<html><head></head><body dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Hi all, <br><br>I've been trying to install Gromacs 5.1.4 on my desktop PC, and after googling every new error and slowly progressing, I've reached an impasse. I have successfully installed Gromacs 5.1.4 on an Ubuntu 14.04 virtual machine on said PC, and am hoping the details I provide below are sufficient for someone wiser to help me out in getting it working on Windows!<br><br>Windows 10 64-bit<br>Cygwin version 2.6.0<br>CMake version 3.6.1<br><br>Installed fftw-3.3.5 from source using Cygwin:<br><br>directory: cygdrive/c/fftw-3.3.5<br><br>$ ./configure --enable-float --enable-sse2 --enable-avx --enable-avx2 --enable-shared<br>$ make<br>$ make install<br><br>Resulting In:<br><br>/usr/local/bin:<br>cygfftw3f-3.dll<br>fftw-wisdom.exe<br>fftw-wisdom-to-conf<br><br>/usr/local/include:<br>fftw3.f<br>fftw3.f03<br>fftw3.h<br>fftw3l.f03<br>fftw3q.f03<br><br>/usr/local/lib:<br>pkgconfig/fftw3f.pc<br>libfftw3f.a<br>libfftw3f.dll.a<br>libfftw3f.la<br><br>No shared libraries seem to have been created.<br><br>I then create: C:\gromacs-5.1.4\build and run (again in Cygwin):<br><br>$ CMAKE_PREFIX_PATH="C:\cygwin64\usr\local" cmake .. -DGMX_GPU=ON -DGMX_FFT_LIBRARY=fftw3 -DREGRESSIONTEST_DOWNLOAD=ON<br><br>This results in a failure to find the fftw3f library. I read on the mailing list that I can specify include and lib directories manually to try and solve this issue:<br><br>$ cmake .. -DCMAKE_INCLUDE_PATH="/usr/local/include" -DCMAKE_LIBRARY_PATH="/usr/local/lib" -DGMX_GPU=ON -DGMX_FFT_LIBRARY=fftw3 -DREGRESSIONTEST_DOWNLOAD=ON<br><br>But this also results in:<br><br>-- Checking for module 'fftw3f'<br>-- No package 'fftw3f' found<br>-- pkg-config could not detect fftw3f, trying generic detection<br>Could not find fftw3f library named libfftw3f, please specify its location in CMAKE_PREFIX_PATH or FFTWF_LIBRARY by hand (e.g. -DFFTWF_LIBRARY='/path/to/libfftw3f.so')<br>CMake Error at cmake/gmxManageFFTLibraries.cmake:81 (MESSAGE):<br> Cannot find FFTW 3 (with correct precision - libfftw3f for mixed-precision<br> GROMACS or libfftw3 for double-precision GROMACS). Either choose the right<br> precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the<br> advanced option to let GROMACS build FFTW 3 for you<br> (-DGMX_BUILD_OWN_FFTW=ON), or use the really slow GROMACS built-in fftpack<br> library (-DGMX_FFT_LIBRARY=fftpack).<br>Call Stack (most recent call first):<br> CMakeLists.txt:669 (include)<br><br>I then specify the location of the fftw library file:<br><br>$ cmake .. -DFFTWF_LIBRARY="/usr/local/lib/libfftw3f.a" -DGMX_GPU=ON -DGMX_FFT_LIBRARY=fftw3 -DREGRESSIONTEST_DOWNLOAD=ON<br><br>Which results in:<br><br>-- Checking for module 'fftw3f'<br>-- No package 'fftw3f' found<br>-- pkg-config could not detect fftw3f, trying generic detection<br>-- Looking for fftwf_plan_r2r_1d in /usr/local/lib/libfftw3f.a<br>-- Looking for fftwf_plan_r2r_1d in /usr/local/lib/libfftw3f.a - not found<br>CMake Error at cmake/FindFFTW.cmake:101 (message):<br> Could not find fftwf_plan_r2r_1d in /usr/local/lib/libfftw3f.a, take a look<br> at the error message in C:/gromacs-5.1.4/build/CMakeFiles/CMakeError.log to<br> find out what went wrong. If you are using a static lib (.a) make sure you<br> have specified all dependencies of fftw3f in FFTWF_LIBRARY by hand (e.g.<br> -DFFTWF_LIBRARY='/path/to/libfftw3f.so;/path/to/libm.so') !<br>Call Stack (most recent call first):<br> cmake/gmxManageFFTLibraries.cmake:78 (find_package)<br> CMakeLists.txt:669 (include)<br><br>To remedy the pkg-config issue:<br><br>export PKG_CONFIG_PATH=/usr/local/lib/pkgconfig:PKG_CONFIG_PATH<br><br>I then ran:<br><br>$ cmake .. -DFFTWF_LIBRARY='/usr/local/lib/libfftw3f.a' -DFFTW_INCLUDE_DIR='/usr/include' -DGMX_PREFER_STATIC_LIBS=ON -DGMX_GPU=ON -DGMX_FFT_LIBRARY=fftw3 -DREGRESSIONTEST_DOWNLOAD=ON<br><br>Resulting in:<br><br>-- Checking for module 'fftw3f'<br>-- Found fftw3f, version 3.3.5<br>-- Looking for fftwf_plan_r2r_1d in /usr/local/lib/libfftw3f.a<br>-- Looking for fftwf_plan_r2r_1d in /usr/local/lib/libfftw3f.a - not found<br>CMake Error at cmake/FindFFTW.cmake:101 (message):<br> Could not find fftwf_plan_r2r_1d in /usr/local/lib/libfftw3f.a, take a look<br> at the error message in C:/gromacs-5.1.4/build/CMakeFiles/CMakeError.log to<br> find out what went wrong. If you are using a static lib (.a) make sure you<br> have specified all dependencies of fftw3f in FFTWF_LIBRARY by hand (e.g.<br> -DFFTWF_LIBRARY='/path/to/libfftw3f.so;/path/to/libm.so') !<br>Call Stack (most recent call first):<br> cmake/gmxManageFFTLibraries.cmake:78 (find_package)<br> CMakeLists.txt:669 (include)<br><br>I have tried searching the Gromacs documentation and using Google to determine what the dependencies referred to are, and how to link them, but I have not been successful. The relevant section of the CMakeError.log file is pasted below:<br><br>Source file was:<br>int main() { return 0;}<br>Determining if the function fftwf_plan_r2r_1d exists in the /cygdrive/c/fftw-3.3.5/.libs/libfftw3f.a failed with the following output:<br>Change Dir: C:/gromacs-5.1.4/build/CMakeFiles/CMakeTmp<br><br>Run Build Command:"C:/Program Files (x86)/MSBuild/14.0/bin/MSBuild.exe" "cmTC_600ec.vcxproj" "/p:Configuration=Debug" "/p:VisualStudioVersion=14.0"<br>Microsoft (R) Build Engine version 14.0.25420.1<br>Copyright (C) Microsoft Corporation. All rights reserved.<br><br>Build started 13/09/2016 10:57:24.<br>Project "C:\gromacs-5.1.4\build\CMakeFiles\CMakeTmp\cmTC_600ec.vcxproj" on node 1 (default targets).<br>PrepareForBuild:<br> Creating directory "cmTC_600ec.dir\Debug\".<br> Creating directory "C:\gromacs-5.1.4\build\CMakeFiles\CMakeTmp\Debug\".<br> Creating directory "cmTC_600ec.dir\Debug\cmTC_600ec.tlog\".<br>InitializeBuildStatus:<br> Creating "cmTC_600ec.dir\Debug\cmTC_600ec.tlog\unsuccessfulbuild" because "AlwaysCreate" was specified.<br>ClCompile:<br> C:\Program Files (x86)\Microsoft Visual Studio 14.0\VC\bin\CL.exe /c /Zi /W3 /WX- /Od /Ob0 /Oy- /D WIN32 /D _WINDOWS /D CHECK_FUNCTION_EXISTS=fftwf_plan_r2r_1d /D _DEBUG /D "CMAKE_INTDIR=\"Debug\"" /D _MBCS /Gm- /RTC1 /MDd /GS /Zc:wchar_t /Zc:forScope /Zc:inline /Fo"cmTC_600ec.dir\Debug\\" /Fd"cmTC_600ec.dir\Debug\vc140.pdb" /Gd /TC /analyze- /errorReport:queue "C:\Program Files\CMake\share\cmake-3.6\Modules\CheckFunctionExists.c"<br> Microsoft (R) C/C++ Optimizing Compiler Version 19.00.24213.1 for x86<br> Copyright (C) Microsoft Corporation. All rights reserved.<br><br> cl /c /Zi /W3 /WX- /Od /Ob0 /Oy- /D WIN32 /D _WINDOWS /D CHECK_FUNCTION_EXISTS=fftwf_plan_r2r_1d /D _DEBUG /D "CMAKE_INTDIR=\"Debug\"" /D _MBCS /Gm- /RTC1 /MDd /GS /Zc:wchar_t /Zc:forScope /Zc:inline /Fo"cmTC_600ec.dir\Debug\\" /Fd"cmTC_600ec.dir\Debug\vc140.pdb" /Gd /TC /analyze- /errorReport:queue "C:\Program Files\CMake\share\cmake-3.6\Modules\CheckFunctionExists.c"<br><br> CheckFunctionExists.c<br>Link:<br> C:\Program Files (x86)\Microsoft Visual Studio 14.0\VC\bin\link.exe /ERRORREPORT:QUEUE /OUT:"C:\gromacs-5.1.4\build\CMakeFiles\CMakeTmp\Debug\cmTC_600ec.exe" /INCREMENTAL /NOLOGO kernel32.lib user32.lib gdi32.lib winspool.lib shell32.lib ole32.lib oleaut32.lib uuid.lib comdlg32.lib advapi32.lib "\cygdrive\c\fftw-3.3.5\.libs\libfftw3f.a" /MANIFEST /MANIFESTUAC:"level='asInvoker' uiAccess='false'" /manifest:embed /DEBUG /PDB:"C:/gromacs-5.1.4/build/CMakeFiles/CMakeTmp/Debug/cmTC_600ec.pdb" /SUBSYSTEM:CONSOLE /TLBID:1 /DYNAMICBASE /NXCOMPAT /IMPLIB:"C:/gromacs-5.1.4/build/CMakeFiles/CMakeTmp/Debug/cmTC_600ec.lib" /MACHINE:X86 /SAFESEH /machine:X86 cmTC_600ec.dir\Debug\CheckFunctionExists.obj<br>LINK : fatal error LNK1104: cannot open file '\cygdrive\c\fftw-3.3.5\.libs\libfftw3f.a' [C:\gromacs-5.1.4\build\CMakeFiles\CMakeTmp\cmTC_600ec.vcxproj]<br>Done Building Project "C:\gromacs-5.1.4\build\CMakeFiles\CMakeTmp\cmTC_600ec.vcxproj" (default targets) -- FAILED.<br><br>Build FAILED.<br><br>"C:\gromacs-5.1.4\build\CMakeFiles\CMakeTmp\cmTC_600ec.vcxproj" (default target) (1) -><br>(Link target) -> <br> LINK : fatal error LNK1104: cannot open file '\cygdrive\c\fftw-3.3.5\.libs\libfftw3f.a' [C:\gromacs-5.1.4\build\CMakeFiles\CMakeTmp\cmTC_600ec.vcxproj]<br><br> 0 Warning(s)<br> 1 Error(s)<br><br>Time Elapsed 00:00:00.45<br><br>Thanks in advance,<br><br>Sam</body></html>