Fatal error C1001: Internal compiler error only in Release build by Visual Studio 2019

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1

GROMACS version:2021.2
GROMACS modification: Yes
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My environment:

Windows 10 Version: 1607
Visual studio version: 2019
FFTW: 3.3.9
cmake: 3.21.2
CUDA: 11.2

Visual Studio has build options like “Debug” and “Release” options when building the C++ project. The “Debug” option doesn’t optimize the code, so its output binary is very slow. My PC has GPU but binary file by “Debug” mode can calculate only 23s per day.

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However, I encountered following error only when I run the Release build of Visual Studio. Debug build didn’t return such errors.

46>C:\GROMACS\gromacs-2021.2\src\gromacs\simd\impl_x86_avx_512\impl_x86_avx_512_simd_float.h(194): fatal error C1001: Internal compiler error.
46>(compiler file 'd:\a01\_work\3\s\src\vctools\Compiler\Utc\src\p2\main.c', line 213)

Output by Release build (error occured):

Output by Debug build (error didn’t occured):

I have prepared the installation following the instruction below. I chose fftw option.

Source Code of Gromacs that I edited gmxManageNvccConfig.cmake in gromacs-2021.2\cmake as the instrction is uploaded to Google Drive. (Link is below.)
https://drive.google.com/drive/folders/1JaDc6AEmelEa3Q1QyWAa6FpEXTC_nOAc?usp=sharing

I’ve posted the exact same question in Visual Studio Community. If someone can infer any cause for this error I would appriciate it.

2

You may be able to work around it by compiling with AVX2 SIMD instead of AVX512, that is
cmake -DGMX_SIMD=AVX2_256

With this you may give up some performance in CPU-only runs (likely little to none in GPU runs), but nowhere near as much as you the performance you sacrifice with Debug mode.

3

Thank you so much, it avoided the error and succeed in compile.

I rebuilt the code in release mode and saw significant improvement in performance 23ns/day to 148ns/day for GROMACS Tutorial “Lysozyme in water” (all atomic simulation of 33876 atoms and dt=2fs).

Meanwhile, it remains unclear why Visual Studio cannot compile with the option of utilizing AVX512 instruction set. My CPU is Intel® Xeon® Gold 6134 so it should support it.

4

Good to hear!

The error suggest a compiler bug.

5

Hello, I have a similar problem.
could you help me?

C:\Gromacs\gromacs-2023.5\src\gromacs\mdlib\calc_verletbuf.cpp(216): fatal error C1001: Error interno del compilador. [:\Gromacs\gromacs-2023.5\build\src\gromacs\libgromacs.vcxproj]

any ideas?

6

Hi!

As before, this looks like a compiler bug (a new one). Try downgrading Visual Studio to workaround the issue and/or upvote the MS bug report to get it fixed:

https://developercommunity.visualstudio.com/t/C1001:-Internal-compiler-error/10690310

You can also try using WSL with Ubuntu.

7

Hi! A workaround for this problem with MSVC will be added to GROMACS 2024.5.

8

Hi! Is there any preview of when this version will be available to download?

9

Hi!

The 2024.5 release is planned for the end of January.

Here’s the specific fix if you want it sooner: Workaround MSVC2022 compiler bug (!4821) · Merge requests · GROMACS / GROMACS · GitLab

10

Ok! thx :)