all 8 nodes are running at full capacity, though On Fri, Jan 28, 2011 at 1:13 PM, Justin A. Lemkul <jalem...@vt.edu> wrote:
> > > Denny Frost wrote: > >> Here's what I've got: >> >> M E G A - F L O P S A C C O U N T I N G >> >> RF=Reaction-Field FE=Free Energy SCFE=Soft-Core/Free Energy >> T=Tabulated W3=SPC/TIP3p W4=TIP4p (single or pairs) >> NF=No Forces >> >> Computing: M-Number M-Flops % >> Flops >> >> ----------------------------------------------------------------------------- >> Coul(T) + VdW(T) 1219164.751609 82903203.109 80.6 >> Outer nonbonded loop 25980.879385 259808.794 0.3 >> Calc Weights 37138.271040 1336977.757 1.3 >> Spread Q Bspline 792283.115520 1584566.231 1.5 >> Gather F Bspline 792283.115520 4753698.693 4.6 >> 3D-FFT 119163.856212 953310.850 0.9 >> Solve PME 2527.465668 161757.803 0.2 >> NS-Pairs 47774.705001 1003268.805 1.0 >> Reset In Box 371.386080 1114.158 0.0 >> Shift-X 24758.847360 148553.084 0.1 >> CG-CoM 1237.953600 3713.861 0.0 >> Angles 18569.135520 3119614.767 3.0 >> Propers 14855.308416 3401865.627 3.3 >> Impropers 3094.855920 643730.031 0.6 >> Virial 1242.417375 22363.513 0.0 >> Stop-CM 1237.953600 12379.536 0.0 >> P-Coupling 12379.423680 74276.542 0.1 >> Calc-Ekin 12379.436160 334244.776 0.3 >> Lincs 11760.476208 705628.572 0.7 >> Lincs-Mat 245113.083072 980452.332 1.0 >> Constraint-V 23520.928704 188167.430 0.2 >> Constraint-Vir 11760.452496 282250.860 0.3 >> >> ----------------------------------------------------------------------------- >> Total 102874947.133 100.0 >> >> ----------------------------------------------------------------------------- >> >> >> R E A L C Y C L E A N D T I M E A C C O U N T I N G >> >> Computing: Nodes Number G-Cycles Seconds % >> ----------------------------------------------------------------------- >> Neighbor search 1 99195 8779.027 3300.3 3.8 >> Force 1 991941 188562.885 70886.8 81.7 >> PME mesh 1 991941 18012.830 6771.6 7.8 >> Write traj. 1 41 16.835 6.3 >> 0.0 >> Update 1 991941 2272.379 854.3 1.0 >> Constraints 1 991941 11121.146 4180.8 4.8 >> Rest 1 2162.628 813.0 >> 0.9 >> ----------------------------------------------------------------------- >> Total 1 230927.730 86813.1 100.0 >> ----------------------------------------------------------------------- >> ----------------------------------------------------------------------- >> PME spread/gather 1 1983882 17065.384 6415.4 7.4 >> PME 3D-FFT 1 1983882 503.340 189.2 0.2 >> PME solve 1 991941 427.136 160.6 0.2 >> ----------------------------------------------------------------------- >> >> Does that mean it's only using 1 node? That would explain the speed >> issues. >> >> > That's what it looks like to me. > > > -Justin > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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