On Thu, Aug 11, 2016, Albert wrote:
>
> I try to run amber GPU MPI job with command line:
>
> mpirun -np 2 pmemd.cuda.MPI -O -i step6.0_minimization.mdin -p
> step5_charmm2amber.parm7 -c step5_charmm2amber.rst7 -o test.mdout -r
> test.rst7 -inf test.mdinfo
>
> however, it failed with messages:
>
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
1. Please look in the test.mdout file to see if errors are reported there;
2. Please check that you job runs OK on a single GPU, and in parallel
using pmemd.MPI. Note that (generally) minimizations should be
done on a CPU, since dynamic range limitations in the cuda code
can cause problems if there are bad contacts in the starting structure.
3. Please confirm that the pmemd.cuda.MPI test cases are passing. (This will
help in understanding if the problem is with your pmemd.cuda.MPI
installation, or with the particular problem you are using.)
...dac
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Received on Thu Aug 11 2016 - 05:30:04 PDT
