AMBER Archive (2005)

Subject: AMBER: pmemd + pgi 5.1 + ntr = 1

From: Peter Varnai (pv232_at_cam.ac.uk)
Date: Thu Feb 24 2005 - 16:25:04 CST

Hi,

I have compiled pmemd for opteron using pgi 5.1 and mpich-1.2.6.
When I use ntr=0 all is fine, but I cannot get it to read ntr=1:

title
 &cntrl
    imin=0, ntx=1, ntpr=2500, ntwr=2500, ntwx=2500, ntwe=2500,
    nscm=99001, ntf=2, ntc=2, ntb=1, ntp=0, ntt=1, tautp=0.5,
    cut=8.0, dt=0.002, tempi=300, nstlim=25000, irest=0, ntr=1, &end
group title
 25.0
RES 1 160
END
END

[...]

   5. REFERENCE ATOM COORDINATES

    ----- READING GROUP 1; TITLE:
     imin=0, ntx=1, ntpr=2500, ntwr=2500, ntwx=2500, ntwe=2500,

     GROUP 1 HAS HARMONIC CONSTRAINTS250006.00000

     rfree: Error decoding variable 7 2 from:
    cut=8.0, dt=0.002, tempi=300, nstlim=25000, irest=0, ntr=1, &end

Is it a compilation problem or pmemd has a problem with this entry?

Thanks,
Peter
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