Installing Gromacs on Windows

User discussions
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1

GROMACS version: 2024.2

I am trying to install Gromacs on Windows using this tutorial: https://www.youtube.com/watch?v=xZkVxWD58N8

Unfortunately, When I go to compile the program it will randomly give a fatal error at 80% saying: gromacs-2024.2\src\gromacs\mdlib\calc_verletbuf.cpp(182) : fatal error C1001: Internal compiler error.
(compiler file ‘D:\a_work\1\s\src\vctools\Compiler\Utc\src\p2\main.c’, line 242)
To work around this problem, try simplifying or changing the program near the locations listed above.

I used Nmake again with the -i modifier to ignore errors. but it did not generate the GMX.exe or gromacs.lib. Has anyone else faced this issue?

2

It is probably related to Fatal error C1001: Internal compiler error only in Release build by Visual Studio 2019 - #5 by MarceloAriasqca, i.e., an error in MSVC.

3

I’m experiencing the same problem. Here is the full result at 65%

C:\gromacs-2024.3\src\gromacs\mdlib\calc_verletbuf.cpp(182) : fatal error C1001: Internal compiler error.
(compiler file ‘D:\a_work\1\s\src\vctools\Compiler\Utc\src\p2\main.c’, line 247)
To work around this problem, try simplifying or changing the program near the locations listed above.
If possible please provide a repro here: https://developercommunity.visualstudio.com
Please choose the Technical Support command on the Visual C++
Help menu, or open the Technical Support help file for more information
cl!RaiseException()+0x6c
cl!RaiseException()+0x6c
cl!InvokeCompilerPass()+0x25f
cl!InvokeCompilerPassW()+0x14607b
cl!CloseTypeServerPDB()+0x209c9
cl!CloseTypeServerPDB()+0x24924
cl!CloseTypeServerPDB()+0x2386d
cl!InvokeCompilerPassW()+0x6b80b
cl!recalloc()+0xa3
cl!BaseThreadInitThunk()+0x1d
cl!RtlUserThreadStart()+0x28

NMAKE : fatal error U1077: ‘“C:\Program Files\CMake\bin\cmake.exe” -E cmake_cl_compile_depends --dep-file=CMakeFiles\libgromacs.dir\mdlib\calc_verletbuf.cpp.obj.d --working-dir=C:\gromacs-2024.3\build\src\gromacs --filter-prefix="Note: including file: " – C:\PROGRA~1\MIB055~1\2022\COMMUN~1\VC\Tools\MSVC\1441~1.341\bin\Hostx64\x64\cl.exe @C:\Users\STUDYA~1\AppData\Local\Temp\nm468E.tmp’ : return code ‘0xe06d5034’
Stop.
NMAKE : fatal error U1077: ‘“C:\Program Files\Microsoft Visual Studio\2022\Community\VC\Tools\MSVC\14.41.34120\bin\HostX64\x64\nmake.exe” -s -f src\gromacs\CMakeFiles\libgromacs.dir\build.make /nologo -SL src\gromacs\CMakeFiles\libgromacs.dir\build’ : return code ‘0x2’
Stop.
NMAKE : fatal error U1077: ‘“C:\Program Files\Microsoft Visual Studio\2022\Community\VC\Tools\MSVC\14.41.34120\bin\HostX64\x64\nmake.exe” -s -f CMakeFiles\Makefile2 /nologo -S all’ : return code ‘0x2’
Stop.

4

As stated above, the problem is with the compiler. See the suggestions in this post Fatal error C1001: Internal compiler error only in Release build by Visual Studio 2019 - #6 by al42and and see if it helps.