Dear all :
I'm using amber12 pmemd.cuda_SPFP to run MD simulation. But the running
process is always terminated sooner or later. There was nothing error in the
md2.out. I don't know how to solve the question. The log.txt exports:
cudaMemcpy GpuBuffer::Download failed unspecified launch failure.
My input file :
!irest=1, ntx=5,
imin=0,
ntb=2, ntp=1, pres0=1.0, taup=2.0,
ntpr=10000, ntwr=10000, ntwx=10000,
ntt=3, gamma_ln=1.0, tempi = 300.0, temp0 = 300.0,
ig=9999, ! rand number
ntf=2, ntc=2, ! SHAKE
nstlim=50000000, dt=0.001, ! steptime
cut=12.0,
iwrap=1
/
Another question:
when I tleap ,there was a waring : The unperturbed charge of the unit:
1.000000 is not zero. I use the solvateBox TIP3PBOX, I didn't add Na+ to
neutralize the system. Did it influence the simulation?
Any help will be appreciate. Thanks a lot.
Yours
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Received on Thu Mar 07 2013 - 19:30:03 PST
