Loading examples/controller/in.controller→examples/controller/in.controller.temp +0 −0 File moved. View file examples/controller/log.27Nov18.controller.g++.1→examples/controller/log.27Nov18.controller.temp.g++.1 +0 −0 File moved. View file examples/controller/log.27Nov18.controller.g++.4→examples/controller/log.27Nov18.controller.temp.g++.4 +0 −0 File moved. View file examples/controller/log.27Nov18.controller.wall.g++.1 0 → 100644 +142 −0 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt, thermostatted by fix controller units lj atom_style atomic boundary p p m processors * * 1 lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 10 0 10 -4 14 region slab block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 -6.71838) to (16.796 16.796 23.5143) 1 by 1 by 1 MPI processor grid create_atoms 1 region slab Created 4200 atoms Time spent = 0.000752687 secs mass 1 1.0 velocity all create 1.44 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 2 every 2 check yes fix 1 all nve fix 3 all langevin 1.5 1.5 0.5 412513 variable zhi internal $(10.5*zlat) variable zhi internal 17.635760009516324942 variable kwall equal 20.0 fix 2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi 20 0.0 2.5 variable pzz equal pzz fix ave all ave/time 10 10 100 v_pzz # equilibrate thermo_style custom step temp pxx pyy pzz f_ave v_zhi thermo 500 run 2500 Neighbor list info ... update every 2 steps, delay 2 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 12 12 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.639 | 3.639 | 3.639 Mbytes Step Temp Pxx Pyy Pzz f_ave v_zhi 0 1.44 -2.8234811 -2.8425184 -2.7022745 0 17.63576 500 1.4850596 3.1161377 2.9246345 2.9122136 2.9795403 17.63576 1000 1.4706875 2.4918963 2.4698964 2.3538419 2.5181301 17.63576 1500 1.4978967 1.9196563 2.0442863 1.978316 1.9215971 17.63576 2000 1.4738152 1.6424128 1.5875245 1.7098788 1.6222172 17.63576 2500 1.5012535 1.3324666 1.3078613 1.30772 1.3830807 17.63576 Loop time of 9.88972 on 1 procs for 2500 steps with 4200 atoms Performance: 109204.308 tau/day, 252.788 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9583 | 5.9583 | 5.9583 | 0.0 | 60.25 Neigh | 3.0444 | 3.0444 | 3.0444 | 0.0 | 30.78 Comm | 0.095146 | 0.095146 | 0.095146 | 0.0 | 0.96 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.73726 | 0.73726 | 0.73726 | 0.0 | 7.45 Other | | 0.05447 | | | 0.55 Nlocal: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125488 ave 125488 max 125488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125488 Ave neighs/atom = 29.8781 Neighbor list builds = 414 Dangerous builds = 0 # use time averaged pressure for control #fix 10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi # use instantaneous pressure for control fix 10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi # run with controller run 5000 Per MPI rank memory allocation (min/avg/max) = 3.645 | 3.645 | 3.645 Mbytes Step Temp Pxx Pyy Pzz f_ave v_zhi 2500 1.5012535 1.332723 1.3081129 1.3079716 1.3830807 17.63576 3000 1.4976659 1.2148748 1.2873541 1.4929784 1.337029 17.052206 3500 1.5099561 1.2602054 1.2429245 1.3566909 1.2922544 15.926241 4000 1.4993048 1.3600782 1.2700229 1.441161 1.3958688 15.38517 4500 1.5361306 1.4939463 1.4981484 1.6511208 1.4778535 15.14012 5000 1.4858931 1.3755603 1.4202936 1.3321859 1.4463033 14.710626 5500 1.495093 1.5412773 1.3726815 1.3337702 1.4661477 14.551062 6000 1.4867063 1.4204076 1.4972286 1.5325972 1.5125403 14.727292 6500 1.5036424 1.4449136 1.5290335 1.5163832 1.4974 14.866821 7000 1.5376638 1.4409843 1.4434687 1.3927467 1.5097986 14.730925 7500 1.4880255 1.4006281 1.4538957 1.4700911 1.4904586 14.531748 Loop time of 18.1541 on 1 procs for 5000 steps with 4200 atoms Performance: 118981.600 tau/day, 275.420 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.685 | 10.685 | 10.685 | 0.0 | 58.86 Neigh | 5.6863 | 5.6863 | 5.6863 | 0.0 | 31.32 Comm | 0.19485 | 0.19485 | 0.19485 | 0.0 | 1.07 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 1.479 | 1.479 | 1.479 | 0.0 | 8.15 Other | | 0.1086 | | | 0.60 Nlocal: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3252 ave 3252 max 3252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126902 ave 126902 max 126902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126902 Ave neighs/atom = 30.2148 Neighbor list builds = 815 Dangerous builds = 0 Total wall time: 0:00:28 examples/controller/log.27Nov18.controller.wall.g++.2 0 → 100644 +142 −0 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt, thermostatted by fix controller units lj atom_style atomic boundary p p m processors * * 1 lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 10 0 10 -4 14 region slab block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 -6.71838) to (16.796 16.796 23.5143) 2 by 1 by 1 MPI processor grid create_atoms 1 region slab Created 4200 atoms Time spent = 0.00055027 secs mass 1 1.0 velocity all create 1.44 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 2 every 2 check yes fix 1 all nve fix 3 all langevin 1.5 1.5 0.5 412513 variable zhi internal $(10.5*zlat) variable zhi internal 17.635760009516324942 variable kwall equal 20.0 fix 2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi 20 0.0 2.5 variable pzz equal pzz fix ave all ave/time 10 10 100 v_pzz # equilibrate thermo_style custom step temp pxx pyy pzz f_ave v_zhi thermo 500 run 2500 Neighbor list info ... update every 2 steps, delay 2 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 12 12 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes Step Temp Pxx Pyy Pzz f_ave v_zhi 0 1.44 -2.8234811 -2.8425184 -2.7022745 0 17.63576 500 1.4685077 2.9959993 2.9101136 2.9557017 2.9691654 17.63576 1000 1.4660014 2.3677693 2.4832805 2.3853443 2.495998 17.63576 1500 1.503875 1.9958194 1.8192177 1.8732779 1.9196618 17.63576 2000 1.508944 1.6772869 1.6171356 1.5363361 1.6221247 17.63576 2500 1.4754205 1.4808824 1.3803411 1.3538329 1.433588 17.63576 Loop time of 5.20209 on 2 procs for 2500 steps with 4200 atoms Performance: 207608.821 tau/day, 480.576 timesteps/s 99.2% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0816 | 3.1008 | 3.1199 | 1.1 | 59.61 Neigh | 1.5272 | 1.5364 | 1.5455 | 0.7 | 29.53 Comm | 0.12968 | 0.15815 | 0.18662 | 7.2 | 3.04 Output | 0.00012827 | 0.00048637 | 0.00084448 | 0.0 | 0.01 Modify | 0.3743 | 0.37516 | 0.37602 | 0.1 | 7.21 Other | | 0.03114 | | | 0.60 Nlocal: 2100 ave 2121 max 2079 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 2593 ave 2606 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 62766.5 ave 63603 max 61930 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 125533 Ave neighs/atom = 29.8888 Neighbor list builds = 410 Dangerous builds = 0 # use time averaged pressure for control #fix 10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi # use instantaneous pressure for control fix 10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi # run with controller run 5000 Per MPI rank memory allocation (min/avg/max) = 3.208 | 3.208 | 3.208 Mbytes Step Temp Pxx Pyy Pzz f_ave v_zhi 2500 1.4754205 1.482216 1.3815843 1.3550522 1.433588 17.63576 3000 1.4805196 1.4121967 1.3859531 1.4360385 1.3724589 16.755204 3500 1.4909046 1.3658062 1.3441219 1.3839841 1.3998033 15.699356 4000 1.500835 1.4985308 1.4043943 1.3989491 1.4418757 15.030304 4500 1.5371526 1.4614358 1.4941526 1.455191 1.5121676 14.738878 5000 1.4766657 1.4037866 1.2404757 1.3679074 1.4173969 14.670117 5500 1.48302 1.5591058 1.3928461 1.3952178 1.5334476 14.58675 6000 1.5191325 1.4416274 1.5290468 1.5077685 1.5176605 14.560389 6500 1.495773 1.6695592 1.6621934 1.6073908 1.5508856 14.668722 7000 1.5033866 1.48723 1.5054815 1.4755225 1.5024653 14.676533 7500 1.5512429 1.6282941 1.7399228 1.6351273 1.6851571 14.671092 Loop time of 9.76074 on 2 procs for 5000 steps with 4200 atoms Performance: 221294.755 tau/day, 512.256 timesteps/s 98.5% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5979 | 5.6281 | 5.6583 | 1.3 | 57.66 Neigh | 2.9053 | 2.9335 | 2.9618 | 1.6 | 30.05 Comm | 0.31645 | 0.37703 | 0.43762 | 9.9 | 3.86 Output | 0.00025439 | 0.0009656 | 0.0016768 | 0.0 | 0.01 Modify | 0.75674 | 0.75966 | 0.76258 | 0.3 | 7.78 Other | | 0.06145 | | | 0.63 Nlocal: 2100 ave 2109 max 2091 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 2578 ave 2578 max 2578 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 63578.5 ave 64145 max 63012 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 127157 Ave neighs/atom = 30.2755 Neighbor list builds = 816 Dangerous builds = 0 Total wall time: 0:00:14 Loading
examples/controller/log.27Nov18.controller.g++.1→examples/controller/log.27Nov18.controller.temp.g++.1 +0 −0 File moved. View file
examples/controller/log.27Nov18.controller.g++.4→examples/controller/log.27Nov18.controller.temp.g++.4 +0 −0 File moved. View file
examples/controller/log.27Nov18.controller.wall.g++.1 0 → 100644 +142 −0 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt, thermostatted by fix controller units lj atom_style atomic boundary p p m processors * * 1 lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 10 0 10 -4 14 region slab block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 -6.71838) to (16.796 16.796 23.5143) 1 by 1 by 1 MPI processor grid create_atoms 1 region slab Created 4200 atoms Time spent = 0.000752687 secs mass 1 1.0 velocity all create 1.44 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 2 every 2 check yes fix 1 all nve fix 3 all langevin 1.5 1.5 0.5 412513 variable zhi internal $(10.5*zlat) variable zhi internal 17.635760009516324942 variable kwall equal 20.0 fix 2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi 20 0.0 2.5 variable pzz equal pzz fix ave all ave/time 10 10 100 v_pzz # equilibrate thermo_style custom step temp pxx pyy pzz f_ave v_zhi thermo 500 run 2500 Neighbor list info ... update every 2 steps, delay 2 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 12 12 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.639 | 3.639 | 3.639 Mbytes Step Temp Pxx Pyy Pzz f_ave v_zhi 0 1.44 -2.8234811 -2.8425184 -2.7022745 0 17.63576 500 1.4850596 3.1161377 2.9246345 2.9122136 2.9795403 17.63576 1000 1.4706875 2.4918963 2.4698964 2.3538419 2.5181301 17.63576 1500 1.4978967 1.9196563 2.0442863 1.978316 1.9215971 17.63576 2000 1.4738152 1.6424128 1.5875245 1.7098788 1.6222172 17.63576 2500 1.5012535 1.3324666 1.3078613 1.30772 1.3830807 17.63576 Loop time of 9.88972 on 1 procs for 2500 steps with 4200 atoms Performance: 109204.308 tau/day, 252.788 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9583 | 5.9583 | 5.9583 | 0.0 | 60.25 Neigh | 3.0444 | 3.0444 | 3.0444 | 0.0 | 30.78 Comm | 0.095146 | 0.095146 | 0.095146 | 0.0 | 0.96 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.73726 | 0.73726 | 0.73726 | 0.0 | 7.45 Other | | 0.05447 | | | 0.55 Nlocal: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125488 ave 125488 max 125488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125488 Ave neighs/atom = 29.8781 Neighbor list builds = 414 Dangerous builds = 0 # use time averaged pressure for control #fix 10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi # use instantaneous pressure for control fix 10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi # run with controller run 5000 Per MPI rank memory allocation (min/avg/max) = 3.645 | 3.645 | 3.645 Mbytes Step Temp Pxx Pyy Pzz f_ave v_zhi 2500 1.5012535 1.332723 1.3081129 1.3079716 1.3830807 17.63576 3000 1.4976659 1.2148748 1.2873541 1.4929784 1.337029 17.052206 3500 1.5099561 1.2602054 1.2429245 1.3566909 1.2922544 15.926241 4000 1.4993048 1.3600782 1.2700229 1.441161 1.3958688 15.38517 4500 1.5361306 1.4939463 1.4981484 1.6511208 1.4778535 15.14012 5000 1.4858931 1.3755603 1.4202936 1.3321859 1.4463033 14.710626 5500 1.495093 1.5412773 1.3726815 1.3337702 1.4661477 14.551062 6000 1.4867063 1.4204076 1.4972286 1.5325972 1.5125403 14.727292 6500 1.5036424 1.4449136 1.5290335 1.5163832 1.4974 14.866821 7000 1.5376638 1.4409843 1.4434687 1.3927467 1.5097986 14.730925 7500 1.4880255 1.4006281 1.4538957 1.4700911 1.4904586 14.531748 Loop time of 18.1541 on 1 procs for 5000 steps with 4200 atoms Performance: 118981.600 tau/day, 275.420 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.685 | 10.685 | 10.685 | 0.0 | 58.86 Neigh | 5.6863 | 5.6863 | 5.6863 | 0.0 | 31.32 Comm | 0.19485 | 0.19485 | 0.19485 | 0.0 | 1.07 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 1.479 | 1.479 | 1.479 | 0.0 | 8.15 Other | | 0.1086 | | | 0.60 Nlocal: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3252 ave 3252 max 3252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126902 ave 126902 max 126902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126902 Ave neighs/atom = 30.2148 Neighbor list builds = 815 Dangerous builds = 0 Total wall time: 0:00:28
examples/controller/log.27Nov18.controller.wall.g++.2 0 → 100644 +142 −0 Original line number Diff line number Diff line LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt, thermostatted by fix controller units lj atom_style atomic boundary p p m processors * * 1 lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 10 0 10 -4 14 region slab block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 -6.71838) to (16.796 16.796 23.5143) 2 by 1 by 1 MPI processor grid create_atoms 1 region slab Created 4200 atoms Time spent = 0.00055027 secs mass 1 1.0 velocity all create 1.44 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 2 every 2 check yes fix 1 all nve fix 3 all langevin 1.5 1.5 0.5 412513 variable zhi internal $(10.5*zlat) variable zhi internal 17.635760009516324942 variable kwall equal 20.0 fix 2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi 20 0.0 2.5 variable pzz equal pzz fix ave all ave/time 10 10 100 v_pzz # equilibrate thermo_style custom step temp pxx pyy pzz f_ave v_zhi thermo 500 run 2500 Neighbor list info ... update every 2 steps, delay 2 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 12 12 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes Step Temp Pxx Pyy Pzz f_ave v_zhi 0 1.44 -2.8234811 -2.8425184 -2.7022745 0 17.63576 500 1.4685077 2.9959993 2.9101136 2.9557017 2.9691654 17.63576 1000 1.4660014 2.3677693 2.4832805 2.3853443 2.495998 17.63576 1500 1.503875 1.9958194 1.8192177 1.8732779 1.9196618 17.63576 2000 1.508944 1.6772869 1.6171356 1.5363361 1.6221247 17.63576 2500 1.4754205 1.4808824 1.3803411 1.3538329 1.433588 17.63576 Loop time of 5.20209 on 2 procs for 2500 steps with 4200 atoms Performance: 207608.821 tau/day, 480.576 timesteps/s 99.2% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0816 | 3.1008 | 3.1199 | 1.1 | 59.61 Neigh | 1.5272 | 1.5364 | 1.5455 | 0.7 | 29.53 Comm | 0.12968 | 0.15815 | 0.18662 | 7.2 | 3.04 Output | 0.00012827 | 0.00048637 | 0.00084448 | 0.0 | 0.01 Modify | 0.3743 | 0.37516 | 0.37602 | 0.1 | 7.21 Other | | 0.03114 | | | 0.60 Nlocal: 2100 ave 2121 max 2079 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 2593 ave 2606 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 62766.5 ave 63603 max 61930 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 125533 Ave neighs/atom = 29.8888 Neighbor list builds = 410 Dangerous builds = 0 # use time averaged pressure for control #fix 10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi # use instantaneous pressure for control fix 10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi # run with controller run 5000 Per MPI rank memory allocation (min/avg/max) = 3.208 | 3.208 | 3.208 Mbytes Step Temp Pxx Pyy Pzz f_ave v_zhi 2500 1.4754205 1.482216 1.3815843 1.3550522 1.433588 17.63576 3000 1.4805196 1.4121967 1.3859531 1.4360385 1.3724589 16.755204 3500 1.4909046 1.3658062 1.3441219 1.3839841 1.3998033 15.699356 4000 1.500835 1.4985308 1.4043943 1.3989491 1.4418757 15.030304 4500 1.5371526 1.4614358 1.4941526 1.455191 1.5121676 14.738878 5000 1.4766657 1.4037866 1.2404757 1.3679074 1.4173969 14.670117 5500 1.48302 1.5591058 1.3928461 1.3952178 1.5334476 14.58675 6000 1.5191325 1.4416274 1.5290468 1.5077685 1.5176605 14.560389 6500 1.495773 1.6695592 1.6621934 1.6073908 1.5508856 14.668722 7000 1.5033866 1.48723 1.5054815 1.4755225 1.5024653 14.676533 7500 1.5512429 1.6282941 1.7399228 1.6351273 1.6851571 14.671092 Loop time of 9.76074 on 2 procs for 5000 steps with 4200 atoms Performance: 221294.755 tau/day, 512.256 timesteps/s 98.5% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5979 | 5.6281 | 5.6583 | 1.3 | 57.66 Neigh | 2.9053 | 2.9335 | 2.9618 | 1.6 | 30.05 Comm | 0.31645 | 0.37703 | 0.43762 | 9.9 | 3.86 Output | 0.00025439 | 0.0009656 | 0.0016768 | 0.0 | 0.01 Modify | 0.75674 | 0.75966 | 0.76258 | 0.3 | 7.78 Other | | 0.06145 | | | 0.63 Nlocal: 2100 ave 2109 max 2091 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 2578 ave 2578 max 2578 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 63578.5 ave 64145 max 63012 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 127157 Ave neighs/atom = 30.2755 Neighbor list builds = 816 Dangerous builds = 0 Total wall time: 0:00:14
