On Mon, Jun 05, 2023, Vlad Cojocaru via AMBER wrote:
>
>I am trying to compile Amber 22 (AT 23) on a remote HPC machine using
>the Intel compiler (21.7.1 or 2022). intel MPI 2021.7 and CUDA 11.6
>but I am getting the error below. The same compilation works fine with
>GCC 11.2 and openmpi 4.1.
There is not much to be gained by doing this, so developers spend little time
worrying about it. With CUDA (especially pmemd.cuda), almost all of the
execution is done on the GPU, so there is essentially no benefit to
compiling the CPU part with some other compiler.
You could create a shell script in your PATH that calls nvcc with the
'-allow-unsupported-compiler' flag. Or, edit cmake/CudaConfig.cmake to add
this flag to the CUDA_NVCC_FLAGS variable. I haven't tried either of these
myself.
[Aside: even for CPU compilations, the advantages of using an Intel compiler
really only show up in specialized calculations. Each update from Intel
seems to add some new incompatibility, so keeping up with that sort of thing
is a growing job.]
...good luck...dac
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Received on Mon Jun 05 2023 - 05:00:03 PDT
