Dear Amber users!
I've faced with the problem of the initial heating of my protein-membrane
system in NVT using script from the tutorial (before this stage my protein
have been properly minimized):
NSTEP ENERGY RMS GMAX NAME NUMBER
9600 -2.0119E+05 7.8407E-01 7.5497E+01 C112 21832
BOND = 16716.8403 ANGLE = 3296.3449 DIHED =
12715.8231
VDWAALS = 25033.9597 EEL = -277016.9354 HBOND =
0.0000
1-4 VDW = 3857.1824 1-4 EEL = 14205.2856 RESTRAINT =
0.0000
the nvt script is
Lipid 128 heating 100K
&cntrl
imin=0,
ntx=1,
irest=0,
ntc=2,
ntf=2,
tol=0.0000001,
nstlim=50000,
ntt=3,
gamma_ln=1.0,
ntr=1,
ig=-1,
ntpr=1000,
ntwr=1000,
ntwx=1000,
dt=0.002,
nmropt=1,
ntb=1,
ntp=0,
cut=10.0,
ioutfm=1,
ntxo=2,
/
&wt
type='TEMP0',
istep1=0,
istep2=2500,
value1=0.0,
value2=100.0 /
&wt type='END' /
Hold lipid and protein fixed
10.0
RES 1 754 # <<< restrains applied both on protein and membrane residues
END
END
the error (occurred both in pmemd and sander) is
pmemd.cuda -O -i ./in/02_Heat.in -o 02_heat.out -p test.prmtop -c
01_Min.rst -r 02_Heat.rst -ref 01_Min.rst -x 02_Heat.nc
Error: unspecified launch failure launching kernel kClearForces
cudaFree GpuBuffer::Deallocate failed unspecified launch failure
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Received on Tue Jun 10 2014 - 00:30:02 PDT
