Dear All
I have run molecular simulation for ionic liquids 4 times (each step 5ns).
Now I want to calculate density and energy for whole of the simulation. How
to combine the result in the different output file?
Also I don't know how to compute conductivity of the solution from the
output and I can't find anythings in the tutorials.
In addition I compile amber with mpi in a cluster and when I run the tests
,there are some errors .
Best regards
Nasiri
=========================================================
export DO_PARALLEL="mpirun -np 8"
-bash: export: `-np': not a valid identifier
-bash: export: `8"': not a valid identifier
=========================================================
mpi ==> openmpi-1.6.5 was compiled with
parallel_studio_xe_2013_update3_intel64
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Received on Sun Feb 02 2014 - 01:00:02 PST
