Thank you for the reply Sir. As you said I have given sander.MPI previously
I did not give it as parallel input but now the following error is coming
can you please tell me what the numgroup is?
------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
General flags:
imin = 1, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 100, ntrx = 1, ntwr =
500
iwrap = 0, ntwx = 0, ntwv = 0, ntwe
= 0
ioutfm = 0, ntwprt = 0, idecomp = 0,
rbornstat= 0
Potential function:
ntf = 2, ntb = 1, igb = 0, nsnb =
25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 9.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Energy minimization:
maxcyc = 500, ncyc = 10, ntmin = 1
dx0 = 0.01000, drms = 0.00010
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00001
Free energy options:
icfe = 1, ifsc = 0
klambda = 1
clambda = 0.10000
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme
= 1
vdwmeth = 1, eedmeth = 1, netfrc = 0
Box X = 74.682 Box Y = 68.060 Box Z = 79.589
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 80 NFFT2 = 72 NFFT3 = 80
Cutoff= 9.000 Tol =0.100E-04
Ewald Coefficient = 0.30768
Interpolation order = 4
| MPI Timing options:
| profile_mpi = 0
numgroup must be 2 if icfe is set
*** input error(s)
On Mon, Apr 5, 2010 at 6:23 PM, case <case.biomaps.rutgers.edu> wrote:
> On Mon, Apr 05, 2010, Hyma vathi wrote:
>
> > I am trying to perform thermodynamic integration using soft core
> potentials.
> > But I am faced with the following error. Can anyone please help. Thank
> you
>
> Are you running sander.MPI? Only the parallel version has variables like
> "scmask" in the namelist.
>
> If this is not the problem, you should modify the input file until you find
> the variable that is not recognized. Unfortunately, many Fortran compilers
> provide little help in debugging bad namelist input.
>
> ....dac
>
>
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>
--
Hymavathi,
MS(Pharm),
Center for Pharmacoinformatics,
National Institute of Pharmaceutical Education and Research(NIPER),
Mohali,
INDIA.
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Received on Mon Apr 05 2010 - 07:30:03 PDT
