error in sander from rathinavelan thenmalarchelvi on 2001-03-21 (Amber Archive Mar 2001)

From: rathinavelan thenmalarchelvi <thenmalarvelan_at_hotmail.com>
Date: Wed 21 Mar 2001 17:42:23 +0530

<DIV> I am geting the following error while using "sander" of amber 6 in HP machine:</DIV>
<DIV> </DIV>
<DIV>" vlimit exceeded for step 269334; vmax = NAN COORDINATE RESETTING (SHAKE) WAS NOT ACCOMPLISHED WITHIN 3000 ITERATIONS "</DIV>
<DIV>(at 956.6ps)</DIV>
<DIV> When I restarted the programe using the last restart file (955.0 ps) the program runs without any problem. I like to know whether I am using correct input for sander. Here is my input:</DIV>
<DIV>
step13-PRODUCTION RUN &cntrl timlim=999999., nmropt=0, ntx=7, irest=1, ntrx=1, ntxo=1, ntpr=100, ntwx=500, ntwv=0, ntwe=10000, ioutfm=0, ntwprt=0,ntwr=500, ntf =2, ntb=2, dielc=1.0, cut =9.0, nsnb=10, scnb=2.0, scee=1.2, ipol=0, ibelly=0, ntr=0, imin=0, maxcyc=1000, ncyc=5000, ntmin=1, dx0=0.1, dxm=0.5, drms=0.0001 nstlim=300000, ndfmin=0, ntcm=1, nscm=5000, t=0, dt=0.002, temp0=300.0, tempi=300.0, ig=71277, heat=0.0, ntt=1, dtemp=0.0, tautp=1.0, vlimit=20.0, ntp=1, pres0=1.0, comp=44.6, taup=1.0, npscal=1, ntc=2, tol=0.000001, jfastw=0, ivcap=0, matcap=0, fcap=1.5, &end &ewald a=45.5184083,b=47.1546576,c=66.1120648, alpha=90.0, beta= 90.0,gamma= 90.0, order=4, ischrgd= 0, verbose= 0, ew_type=<SP!
!
!
!
!
AN style="mso-spacerun: yes"> 0, dsum_tol=0.00001,nbtell=1,vdwmeth=1,nbflag=0, &end I will be verymuch thanmful if anybody help me to solve the problem.
Thanks in advance
Thenmalar</DIV> 

</x-html>From ???.??? Wed Mar 21 11:56:13 2001
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From: Achintya Das <adas.netearth.iitd.ernet.in>
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To: "Sanjeev B.S." <sanjeev.mbu.iisc.ernet.in>
cc: The AMBER Mail Reflector <amber.cgl.ucsf.edu>,
 David Skinner <dskinner.nersc.gov>
Subject: RE: AMBER6 on IBMSP3 Installation
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Replace the "&end" in your input file with a "/" IBM uses the slash to
end namelists.
-ad
On Tue, 20 Mar 2001, Sanjeev B.S. wrote:

> Dear Spraggins,
> Thanks for your interest. I tried with this option but no
> success... Is there anythingelse I might try?
>
> Best wishes,
> -Sanjeev
>
> ___________________________________________________________________________
>
>
> NAMELIST is kind of strange with IBM's Fortran. There's an "old" format and
> a "new" one. I believe you want the old one; the deafult is the new one.
>
> Try setting an environment variable:
>
> export XLFRTEOPTS="namelist=old"
>
> to force the run-time system to use the old format. There's also a
> SETRTEOPTS call one can make in a program, but I've never tried that.
>
> Hope this helps.
>
> Tom Spraggins
> tas.virginia.edu
>
> -----Original Message-----
> From: Sanjeev B.S. [mailto:sanjeev.mbu.iisc.ernet.in]
> Sent: Tuesday, March 20, 2001 9:07 AM
> To: The AMBER Mail Reflector; David Skinner
> Subject: AMBER6 on IBMSP3 Installation
>
>
> Hello,
> While trying to compile on IBM SP3 (with different MACHINE files
> that I got from the mailing list), I face this typical problem. As I start
> sander, it comes out with the error:
>
> ---
> 1525-090 The NAMELIST READ statement cannot be completed because an
> incorrect character was encountered in a NAMELIST group name or item name.
> The program will recover by discontinuing further processing of the READ
> statement.
> ---
>
> It does one step in sander and then stops! Can anyone kindly let me know
> how to go about this please?
>
> The input tested aganist AMBER5 succesfully (on SGI-Power Challange) was
> used to test AMBER6 compilation. Also, with test runs with the sample
> files that come with AMBER6, it gives the same error. So I presume that
> this is not a problem with my input.
>
> Thanking you in advance,
> -Sanjeev
>
Received on Wed Mar 21 2001 - 04:12:23 PST