AMBER Archive (2003)

Subject: Re: AMBER: Problems with extra points on parralellized linux and sgi machine

From: Sarah Wittkopp (tschampe_at_sunchem.chem.uga.edu)
Date: Mon Aug 18 2003 - 02:33:36 CDT

>
> This is weird, since the error message above is generated on the "master"
> node, during the intial setup. This is before anything involving parallelism
> is really done.
>
> Do you get the error if you use mpirun -np 1 (i.e. parallel code, but using
> a single processor)? How about if you remove the water and try a run just
> using the sugar?

Both attempts yield the exact same error:
Extra-points options:
     frameon = 1, chngmask= 1

Ewald parameters:
     verbose = 0, ew_type = 0, nbflag = 1, use_pme =
1
     vdwmeth = 1, eedmeth = 1, frc_int = 0, netfrc =
1
     Box X = 27.392 Box Y = 28.352 Box Z = 25.864
     Alpha = 90.000 Beta = 90.000 Gamma = 90.000
     NFFT1 = 30 NFFT2 = 30 NFFT3 = 25
     Cutoff= 8.000 Tol =0.100E-04
     Ewald Coefficient = 0.34864
     Interpolation order = 4
| PLEVEL = 1: runmd parallelization, no EKCMR
 fill_bonded: max13 exceeded!!

>
> If this doesn't yield anything, please send us the input files you are using.
>

here is the input for minimization:

# minimization for glucose crystal
&cntrl
        imin=1, ntmin=1, ncyc=10000, maxcyc=15000,
        ntb=1,
        SCEE = 1.0, SCNB = 1.0,
        NTC = 2, NTF = 2,
&end

-sarah

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