Hello,
I am having this memory problem for my DFTB3/MM simulations of some
small systems, dipeptide, ACE-X-NME.
The dipeptide is centered in a water sphere of a radius of 25 angstrom,
and the simulations were run with
Amber 18 (compiled using gcc 8.2 and OpenMPI 3.1.3)
Here are my input file:
&cntrl
imin = 0 , nstlim = 100000, irest = 1, ntx = 5, dt = 0.002 ,
ntt = 1 , temp0 = 300.0, tautp = 1.0,
ntp = 0 , pres0 = 1.0, taup = 1.0,
ntb = 0 , cut = 20.0 ,
ntc = 2 , ntf = 2,
ntwx = 500, ntpr = 500, ntwr = 500,
ntr = 0 , restraint_wt = 1.0,
restraintmask=':1-3 & !.H=',
ivcap=0, ifqnt=1,
/
&qmmm
qmmask=':1-3',
qmcharge=0 ,
spin = 1 ,
qm_theory='DFTB3',
qmcut = 20.0 ,
qmshake= 1 ,
/
The simulation crashed at the last 500 steps, but for some dipeptide,
the simulation can be finished successfully.
For the crashed simulation, it could work if I restart the simulations.
I also tried to run with ntc=ntf=1 and dt=0.001, the simulation also
crashed due to the same error.
Could some one give me some tips on how to fix the problem? Thanks a lot!
All the best,
Qinghua
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Received on Fri Jan 25 2019 - 05:00:02 PST
