Re: [AMBER] Compiling Amber 22 (+ AT 23) with Intel compiler

From: Vlad Cojocaru via AMBER <>
Date: Mon, 5 Jun 2023 15:58:06 +0200

Thanks for the explanation Dave,

I understand that the intel seems to be a pain to keep up with ... If
there are no expected gains, I'll probably also give up on it as I have
now a functional compilation. Nevertheless, if I do try it the nvcc flag
and it works I'll keep it posted.


On 6/5/23 13:58, David A Case wrote:
> 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

Dr. Vlad Cojocaru (PD, Habil.)
Guest Scientist / Fmr. Project Group Leader
Max Planck Institute for Molecular Biomedicine
Röntgenstrasse 20, 48149 Münster, Germany
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Received on Mon Jun 05 2023 - 07:30:02 PDT
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