AMBER Archive (2002)

Subject: Re: problem reading rstrnt file with pgf77

From: Michael Petersen (mip_at_chem.sdu.dk)
Date: Fri Aug 16 2002 - 08:23:48 CDT

Dear All,

To elaborate on my question posted a few days ago:

>When compiling sander with the pgf77 compiler (Linux Redhat
>7.2; AMD Athlon 1900 CPU), I get the following error when trying
>to read a restraint file:
>
>PGFIO-F-225/namelist read/unit=33/lexical error-- unknown token
>type.
> File name = gt6_020624a.rstrnt formatted, sequential access
>record = 6
> In source file _restal_.f, at line number 236

The first 11 lines of the restraint file are:
#
#chiral restraints
#
#
#
 &rst iat=1,1,1,1, atnam(1)="C2'", atnam(2)="O4'",
   atnam(3)="N1", atnam(4)="H1'",
   r1=10., r2=60., r3=80., r4=130.,
   rk2=10., rk3=10., iresid=1, &end
 &rst iat=1,1,1,1, atnam(1)="O3'", atnam(2)="C2'",
   atnam(3)="C4'", atnam(4)="H3'", iresid=1, &end

I have been trying to play around changing spaces and commas
without finding any lucky combination.
I am using pgf77 vers. 4.0-2, which I have been told is a rather
aggressive compiler, so perhaps things work all right with older
pgf77 compilers?

Does anybody have any suggestions?

Regards, Michael Petersen

__________________________________
Michael Petersen
Nucleic Acid Center
Department of Chemistry
University of Southern Denmark,
Odense University
Campusvej 55
5230 Odense M
Denmark
e-mail: mip_at_chem.sdu.dk
Tel: +45 65 50 25 30
Fax: +45 66 15 87 80