Hy Team
I am currently running 100 ns simulation on Amber GPU_20 using the command
line :
pmemd.cuda.MPI -O -i mD.in -o mD.out -p solv_6llc_chainA_noh.com.prmtop -c
equiD.ncrst -r mD.rst7 -x mD.nc -ref equiD.ncrst -AllowSmallBox
During simulation, I am encountering an error
ERROR: max pairlist cutoff must be less than unit cell max sphere radius!
I want to seek advice on how to resolve this.
The input file for mD.in is :
Production simulation
&cntrl
imin = 0, irest = 1, ntx = 5,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 1.0, cut = 10, ntr = 0,
ntc = 2, ntf = 2,
tempi = 300.0, temp0 = 300.0
ntt = 3, gamma_ln = 0.5,
nstlim = 50000000, dt = 0.002,
ntpr = 1000, ntwx = 1000,
ntwr = 3000, ig = -1
/
Any other information required please let me know.
Thanks
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Received on Tue May 28 2024 - 23:30:02 PDT
