8404 0 -6634.3393 -9.3657227 228179.67 15000 276.1515 -6777.9874 0 -6635.2416 -19.946723 228158.59 Loop time of 1036.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.083 ns/day, 288.004 hours/ns, 0.964 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1022.6 | 1022.6 | 1022.6 | 0.0 | 98.63 Neigh | 5.5198 | 5.5198 | 5.5198 | 0.0 | 0.53 Comm | 1.5173 | 1.5173 | 1.5173 | 0.0 | 0.15 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 4.946 | 4.946 | 4.946 | 0.0 | 0.48 Other | | 2.269 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7095e+06 ave 1.7095e+06 max 1.7095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1709497 Ave neighs/atom = 427.374 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.278795556751, Press = 0.577425267831458 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 276.1515 -6777.9874 0 -6635.2416 -19.946723 228158.59 16000 275.94092 -6777.4827 0 -6634.8457 12.341527 228101.3 Loop time of 938.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.092 ns/day, 260.585 hours/ns, 1.066 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 928.66 | 928.66 | 928.66 | 0.0 | 98.99 Neigh | 5.3722 | 5.3722 | 5.3722 | 0.0 | 0.57 Comm | 1.3856 | 1.3856 | 1.3856 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.162 | 2.162 | 2.162 | 0.0 | 0.23 Other | | 0.5257 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71071e+06 ave 1.71071e+06 max 1.71071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1710714 Ave neighs/atom = 427.678 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.317624205073, Press = 0.535916355941546 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 275.94092 -6777.4827 0 -6634.8457 12.341527 228101.3 17000 270.01326 -6776.7388 0 -6637.1659 15.401434 228087.98 Loop time of 909.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.095 ns/day, 252.532 hours/ns, 1.100 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 899.74 | 899.74 | 899.74 | 0.0 | 98.97 Neigh | 4.6678 | 4.6678 | 4.6678 | 0.0 | 0.51 Comm | 0.96756 | 0.96756 | 0.96756 | 0.0 | 0.11 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 3.1657 | 3.1657 | 3.1657 | 0.0 | 0.35 Other | | 0.5689 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70993e+06 ave 1.70993e+06 max 1.70993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1709928 Ave neighs/atom = 427.482 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.216833158158, Press = 0.354829396935651 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 270.01326 -6776.7388 0 -6637.1659 15.401434 228087.98 18000 266.56061 -6779.8388 0 -6642.0506 -88.121225 228212.52 Loop time of 878.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.098 ns/day, 244.045 hours/ns, 1.138 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 869.91 | 869.91 | 869.91 | 0.0 | 99.01 Neigh | 5.1558 | 5.1558 | 5.1558 | 0.0 | 0.59 Comm | 1.1567 | 1.1567 | 1.1567 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.0916 | 2.0916 | 2.0916 | 0.0 | 0.24 Other | | 0.2533 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71206e+06 ave 1.71206e+06 max 1.71206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712063 Ave neighs/atom = 428.016 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.136712520246, Press = 0.539457049171144 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 266.56061 -6779.8388 0 -6642.0506 -88.121225 228212.52 19000 276.032 -6776.3337 0 -6633.6497 186.86423 227795.82 Loop time of 794.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 220.706 hours/ns, 1.259 timesteps/s 55.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.2 | 787.2 | 787.2 | 0.0 | 99.08 Neigh | 3.6699 | 3.6699 | 3.6699 | 0.0 | 0.46 Comm | 1.1198 | 1.1198 | 1.1198 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.9928 | 1.9928 | 1.9928 | 0.0 | 0.25 Other | | 0.5529 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71259e+06 ave 1.71259e+06 max 1.71259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712591 Ave neighs/atom = 428.148 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.069851982745, Press = 1.01812416863103 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 276.032 -6776.3337 0 -6633.6497 186.86423 227795.82 20000 273.63293 -6776.3538 0 -6634.9099 12.82349 228116.05 Loop time of 772.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.112 ns/day, 214.554 hours/ns, 1.295 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 759.82 | 759.82 | 759.82 | 0.0 | 98.37 Neigh | 5.0803 | 5.0803 | 5.0803 | 0.0 | 0.66 Comm | 1.405 | 1.405 | 1.405 | 0.0 | 0.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 5.6377 | 5.6377 | 5.6377 | 0.0 | 0.73 Other | | 0.4496 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70642e+06 ave 1.70642e+06 max 1.70642e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706415 Ave neighs/atom = 426.604 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.015035054096, Press = -0.28387613800155 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 273.63293 -6776.3538 0 -6634.9099 12.82349 228116.05 21000 279.12528 -6774.479 0 -6630.196 -169.1718 228545.14 Loop time of 716.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 199.037 hours/ns, 1.396 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 708.46 | 708.46 | 708.46 | 0.0 | 98.87 Neigh | 4.9948 | 4.9948 | 4.9948 | 0.0 | 0.70 Comm | 0.47681 | 0.47681 | 0.47681 | 0.0 | 0.07 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.068 | 2.068 | 2.068 | 0.0 | 0.29 Other | | 0.5345 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70838e+06 ave 1.70838e+06 max 1.70838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1708380 Ave neighs/atom = 427.095 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.097316985573, Press = 0.625346374879198 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 279.12528 -6774.479 0 -6630.196 -169.1718 228545.14 22000 274.02811 -6778.0623 0 -6636.4141 62.53021 227982.61 Loop time of 647.606 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 179.891 hours/ns, 1.544 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 641.13 | 641.13 | 641.13 | 0.0 | 99.00 Neigh | 4.0556 | 4.0556 | 4.0556 | 0.0 | 0.63 Comm | 0.63977 | 0.63977 | 0.63977 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.4433 | 1.4433 | 1.4433 5222 | 0.0 | 0.23 Other | | 0.2987 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70369e+06 ave 1.70369e+06 max 1.70369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1703691 Ave neighs/atom = 425.923 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.518278578549, Press = -0.200845156911516 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 312.96941 -6753.8273 0 -6592.0499 -136.93396 229121.89 23000 302.28404 -6755.1791 0 -6598.9251 223.60929 228320.62 Loop time of 776.375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 215.660 hours/ns, 1.288 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 767.37 | 767.37 | 767.37 | 0.0 | 98.84 Neigh | 5.6327 | 5.6327 | 5.6327 | 0.0 | 0.73 Comm | 0.97324 | 0.97324 | 0.97324 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.8951 | 1.8951 | 1.8951 | 0.0 | 0.24 Other | | 0.5078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70774e+06 ave 1.70774e+06 max 1.70774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1707741 Ave neighs/atom = 426.935 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.430231927697, Press = 0.00858939578396386 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 302.28404 -6755.1791 0 -6598.9251 223.60929 228320.62 24000 308.98619 -6753.8703 0 -6594.1519 -218.96329 229269.4 Loop time of 751.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.616 hours/ns, 1.332 timesteps/s 58.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 741.85 | 741.85 | 741.85 | 0.0 | 98.78 Neigh | 5.8023 | 5.8023 | 5.8023 | 0.0 | 0.77 Comm | 0.75509 | 0.75509 | 0.75509 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.2196 | 2.2196 | 2.2196 | 0.0 | 0.30 Other | | 0.396 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70406e+06 ave 1.70406e+06 max 1.70406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1704059 Ave neighs/atom = 426.015 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.351115364403, Press = 0.487206508705909 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 308.98619 -6753.8703 0 -6594.1519 -218.96329 229269.4 25000 310.1771 -6752.7108 0 -6592.3767 6.8093458 228831.94 Loop time of 711.428 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 197.619 hours/ns, 1.406 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 702.82 | 702.82 | 702.82 | 0.0 | 98.79 Neigh | 4.7339 | 4.7339 | 4.7339 | 0.0 | 0.67 Comm | 1.0937 | 1.0937 | 1.0937 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.3139 | 2.3139 | 2.3139 | 0.0 | 0.33 Other | | 0.4653 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70378e+06 ave 1.70378e+06 max 1.70378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1703776 Ave neighs/atom = 425.944 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.351130018081, Press = -0.558613032655175 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 310.1771 -6752.7108 0 -6592.3767 6.8093458 228831.94 26000 316.16615 -6755.3484 0 -6591.9185 65.603104 228697.4 Loop time of 708.232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.731 hours/ns, 1.412 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 701.04 | 701.04 | 701.04 | 0.0 | 98.98 Neigh | 4.7176 | 4.7176 | 4.7176 | 0.0 | 0.67 Comm | 0.6685 | 0.6685 | 0.6685 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.4213 | 1.4213 | 1.4213 | 0.0 | 0.20 Other | | 0.3873 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70748e+06 ave 1.70748e+06 max 1.70748e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1707485 Ave neighs/atom = 426.871 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.366185617792, Press = 0.227361074754853 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 316.16615 -6755.3484 0 -6591.9185 65.603104 228697.4 27000 310.27175 -6752.9415 0 -6592.5585 -107.02311 229053.14 Loop time of 693.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 192.711 hours/ns, 1.441 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 685.57 | 685.57 | 685.57 | 0.0 | 98.82 Neigh | 4.8996 | 4.8996 | 4.8996 | 0.0 | 0.71 Comm | 0.80366 | 0.80366 | 0.80366 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.029 | 2.029 | 2.029 | 0.0 | 0.29 Other | | 0.4566 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70384e+06 ave 1.70384e+06 max 1.70384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1703838 Ave neighs/atom = 425.959 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.437036972221, Press = -0.234080356903896 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 310.27175 -6752.9415 0 -6592.5585 -107.02311 229053.14 28000 321.86513 -6751.0347 0 -6584.6589 86.690096 228781.3 Loop time of 621.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.741 hours/ns, 1.608 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.73 | 615.73 | 615.73 | 0.0 | 99.01 Neigh | 3.481 | 3.481 | 3.481 | 0.0 | 0.56 Comm | 0.86803 | 0.86803 | 0.86803 | 0.0 | 0.14 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 1.3995 | 1.3995 | 1.3995 | 0.0 | 0.23 Other | | 0.3892 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70508e+06 ave 1.70508e+06 max 1.70508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1705079 Ave neighs/atom = 426.27 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.410232284195, Press = -0.0499574911951698 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 321.86513 -6751.0347 0 -6584.6589 86.690096 228781.3 29000 314.88618 -6759.5746 0 -6596.8064 -143.1628 229005.5 Loop time of 656.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.499 hours/ns, 1.522 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.75 | 650.75 | 650.75 | 0.0 | 99.05 Neigh | 3.793 | 3.793 | 3.793 | 0.0 | 0.58 Comm | 0.63085 | 0.63085 | 0.63085 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.5628 | 1.5628 | 1.5628 | 0.0 | 0.24 Other | | 0.2552 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70858e+06 ave 1.70858e+06 max 1.70858e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1708577 Ave neighs/atom = 427.144 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.418686854434, Press = 0.318591690389233 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 314.88618 -6759.5746 0 -6596.8064 -143.1628 229005.5 30000 315.54918 -6754.4261 0 -6591.3152 -13.074396 228868.36 Loop time of 894.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.097 ns/day, 248.464 hours/ns, 1.118 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 884.18 | 884.18 | 884.18 | 0.0 | 98.85 Neigh | 6.2954 | 6.2954 | 6.2954 | 0.0 | 0.70 Comm | 1.1193 | 1.1193 | 1.1193 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.1133 | 2.1133 | 2.1133 | 0.0 | 0.24 Other | | 0.761 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70634e+06 ave 1.70634e+06 max 1.70634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706341 Ave neighs/atom = 426.585 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.427226642394, Press = -0.655161669392554 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 315.54918 -6754.4261 0 -6591.3152 -13.074396 228868.36 31000 319.04182 -6757.9704 0 -6593.0541 139.34314 228508.32 Loop time of 1050.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 291.754 hours/ns, 0.952 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1037.9 | 1037.9 | 1037.9 | 0.0 | 98.82 Neigh | 7.4279 | 7.4279 | 7.4279 | 0.0 | 0.71 Comm | 1.0351 | 1.0351 | 1.0351 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.3249 | 3.3249 | 3.3249 | 0.0 | 0.32 Other | | 0.6389 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70823e+06 ave 1.70823e+06 max 1.70823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1708226 Ave neighs/atom = 427.057 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.451809389658, Press = 0.244955736732394 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 319.04182 -6757.9704 0 -6593.0541 139.34314 228508.32 32000 310.72057 -6757.1273 0 -6596.5123 -135.89171 229017.18 Loop time of 1122.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 311.761 hours/ns, 0.891 timesteps/s 38.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1111.2 | 1111.2 | 1111.2 | 0.0 | 99.00 Neigh | 6.5614 | 6.5614 | 6.5614 | 0.0 | 0.58 Comm | 1.1556 | 1.1556 | 1.1556 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.9776 | 2.9776 | 2.9776 | 0.0 | 0.27 Other | | 0.4916 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7053e+06 ave 1.7053e+06 max 1.7053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1705303 Ave neighs/atom = 426.326 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.409085007934, Press = -0.0567346241050983 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 310.72057 -6757.1273 0 -6596.5123 -135.89171 229017.18 33000 315.77987 -6755.2054 0 -6591.9752 122.52343 228573.46 Loop time of 1238.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 344.151 hours/ns, 0.807 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1226.3 | 1226.3 | 1226.3 | 0.0 | 98.98 Neigh | 7.8587 | 7.8587 | 7.8587 | 0.0 | 0.63 Comm | 1.6117 | 1.6117 | 1.6117 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.3631 | 2.3631 | 2.3631 | 0.0 | 0.19 Other | | 0.8123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70521e+06 ave 1.70521e+06 max 1.70521e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1705213 Ave neighs/atom = 426.303 Neighbor list builds = 6 Dangerous builds = 0 228834.026819762 ALL DONE Total wall time: 8:17:48