Dear amber users, I am trying to heat up a system at NVT to 50K by putting
a weak restrain on solute and the following is my input file:
Heating: heating system at NVP upto 50K
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntb = 1,
cut = 10.0,
ntr = 1,
ntc = 2,
ntf = 2,
tempi = 0.0,
temp0 = 50.0,
ntt = 3,
gamma_ln = 1.0,
nstlim = 2500, dt = 0.002,
ntpr = 250, ntwx = 250, ntwr = 100
/
Keep DNA fixed with weak restraints
60.0
RES 1 1487
END
END
when I run the command
pmemd.cuda -O -i heat.in -o heat.out -p md.prmtop -c min1.rst -r heat1.rst
-x heat1.nc -ref min1.rst > heat1.log &
the job is getting killed instantaneously with the following information in
the log file
cudaMalloc GpuBuffer::Allocate failed out of memory
Please help me resolve this problem.
thanks and regards
--
*Atul Kumar Jaiswal*
Research Scholar
School of Computational and Integrative Sciences
Centre for Computational Biology and Bioinformatics (CCBB)
JNU, New Delhi
India.
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Received on Wed Apr 24 2019 - 02:00:02 PDT
