Re: [AMBER] GPU installation error

From: David A Case <>
Date: Wed, 11 Dec 2019 13:39:38 -0500

On Wed, Dec 11, 2019, Sruthi Sudhakar wrote:
>We have been trying the GPU installation of AMBER 18. We encountered the
>following error. Please suggest any possible solution.
>Configure command : ./configure -crayxt5 -noX11 --skip-python -cuda -mpi
>-openmp gnu

Oh my goodness, you have an amazing number of options: both -crayxt5 and
gnu, both -cuda and -mpi and -openmp. Start with just -cuda and gnu.
Are you sure you need a parallel cuda build?

>if (NC_defineRemdIndices(ncid, remd_dimension, remd_indices_var_id,&
>Error: Missing actual argument for argument 'ismremd' at (1)

What version of AmberTools do you have? If you are using AmberTools19,
then AmberNetcdf.F90 should be in the AMBERHOME/src/pmemd/src folder:
check that this is the case. If you are not using AmberTools19, then
use update_amber --upgrade to upgrade.

Vinicius, Dan, someone: in the master development branch, pmemd is still
using AmberNetcdf.F90 from AmberTools. I think we should make pmemd
more isolated from AmberTools, even at the cost of some code
duplication. But I'd like someone who understands all this REMD restart
business to figure out the best thing to do.


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Received on Wed Dec 11 2019 - 11:00:02 PST
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