On Fri, May 31, 2019, Sadaf Rani wrote:
>I have compiled amber 16 as follows:-
>./configure -mpi gnu
>make install
>export DO_PARALLEL='mpirun -np 2'
>make install
>make test
>
>but it gives error as mentioned below:-
>==============================================================
>Running test to do simple lmod optimization
>
>
>ERROR in load_lbfgs(): YS=0.
Here's what you should do: download AmberTools19 from ambermd.org.
That will untar into a folder headed by "amber18". Install and test
that, setting that amber18 directory to be your AMBERHOME.
Then, go back to amber16/pmemd/src/pmemd and type "make install". This
will just make pmemd.MPI. If you cd to $AMBERHOME/test, and type "make
test", you will just be testing the pmemd.MPI code
Finally, put $AMBEHROME/bin in your PATH, and also put pmemd.MPI somewhere
in your PATH (easiest is cp pmemd.MPI $AMERHOME/bin).
Bottom line, you can (and should) use an up-to-date AmberTools along
with the amber16 version of pmemd. (Of course, even easier is to
upgrade to Amber18, but I understand that costs money.)
...hope this helps....dac
p.s. if you see a similar lmod error with AmberTools19, let us know the
details of your compilers and MPI installation.
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Received on Fri May 31 2019 - 10:30:02 PDT
