RE: [AMBER] Confirm compiling Amber10/Tools1.3 breaks with intel v 11.1?

From: Trevor Gokey <>
Date: Tue, 16 Mar 2010 23:04:58 -0700

   Thanks a lot for the information Ross. The pmemd error was particularl= y
   frustrating as there was obviously no problem with natom's type. I'll try my luck with 11.1.064 and see how it goes.
   <= div>
   -----[1]< gt; wrote: -----

     To: 'AMBER Mailing List' [2]<>
     From: Ro= ss Walker [3]<>
     Sent by: [4]<amber-bounces.a=>
     Date: 03/16/2010 10:48PM
     Subject: RE: [AMBER] Conf= irm compiling Amber10/Tools1.3 breaks with
     intel v 11.1?
     Hi Trevor,
     Intel's lat= est compiler 11.1.069 is hopelessly broken. We have some
     workarounds in = the current AMBER 11 tree but back porting it to AMBER 10
     would be quite= some work. I would suggest going back to 11.1.064 or
     for the ti= me being and wait until 11.1.069 gets superseded by something
     Intel= will have hopefully 'silently' fixed.
     All the best
     F= YI the following describes how to obtain earlier version of the Intel
     co= mpilers:
     ------- TERMINOLOGY ----------
     Intel has changed its ter= minology. Since x86_64 was
     probably trademarked by AMD I guess. It is = now as follows:
     Current Name | Historical Names
     ---= --------------------------------
     IA-32 = ;| x86, i386, i686 etc.
     Intel 64 | x86= _64, em64t
     IA-64 | Itanium, It= anium2, Itanic etc.
     The 'majority' of you will want 'Intel 64'.
     -= ------------------------------
     Obtaining 'other' Intel compiler vers= ions:
     Starting from [5]http://so=
     Register for an Intel Network Account. Click N= ew Registration below
     box on the right.
     Register with email= address and password of your choice.
     Then go to: [6]https://registration
     Enter the serial number= for your Intel Compiler and the same email you
     registered with above. Y= ou can find the serial number on the license
     ls /opt/l= icenses/
     Click 'Regist= er Product'
     Fill in Name, Company etc. Click Submit.
     Next go = to:
     Click 'Registered Users Login'
     Un= der Produce Subscription Information Click: IntelR Compiler Suite
     Profes= sional Edition for Linux*
     Under " IntelR Fortran Compiler Profession= al Edition for Linux*" Click
     'Download Files'
     At the bottom of th= e page look for:
     "Select other packages from the dropdown menu:"
          Here you can use the drop down boxes to select different versions 11.1, 11.0, 10.1 etc and also the update version Update 5, Update 4, Update 3= ,
     056, 046, 038 etc etc.
     Good luck,
> -----Ori= ginal Message-----
> From: [8] [ ]
> Behalf Of Trevor Gokey
> Sent: Tuesday, March 16, 2010 9= :34 PM
> To: [9]
> Subject: [AMBER] Confirm comp= iling Amber10/Tools1.3 breaks with intel
> 11.1?
> <= br>> Hey everyone, I'm getting no l= uck compiling with the
> intel compilers. Everything bu= t pmemd compiles but all of the tests
> for the othe r program= s fail somewhere. Pmemd complains about a
> global variable not havi = ng an explicit type in pme_setup.fpp.
> just assum= ing to avoid v1=.1
> for now? I was successfully (I th= ink) able to change the config
> files t=
> prop= erly link to the MKL, but perhaps v11.1 does work and the error
> is = in my linking.
> Trevor
> & nbsp;_______________________
     = ________________________
> AMBER mailing list
> [10]
> [11] an/listinfo/amber
     ______________ ________________________
     F= ________
     AMBER mailing list


   1. 3D""
   2. 3D""
   3. 3D"mailto:ross.rosswalker 4. 3D""
   5. 3D""
   6. 3D"https:/ 7. 3D""
   8. =""
   9. 3D"mailto:amb 10. =""
  11. file://localhost/tmp/3D"http 12. 3D""
  13. 3D""
AMBER mailing list
Received on Tue Mar 16 2010 - 23:30:03 PDT
Custom Search