Hi Sahsa
> has anyone compared performance of pmemd.cuda in DPDP mode on GTX480
> and
> C2050?
> Tesla cards are supposed to have a better double precision performance,
> but how much better in the event of an all-double pmemd code?
> Thanks for any info
I don't have a GTX480 so have not been able to compare the differences,
however, here are the numbers for C2050, I'd be interested to see the
difference.
FACTOR - IX
NVE 128x64x64 FFT
Typical Production MD NVE with
GOOD energy conservation.
&cntrl
ntx=5, irest=1,
ntc=2, ntf=2, tol=0.000001,
nstlim=10000,
ntpr=1000, ntwx=1000,
ntwr=10000,
dt=0.002, cut=8.,
ntt=0, ntb=1, ntp=0,
ioutfm=1,
/
&ewald
dsum_tol=0.000001,nfft1=128,nfft2=64,nfft3=64,
/
SPSP SPDP (Default) DPDP
Specs Time (s) NS/day Time (s) NS/day Time (s)
NS/day
8 proc N/A N/A 1034 1.671179884
GTX295 395.46 4.369594902 525.6 3.287671233 2469.18 0.699827473
C1060 366.25 4.718088737 492.84 3.506208912 2354.73 0.733842097
C2050 311.34 5.550202351 333.04 5.188565938 706.98 2.44419927
Myoglobin = 2492 atoms
&cntrl
imin=0,irest=1,ntx=5,
nstlim=10000,dt=0.002,ntb=0,
ntf=2,ntc=2,tol=0.000001,
ntpr=1000, ntwx=1000, ntwr=50000,
cut=9999.0, rgbmax=15.0,
igb=1,ntt=0,nscm=0,
/
SPSP SPDP (Default) DPDP
Specs Time (s) NS/day Time (s) NS/day Time (s)
NS/day
8 proc N/A N/A 395.73 4.3666136
GTX295 39.62 43.61433619 64.99 26.58870595 3.0 Compiler bug
#VALUE!
C1060 37.79 45.72638264 61.94 27.89796577 3.0 Compiler bug
#VALUE!
C2050 31.39 55.04937878 34.6 49.94219653 155.7 11.0982659
All the best
Ross
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Received on Fri Jun 11 2010 - 08:00:04 PDT
