GROMACS nmake error1181

User discussions
1

GROMACS version: 2024.3
GROMACS modification: No
OS: Windows 10
Microsoft Visual Studio 2022
IntelOneAPI 2025 MKI and DPC++/C++ Compiler
Python 3.13.0

Greetings, experienced GROMACS users.
I am a new GROMACS user currently trying to install it on my laptop. I followed the instruction here from intel for using cmake command (https://www.intel.com/content/www/us/en/developer/articles/training/build-gromacs-with-intel-oneapi-dpc-c-compiler.html)

When I finished nmake, however, I got an error as follow:

C:\WINDOWS\system32\cmd.exe /C “C:\WINDOWS\system32\cmd.exe /C ““C:\Program Files\Microsoft Visual Studio\2022\Community\Common7\IDE\CommonExtensions\Microsoft\CMake\CMake\bin\cmake.exe” -E __create_def C:\gromacs-2024.3\build\src\gromacs\CMakeFiles\libgromacs.dir.\exports.def C:\gromacs-2024.3\build\src\gromacs\CMakeFiles\libgromacs.dir.\exports.def.objs && cd C:\gromacs-2024.3\build” && “C:\Program Files\Microsoft Visual Studio\2022\Community\Common7\IDE\CommonExtensions\Microsoft\CMake\CMake\bin\cmake.exe” -E vs_link_dll --intdir=src\gromacs\CMakeFiles\libgromacs.dir --rc=C:\PROGRA~2\WI3CF2~1\10\bin\100226~1.0\x64\rc.exe --mt=C:\PROGRA~2\WI3CF2~1\10\bin\100226~1.0\x64\mt.exe --manifests – C:\PROGRA~2\Intel\oneAPI\compiler\latest\bin\icx.exe /nologo @CMakeFiles\libgromacs.rsp -LD /Qoption,link,/machine:x64 /Qoption,link,/INCREMENTAL:NO -fsycl -fsycl-device-code-split=per_kernel -ftarget-register-alloc-mode=pvc:small -Qiopenmp /Qoption,link,/DEF:src\gromacs\CMakeFiles\libgromacs.dir.\exports.def -link /out:bin\gromacs.dll /implib:lib\gromacs.lib /pdb:bin\gromacs.pdb /version:9.0 && cd .”
LINK: command “C:\PROGRA~2\Intel\oneAPI\compiler\latest\bin\icx.exe /nologo @CMakeFiles\libgromacs.rsp -LD /Qoption,link,/machine:x64 /Qoption,link,/INCREMENTAL:NO -fsycl -fsycl-device-code-split=per_kernel -ftarget-register-alloc-mode=pvc:small -Qiopenmp /Qoption,link,/DEF:src\gromacs\CMakeFiles\libgromacs.dir.\exports.def -link /out:bin\gromacs.dll /implib:lib\gromacs.lib /pdb:bin\gromacs.pdb /version:9.0 /MANIFEST:EMBED,ID=2” failed (exit code 1181) with the following output:
LINK : fatal error LNK1181: cannot open input file ‘m.lib’
icx: error: linker command failed with exit code 1181 (use -v to see invocation)
ninja: build stopped: subcommand failed.

From my understanding, the error 1181 is related to the lack of m.lib, which I cannot find anywhere on my PC. Is there any way to fix this? Or am I missing someprequisite?

2

Hi! Thanks for sharing this issue.

This is a bug in GROMACS build configuration system. The easiest solution for you would be to edit the top-level CMakeLists.txt in the GROMACS source directory, modifying the line 897 to use libm instead of m:

 # Math and thread libraries must often come after all others when linking...
 if (HAVE_LIBM)
-    list(APPEND GMX_PUBLIC_LIBRARIES m)
+    list(APPEND GMX_PUBLIC_LIBRARIES libm)
 endif()

Could you confirm whether this fixes the problem for you? If so, we’ll try to add the fix to the next release.

3

Hi! This fix works. The GROMACs compiled nicely through the NMake and install process. Though I am now stuck with MDrun not working.

4

Hi! Thanks for checking the fix. Could you share the error you’re getting from gmx mdrun?

5

Unfortunately it is not as much of a error as there is nothing happening at all on the console. I believe that the there is something missing during the compilation.

C:\Program Files (x86)\Intel\oneAPI>gmx mdrun
:-) GROMACS - gmx mdrun, 2024.4 (-:

Executable: C:\gromacs2\bin\gmx.exe
Data prefix: C:\gromacs2
Working dir: C:\Program Files (x86)\Intel\oneAPI
Command line:
gmx mdrun

C:\Program Files (x86)\Intel\oneAPI>

Even when I try to look for mdrun with:
gmx help mdrun

Nothing came up
C:\Program Files (x86)\Intel\oneAPI>gmx help mdrun
:-) GROMACS - gmx help, 2024.4 (-:

Executable: C:\gromacs2\bin\gmx.exe
Data prefix: C:\gromacs2
Working dir: C:\Program Files (x86)\Intel\oneAPI
Command line:
gmx help mdrun

C:\Program Files (x86)\Intel\oneAPI>

6

Curious. I’m stumbled here. But could you try a few more things?

Does printing GROMACS version info works?

 C:\Program Files (x86)\Intel\oneAPI>gmx --version

Also, what is the %errorlevel% value after the “crash”?

 C:\Program Files (x86)\Intel\oneAPI>gmx help mdrun
 C:\Program Files (x86)\Intel\oneAPI>echo  %errorlevel%