How to Install Gromacs on Windows natively

[@A4arooj]

i downloaded the gromacs according to this video tutorial, now please let me know how to run MD Simulation for protein ligand complex?

[@LM-ch3es]

hi i am facing some errors while running commands in visual studio for installation....can you help me plz

[@pymolbiomolecules]

It is same as using gromacs in linux, you can use all gmx related commands in the windows.

[@pymolbiomolecules]

@@LM-ch3esJust download VS Build tools and click next... next... install... :)

[@A4arooj]

@@pymolbiomolecules thank you so much… i needed this comment so badly

[@cisma283]

​@@LM-ch3es I am also facing some problems can you help sir

[@Olcool]

Provided your Gromacs files are in c:\Gromacs and the fftw-3.3.5-dll64 in C:\fftw-3.3.5-dll64; Here are the 13 commands involved 1. cd C:\fftw-3.3.5-dll64 2. cls 3. lib /machine:x64 /def:libfftw3f-3.def 4. cd C:\Gromacs 5. cls 6. set CC=cl 7. set CXX=cl 8. cl 9. cls 10. cmake -G"NMake Makefiles" -S. -B./build -DGMX_GPU=off -DGMX_FFT_LIBRARY=fftw3 -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=off -DFFTWF_INCLUDE_DIR="C:/fftw-3.3.5-dll64" -DFFTWF_LIBRARY="C:/fftw-3.3.5-dll64/libfftw3f-3.lib" 11. cls 12. cd build 13. nmake

[@mervebardak211]

When I wrote command screen "c:\gromacs-2024.1\build>nmake", gives an error. "binaryinformation.cpp C:\gromacs-2024.1\src\gromacs\utility\binaryinformation.cpp(50): fatal error C1083: cannot open include file : 'fftw3.h': No such file or directory NMAKE : fatal error U1077: " I couldnt solve it, and cheked again Visual studio c++ properties, again select all about c++ properties and update. But I can not solve this problem. Can you help me ?

[@pymolbiomolecules]

Create fftw files and try again :)

[@babatomiwakikiowo3889]

@@pymolbiomolecules I am getting the same error message. how do I create fftw files, which folder should I create them in.

[@sp7304]

I'm getting error when I typed this command c:\gromacs-2024.2>cmake -G"NMake Makefiles" -S. -B./build -DGMX_GPU=off -DGMX_FFT_LIBRARY=fftw3 -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=off -DFFTWF_INCLUDE_DIR="C:/fftw-3.3.5-dll64" -DFFTWF_LIBRARY="C:/fftw-3.3.5-dll64/libfftw3f-3.lib" CMake Error: The source directory "C:/gromacs-2024.2" does not appear to contain CMakeLists.txt. Specify --help for usage, or press the help button on the CMake GUI. c:\gromacs-2024.2> When I checked the source directory, it has the CMakeLists.txt file. Do you have any suggestions?

[@mariyajoy3868]

I also have this problem, what is the solution?

[@bhagyakhot4271]

Even I am getting same error please give the solition

[@JoaoGabriel-pp4eo]

I had the same error. If you extracted using Winrar to C:/, inside the gromacs-2024.4 folder, there's another folder called gromacs-2024.4, where the files for the build are. CMake cannot access this second folder, then he will look for the files inside the first one. So, you need to move this second folder to C:/. Then, the first one will be overwritten, and CMake will find the files required for the process.

[@true.ja3son]

@@JoaoGabriel-pp4eo Hey, this might be a silly question but does this have CUDA support?

[@PrishitaPandey-k2j]

Can you please share commands to install build file in word format. I tried its not recognizing cmake function

[@Olcool]

Provided your Gromacs files are in c:\Gromacs and the fftw-3.3.5-dll64 in C:\fftw-3.3.5-dll64; Here are the 13 commands 1. cd C:\fftw-3.3.5-dll64 2. cls 3. lib /machine:x64 /def:libfftw3f-3.def 4. cd C:\Gromacs 5. cls 6. set CC=cl 7. set CXX=cl 8. cl 9. cls 10. cmake -G"NMake Makefiles" -S. -B./build -DGMX_GPU=off -DGMX_FFT_LIBRARY=fftw3 -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=off -DFFTWF_INCLUDE_DIR="C:/fftw-3.3.5-dll64" -DFFTWF_LIBRARY="C:/fftw-3.3.5-dll64/libfftw3f-3.lib" 11. cls 12. cd build 13. nmake

[@paisabarbad6095]

Hi sir, I did everything accordingly but error occurred when i start build command in gromacs its create only 4 file in build then show configuring incomplete error occurred

[@МихаилУльянкин-ъ8щ]

I got some errors while was downloading at 80%: C:\gromacs-2024.2\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", строка 242.) and NMAKE : fatal error U1077: "C:\Program Files\Microsoft Visual Studio\2022\Community\Common7\IDE\CommonExtensions\Microsoft\CMake\CMake\bin\cmake.exe" -E cmake_cl_compile_depends --dep-file=CMakeFiles\libgromacs.dir\mdlib\calc_verletbuf.cpp.obj.d --working-dir=C:\gromacs-2024.2\gromacs-2024.2\build\src\gromacs --filter-prefix=" and NMAKE : fatal error U1077: "C:\Program Files\Microsoft Visual Studio\2022\Community\VC\Tools\MSVC\14.40.33807\bin\HostX64\x64 make.exe" -s -f src\gromacs\CMakeFiles\libgromacs.dir\build.make /nologo -SL src\gromacs\CMakeFiles\libgromacs.dir\build Could you help me to suggest this problem?

[@tariqtariq5429]

Did you find a fix for this?

[@understandingphysics]

Getting the same problem please help if you have cracked it..

[@Taypion]

Also got fatal error at 80%!

[@vaibhavgandhi5290]

Same

[@jorgetorno1849]

i experienced the same problem at 65%

[@ritammondal4395]

Sir, make file is cannot genenraed with both previous and now commands.. What can i do?

[@pymolbiomolecules]

What error has occurred

[@pymolbiomolecules]

Make sure all the dependencies are installed...

[@fatimahmustafawi]

hi i did things you demonstrated, but when in the step of typing gmx to run the program it says error because I don't have vcomp104.dll. could you help me?

[@fatimahmustafawi]

now it's solved by re-install the C++ redistributable

[@МихаилУльянкин-ъ8щ]

I am getting error C:\gromacs-2024.2\gromacs-2024.2\src\gromacs\mdlib\calc_verletbuf.cpp(182) : fatal error C1001: Внутренняя ошибка компилятора. (Файл компилятора "D:\a\_work\1\s\src\vctools\Compiler\Utc\src\p2\main.c", строка 242.)

[@khanhu4222]

Не подскажешь, как решить проблему?

[@ranbirspharmacychannel2016]

Can I keep gpu on for this while building gromacs

[@PrishitaPandey-k2j]

Can you please share the commands to install build files in word format? I tried it but it's not recognizing cmake command

[@markobabic487]

You need to install CMake, a program, for it to work

[@aliyacoubasoumaiya]

I have also error in command in visual studio… CMake Error: could not create named generator *NMake Can you help me please i need to work with gromacs for my project of master

[@chivu2282]

when you open the command prompt try to run it as administrator and do the steps shown

[@pymolbiomolecules]

Alao, one more thing the command is case sensitive so make sure you type exactly in same case as in the video. 👍

[@eshaaaaa98]

How to launch this batch file? After double clicking it's not working

[@pymolbiomolecules]

Try to check the commands in the batch file, and check weather the compilation is successful 👍

[@nibeditanaik1437]

i have downloaded the gromacs. but i am facing errors in commands in visual studio....CMake Error: The source directory "C:/gromacs-2024" does not appear to contain CMakeLists.txt. can you help me???

[@timhockswender]

I’m having identical issue.

[@pymolbiomolecules]

Pls tick Development with C++ option in VS Build tools also

[@pymolbiomolecules]

@@timhockswenderPls tick Development with C++ option in VS Build tools also

[@brenoreinaldo225]

I also have this problem

[@keerthanaramesh5109]

when i try to run the code for fftw library, it says lib is not recognised as an internal or external command . pls help

[@asimkumarroy7471]

Hi, I am also facing the same problem. Do you able so solve your problem ? Please let me know.

[@haema3004]

I have installed python .. but it shows could not find python3 and could not find fftwf_ plan_many.. At last showing configuring incomplete, error occured

[@beee4869]

I face the same. Do you know how to solve it?

[@dejongthedrummer]

The same problem here

[@pragyachaturvedi4777]

getting an error at 81 percent fatal error U1077. can anyone help?

[@pymolbiomolecules]

I think you did not enter nmake commands in a Visual Studio command prompt. Make sure to use vs command prompt and try again. 👍

[@pragyachaturvedi4777]

I am doing step by step as per your instructions, after nmake , I was getting these error

[@timhockswender]

After downloading python, it still cannot found. Wher is it located in your system?

[@pymolbiomolecules]

The python is installed in c drive in my system

[@srividyamurali8700]

I am getting an access denied error when I try to run the code for fftw library. What can be done?

[@markobabic487]

Open the CMD command terminal as administrator. Right click and then find "Open as administrator"

[@understandingphysics]

Sur getting the issue on 80% of compilation please help

[@pymolbiomolecules]

Please install all requirements then delete all previous files and proceed again. If you encounter an error then you have to delete all previous files then try again. Dont try again with the previous files.

[@FFTIME360]

after downloading gromacs 2023 i am unable to find chip file

[@chivu2282]

It's compiling gromacs till 81% then it gives me this error: C:\Program Files\Gromacs2023\src\gromacs\mdlib\calc_verletbuf.cpp(210) : fatal error C1001: Internal compiler error. (compiler file 'D:\a\_work\1\s\src\vctools\Compiler\Utc\src\p2\main.c', line 242) Do you have any suggestions?

[@МихаилУльянкин-ъ8щ]

Hello! Have you solved this problem? I've got the same one

[@chivu2282]

@@МихаилУльянкин-ъ8щ nope

[@chivu2282]

@@МихаилУльянкин-ъ8щ nope

[@khanhu4222]

@@МихаилУльянкин-ъ8щ у меня она сейчас. Не подскажешь как решить?

[@ArnavPadhi]

I am not getting the x64 command prompt

[@kinglobby6684]

what if you turn on for gpu in the command line while building the build folder will it give ascess to GPU

[@pymolbiomolecules]

I havent tried it, May be you can use the GPU also with that command. But it is recommended to use Gromacs in windows just for learning purpose, for complete simulation Linux is recommended...Happy Computing...:)

[@ameen9928]

I could not make bat file still txt

[@pymolbiomolecules]

Pls Change folder options to show extensions for file types. Then try again ...

[@anandarup-bnk]

Thanks a lot. Can you please post a vdeo on how to install GROMACS with CUDA and MPI support natively on Windows?

[@mohammadsbmnn8451]

a system requirements for laptop??? what I need??

[@КонстантинПиунов-п9д]

-- Configuring incomplete, errors occurred!

[@moorphine2863]

Where is video 11 for results analysis

[@pymolbiomolecules]

Working on it stay tuned ...

[@soubhikdas8130]

Can you please make a video on how to uninstall it

[@pymolbiomolecules]

To uninstall it, Just remove the gromacs folder, Build folder and Uninstall the Visual studio build tools software.

[@soubhikdas8130]

​@@pymolbiomolecules in one of the command gpu was turned off... Can we turn it on again

[@pymolbiomolecules]

@@soubhikdas8130 I havent tried it, May be you can use the GPU also with that command. But it is recommended to use Gromacs in windows just for learning purpose, for complete simulation Linux is recommended...Happy Computing... :)

[@brindareddeppa3077]

sir,im unable to install

[@pymolbiomolecules]

What problem has occurred

[@mjshadfar3514]

I saw this error: Could not the fftw3f header fftw3.h, please specify its path in FFTWF_INCLUDE_DIR by hand (e.g. -DFFTWF_INCLUDE_DIR='/path/to/include') CMake Error at cmake/gmxManageFFTLibraries.cmake:67 (MESSAGE): Cannot find FFTW 3 (with correct precision - libfftw3f for mixed-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the advanced option to let GROMACS build FFTW 3 for you (-DGMX_BUILD_OWN_FFTW=ON), or use the really slow GROMACS built-in fftpack library (-DGMX_FFT_LIBRARY=fftpack). Call Stack (most recent call first): CMakeLists.txt:835 (include) -- Configuring incomplete, errors occurred!

[@pymolbiomolecules]

Install correct FFTW version and precision ....

[@meiersdixon]

did you ever get it to work? I installed the correct version... but it seems that it isn't single precision. I don't know how to get the correct precision

[@pymolbiomolecules]

Yes, it is working for me... Try again and you may succeed...

[@pymolbiomolecules]

Could you give me the exact command that caused the error...

[@mohammadsbmnn8451]

a system requirements for laptop??? what I need??

[@pymolbiomolecules]

For learning purposes no need any high configuration, Mine was Asus Vivobook 14 with basic AMD GPU...