[gmx-users] Problem with version of gromacs

Justin A. Lemkul jalemkul at vt.edu
Tue Feb 9 13:16:01 CET 2010

sarbani chattopadhyay wrote:
> Hi,
> I want to run gromacs 3.3.2 in double precision on a 64 bit Macintosh 
> computer with 4
> dual cores.
> While installing the gromacs package using source code, when i give the 
> command ->
> "./configure --disable-float" , it runs fine.
> However when I give the " make" command it gives the following error :
> nb_kernel010_ia32_sse2.s:86:suffix or operands invalid for `push'
> nb_kernel010_ia32_sse2.s:88:suffix or operands invalid for `push'
> nb_kernel010_ia32_sse2.s:89:suffix or operands invalid for `push'
> nb_kernel010_ia32_sse2.s:90:suffix or operands invalid for `push'
> nb_kernel010_ia32_sse2.s:91:suffix or operands invalid for `push'
> nb_kernel010_ia32_sse2.s:92:suffix or operands invalid for `push'
> nb_kernel010_ia32_sse2.s:93:suffix or operands invalid for `push'
> nb_kernel010_ia32_sse2.s:592:suffix or operands invalid for `pop'
> nb_kernel010_ia32_sse2.s:593:suffix or operands invalid for `pop'
> nb_kernel010_ia32_sse2.s:594:suffix or operands invalid for `pop'
> nb_kernel010_ia32_sse2.s:595:suffix or operands invalid for `pop'
> I didn't face this problem when I installed it on a 32 bit computer. Am 
> I facing this problem
> , because I am trying to install it in a 64 bit computer? is there 
> anything else wrong?
> Is there any way to run this gromacs version on the 64 bit computer or 
> should I try to install
> a newer version of gromacs?

I see no compelling reason that you should install version 3.3.2 (unless you 
absolutely need it for consistency with previous work).  It is several years 
old, and has some bugs in it related to using mdrun, IIRC.  Install the latest 
version of Gromacs (4.0.7), it will be much faster and much more reliable.


> Thanks in advance
> Sarbani Chattopadhyay
> <http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle?>


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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