hello,
iam simulating protein with peptide and cofactor inside
when i run the equilbration stage
command :pmemd.cuda -O -i md1.in -o Heat_md1.out -p cplx-sol.prmtop -c cplx_Emin2.rst -r Heat_md1.rst -ref cplx_Emin2.rst -x Heat_md1.mdcrd -inf equil1.inf
the input file md1.in is
heat up: 100ps MD with res on Protein
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntb = 1,
cut = 10,
ntr = 1,
ntc = 2,
ntf = 2,
tempi = 0.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1.0,
nstlim = 50000, dt = 0.002
ioutfm = 1,
ntpr = 5000, ntwx = 5000, ntwr = 5000
/
Keep PROTEIN fixed
10.0
RES 1 281
END
i got this error :
Error: unspecified launch failure launching kernel kNLSkinTest
cudaFree GpuBuffer::Deallocate failed unspecified launch failure
can somebody suggest any solution
thanks
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Received on Wed Jun 17 2015 - 06:30:02 PDT
