M E G A - F L O P S A C C O U N T I N G
Parallel run - timing based on wallclock.
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 % of Flops
-----------------------------------------------------------------------
VdW(T) 1368327.897409 73889706.460086 16.9
RF Coul 567017.063782 18711563.104806 4.3
RF Coul [W3] 2481.557537 243192.638626 0.1
RF Coul + VdW(T) 591109.114381 38422092.434765 8.8
RF Coul + VdW(T) [W3] 286349.656870 37225455.393100 8.5
RF Coul + VdW(T) [W3-W3] 750733.749904 240234799.969280 54.9
Outer nonbonded loop 243225.479796 2432254.797960 0.6
1,4 nonbonded interactions 1059.002118 95310.190620 0.0
NS-Pairs 499843.999323 10496723.985783 2.4
Reset In Box 3868.727373 34818.546357 0.0
Shift-X 77273.154546 463638.927276 0.1
CG-CoM 1760.035200 51041.020800 0.0
Sum Forces 116059.732119 116059.732119 0.0
Bonds 13171.526343 566375.632749 0.1
Angles 15503.031006 2526994.053978 0.6
Propers 5344.510689 1223892.947781 0.3
Impropers 1000.002000 208000.416000 0.0
RB-Dihedrals 14034.528069 3466528.433043 0.8
Virial 38740.577481 697330.394658 0.2
Update 38686.577373 1199283.898563 0.3
Stop-CM 38686.500000 386865.000000 0.1
P-Coupling 38686.577373 232119.464238 0.1
Calc-Ekin 38686.654746 1044539.678142 0.2
Constraint-V 38686.577373 232119.464238 0.1
Constraint-Vir 25218.151308 605235.631392 0.1
Settle 8406.050436 2715154.290828 0.6
-----------------------------------------------------------------------
Total 437521096.507188 100.0
-----------------------------------------------------------------------
NODE (s) Real (s) (%)
Time: 124127.000 124127.000 100.0
1d10h28:47
(Mnbf/s) (GFlops) (ns/day) (hour/ns)
Performance: 28.729 3.525 0.696 34.480
[06:56:03] Past main M.D. loop
[06:56:03] Will end MPI now
[06:57:03]
[06:57:03] Finished Work Unit:
[06:57:03] - Reading up to 3714144 from "work/wudata_03.arc": Read 3714144
[06:57:03] - Reading up to 1768388 from "work/wudata_03.xtc": Read 1768388
[06:57:03] goefile size: 0
[06:57:03] logfile size: 17308
[06:57:03] Leaving Run
[06:57:05] - Writing 5504240 bytes of core data to disk...
[06:57:05] ... Done.
[06:57:07] - Shutting down core
[06:57:07]
[06:57:07] Folding@home Core Shutdown: FINISHED_UNIT
[0]0:Return code = 100
[0]1:Return code = 0, signaled with Quit
[0]2:Return code = 0, signaled with Quit
[0]3:Return code = 0, signaled with Quit
[06:57:14] CoreStatus = 64 (100)
[06:57:14] Unit 3 finished with 64 percent of time to deadline remaining.
[06:57:14] Updated performance fraction: 0.690071
[06:57:14] Sending work to server