Dear Amber MD users,
Hello,
I am using Amber 18 for Thermodynamic Integration (TI) with GPU (TITAN RTX
24GB).
I want to fix alpha carbon in #72 residue as a position restraint,
but I got the below error message.
"cudaMemcpy GpuBuffer::Download failed an illegal memory access was
encountered"
I successfully simulated the same system without constraints,
so I think that it is not related to GPU memory.
The constraint I used is that ntr = 1, restraint_wt = 10.0,
restraintmask=':72.CA'
This is my input file below.
What should I do to add the positional constraints in TI simulation ?
Sincerely,
Thank you.
> input file.
TI simulation
&cntrl
imin = 0, nstlim = 20000, irest = 0, ntx = 1, dt = 0.002,
ntt = 3, temp0 = 300.0, gamma_ln = 2.0, ig = -1,
ntc = 2, ntf = 1,
ntb = 1,
ioutfm = 1, iwrap = 1,
ntwe = 1000, ntwx = 1000, ntpr = 1000, ntwr = 1000,
ntr = 1, restraint_wt = 10.0,
restraintmask=':72.CA',
icfe = 1, ifsc = 1, clambda = %L%, scalpha = 0.5, scbeta = 12.0,
logdvdl = 1,
ifmbar = 1, mbar_states = 11,
mbar_lambda = 0.0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1.0,
timask1 = ':8', timask2 = ':109',
scmask1 = ':8', scmask2 = ':109',
/
&ewald
/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 08 2021 - 02:00:02 PDT
