Hi to all,
I am running an MD simulation of a protein attached to a lipid membrane in
water. The system is 262628 atoms and the input file is:
imin=0, ntx=5, irest=1,
ntc=2, ntf=2,
nstlim=3500000, ntt=3,gamma_ln=1.0,
temp0=310.0,
ntpr=20000, ntwr=500000,ntwx=20000,
dt=0.002,ig=-1,
ntb=2, ntp=2, cut=10.0, barostat=1, ioutfm=1, ntxo=2
On a Tesla K40m is 7.50ns/day, on GTX980 P2P is 10.35ns/day and on GTX1080
is 12.57ns/day. Is there any way I could improve performance?
Thank you in advance.
Kind Regards,
Sofia V.
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Received on Wed Apr 05 2017 - 07:30:02 PDT
