[AMBER] Compiling Amber12 on the Cray XK6 (Jaguar)

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Mon, 9 Jul 2012 16:43:37 -0300

Hi there,

Has anyone here tried to compile Amber12 on the Jaguar system (Cray
XK6)? According to their User manual (here:
http://www.olcf.ornl.gov/support/user-guides-policies/jaguar-xk6-user-guide/#6221),
one should try and use the compile wrappers (cc, CC, ftn). So, I tried
to use the -crayxt5 option for the configure*. However, I get an error
like: 

----
~/local/amber> ./configure -nomtkpp -crayxt5 pgi 2>&1 | tee
configure_crayxt5.log
Checking for updates...
AmberTools12 is up to date
Amber12 is up to date
Searching for python2... Found python2.6: /usr/bin/python2.6
Obtaining the PGI suite version:
      pgcc -V
The version is 12.1-0
Testing the cc compiler:
     cc  -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE  -o testp testp.c
Error: Unable to compile a C program using cc  -D_FILE_OFFSET_BITS=64
-D_LARGEFILE_SOURCE
    Please check your compiler settings or configure flags.
Configure failed due to the errors above!
~/local/amber>
---
Would anyone know what I'm doing wrong here?
I noticed that if I use ./configure -mpi pgi, the configure works
fine, but I'm thinking that it may not generate the best code for this
machine. I'd really appreciate any insights here.
* NOTE: I know Jaguar is a XK6, not XT5, but the configure flag is
only supposed to check for incompatibility with mtkpp and then use cc,
ftn and CC, so it *should* work (is this wrong?)
Thank you,
Gustavo Seabra.
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Received on Mon Jul 09 2012 - 13:00:02 PDT
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