Hi,
On Wed, Apr 8, 2015 at 9:50 PM, Abhishek TYAGI <atyagiaa.connect.ust.hk> wrote:
> [atyagiaa.login-0 bin]$ $AMBERHOME/bin/cpptraj
>
> CPPTRAJ: Trajectory Analysis. V14.25 MPI
That's what I suspected. This will make mmpbsa.py very unhappy.
>> then somehow the serial version of cpptraj was overwritten with
>> cpptraj.MPI. Please tell us the exact commands you used to configure
>> and compile your Amber install.
>
> I followed the user manual amber14 to install on cluster.
You really need to provide the *exact* process (and I mean verbatim)
for us to have any hope of figuring out how this happened, especially
since I don't think anyone has had this happen to them before (I know
it hasn't happened to me, and I compile Amber a lot!). For example,
here's exactly what I did to install a test version of Amber this
morning:
tar -jxf AmberTools14.tar.bz2
cd amber14
export AMBERHOME=`pwd`
./configure gnu
make -j4 install
Also any other relevant information you can provide (such as what
compiler version, what MPI library, etc etc) would be great. Thanks,
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Apr 09 2015 - 07:30:04 PDT
