Re: [AMBER] xray_interface.f verified to work with PGI7.1-1

From: case <>
Date: Thu, 18 Nov 2010 10:36:16 -0500

On Thu, Nov 18, 2010, Rathbone, Dan L wrote:

> A colleague of mine is attempting to install Amber 11 onto an elderly
> Cray system and has run into the previously-documented error associated
> with xray_interface.f. He has tried the suggested fixes but to no
> avail. He is of the opinion that if he could obtain a copy of the file
> "xray_interface.f" from a working Amber 11 setup verified to work with
> PGI7.1-1 then he could carry on.

The simplest thing is just to not compile the xray_*.f files in the first
place, since they don't do anything useful yet. Make the following one-line
change to $AMBERHOME/src/sander/makedepend:

diff --git a/src/sander/makedepend b/src/sander/makedepend
index cbb78f2..b94fdcb 100755
--- a/src/sander/makedepend
+++ b/src/sander/makedepend
.. -85,6 +85,7 .. foreach $file ( <*.f> ){
                 if( /^ *use / ){
                         ($head,$usee) = /( *use) +(\w*)/;
+ next if $usee =~ /xray/;
 # printf STDERR " usee: $usee; modulefile is $modulefile{$usee}\n";
                         if( !defined $modulefile{$usee} ){
                                 printf STDERR "No file name associated with module $usee\n";

Then, in the sander directory, use the following commands:

   make depend
   make clean
   make install

[This is better than trying to fix up the xray_*.f files for various reasons.
First, the "fix" was for PGI version 8; I'm not sure any developer still has
PGI 7 around. Second, there are other problems with the xray files than just
that. Since they are not used anyway, fixing "makedepend" as above is


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Received on Thu Nov 18 2010 - 08:00:03 PST
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