Re: [AMBER] error installing Amber12-gpu version

From: Vijay Manickam Achari <>
Date: Tue, 17 Apr 2012 17:06:41 +0100 (BST)

Hi Jason,

Thanks for the reply.
For my surprise, I still get the same error even after I run the installation start from beginning.
The problem occur when I try to compile at 
Building CUDA-enabled Amber in parallel
as described in the website you mentioned above.

Is there any other way to fix this issue?


Vijay Manickam Achari
(Phd Student c/o Prof Rauzah Hashim)
Chemistry Department,
University of Malaya,

 From: Jason Swails <>
To: AMBER Mailing List <>
Sent: Tuesday, 17 April 2012, 2:53
Subject: Re: [AMBER] error installing Amber12-gpu version
As Dave mentioned, the problem is that the MPI libraries can't be found in
any directories listed in LD_LIBRARY_PATH.  I have updated the procedure on to reflect
this new instruction.


On Mon, Apr 16, 2012 at 9:19 AM, David A Case <>wrote:

> On Mon, Apr 16, 2012, Vijay Manickam Achari wrote:
> >
> > I tried to compile the serial version of amber12 and I installed
> > openmpi-1.5.4. from Ambertools/src by executing ./configure-openmpi
> > script. All the installation went on smoothly.
> >
> > Then in execute 'make install' command to install amber12 parallel
> > version and I got stuck again. The errors are as below;
> > /usr/local/apps/amber12/bin/yacc -d nabgrm.y
> > /usr/local/apps/amber12/bin/yacc: error while loading shared libraries:
> cannot open shared object file: No such file or directory
> Does your LD_LIBRARY_PATH variable include $AMBERHOME/lib?  Or have you set
> MPI_HOME to $AMBERHOME?  Also, make sure that "which mpicc" returns the
> executable in $AMBERHOME/bin.
> ...good luck...dac
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
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Received on Tue Apr 17 2012 - 09:30:02 PDT
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