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SCITAS
Software stack
scitas-software-stacks
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!16
Add gromacs 2024 ~mpi
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Add gromacs 2024 ~mpi
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Daniel Filipe Jana
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5 months ago
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Without MPI for two reasons:
for situations that don't need MPI, threadMPI is often faster
to prepare for eventually adding with +plumed and +cufftmp. Even though the +plumed appears in the name, it's less confusion (since there will only be one -mpi* module.
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stacks/pinot-noir/definitions_stack.yaml
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@@ -99,7 +99,7 @@ definitions:
-
gcc_blas_codes
:
-
armadillo +hdf5 ^arpack-ng ~~mpi ^hdf5 ~~mpi
-
gromacs ~mpi ^fftw
~mpi
-
gromacs
~
~mpi ^fftw
-
octave
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