Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
It is great! But, I think more effective is to enable CUDA (GPU) support. https://www.dropbox.com/s/jtk5p7bz0ppgcbf/windows_gromacs2019.3%2Bfftw%2BintelC%2B%2B%2Bcuda10.rar?dl=0 here is a CUDA version of GROMACS 2019.3 by using VS 2017 and Intel C++, which is support AVX2_256 and more effective because it can use your GPU. More compile informations can been found my own wesit https://liuyujie714.com/15.html YuJie Liu -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
>> As in message in the cmake configure process, gcc on 64 bit windows is
> buggy
>> for AVX simd instruction.
>
> Correct. But that is a GCC bug
> (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=54412 )
> With ICC, MSVC, and Clang the problem doesn't exist.
I also noticed that.
I tried build using Clang on Cygwin. Build itself was passed but executable
crashed.
But that was the first time to use Clang and something might wrong for my
setting.
>> 2. With AVX I could Gromacs 2018 or later but binary are broken.
>> With SSE simd instruction, Gromacs works all versions Usable binary with
> AVX
>> can be build on Gromacs 2016 or before.
> Are you referring to AVX with GCC on Win64? Or do you have issues with AVX
> with
> any other compiler or OS?
Yes. AVX with GCC with Win64 (Cygwin 64).
With 32 bit GCC on Cygwin with AVX, build and execute does not have problem.
As you said, with MSVC, Gromacs with AVX on Win64 works.
BTW, at least VC 2017, MSVC supports AVX2 later, bur Gromacs 2019.3 does not
support AVX2 or later.
I tried to attach the below
--- a/cmake/gmxSimdFlags.cmake 2019-05-29 16:16:15.0 +0900
+++ b/cmake/gmxSimdFlags.cmake 2019-09-10 15:18:47.782352000 +0900
@@ -245,7 +245,7 @@
int main(){__m256i
x=_mm256_set1_epi32(5);x=_mm256_add_epi32(x,x);return _mm256_movemask_epi8(x);}"
TOOLCHAIN_C_FLAGS TOOLCHAIN_CXX_FLAGS
SIMD_AVX2_C_FLAGS SIMD_AVX2_CXX_FLAGS
- "-march=core-avx2" "-mavx2" "/arch:AVX" "-hgnu") # no AVX2-specific
flag for MSVC yet
+ "-march=core-avx2" "-mavx2" "/arch:AVX2" "-hgnu") # no AVX2-specific
flag for MSVC yet
if(${SIMD_AVX2_C_FLAGS_RESULT})
set(${C_FLAGS_VARIABLE} "${TOOLCHAIN_C_FLAGS} ${SIMD_AVX2_C_FLAGS}"
CACHE INTERNAL "C flags required for AVX2 instructions")
The patch enables AVX2 detection, but built systyem compiles AVX 256 sources
but not AVX2 256.
Further modification should be required.
Tatsuro
- Original Message -
> From: "Schulz, Roland"
> To: "gmx-us...@gromacs.org" ; Tatsuro MATSUOKA
> ; Szilárd Páll
> Cc: "gromacs.org_gmx-users@maillist.sys.kth.se"
>
> Date: 2019/9/12, Thu 04:08
> Subject: RE: [gmx-users] gromacs binaries for windows (Cygwin 64)
>
>
>
>> -Original Message-
>> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
>> [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of
>> Tatsuro MATSUOKA
>> Sent: Tuesday, September 10, 2019 8:26 PM
>> To: gmx-us...@gromacs.org; Szilárd Páll ;
>> tmaccha...@yahoo.co.jp
>> Cc: gromacs.org_gmx-users@maillist.sys.kth.se
>> Subject: Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
>>
>> Sorry I wrote the previous mail without revise.
>>
>>
>> Thank you for your comments.
>> As in message in the cmake configure process, gcc on 64 bit windows is
> buggy
>> for AVX simd instruction.
>
> Correct. But that is a GCC bug
> (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=54412 )
> With ICC, MSVC, and Clang the problem doesn't exist.
>
>> 1. I cannot use -DGMX_BUILD_OWN_FFTW=ON. I used FFTW on Cygwin
>> repo.
> Correct. This option isn't intended for anything other than Linux.
>
>> 2. With AVX I could Gromacs 2018 or later but binary are broken.
>> With SSE simd instruction, Gromacs works all versions Usable binary with
> AVX
>> can be build on Gromacs 2016 or before.
> Are you referring to AVX with GCC on Win64? Or do you have issues with AVX
> with
> any other compiler or OS?
>
>> Please also see Notes for Cygwin build
>> (http://tmacchant3.starfree.jp/gromacs/win/notes_cygwin.html ) on my
>
> Roland
>
>> web site.
>>
>> Now I added MSVC binary (http://tmacchant3.starfree.jp/gromacs/win ) and
>> Notes for MSVC build
>> (http://tmacchant3.starfree.jp/gromacs/win/notes_MSVC.html ).
>>
>> Tatsuro
>>
>>
>>
>> - Original Message -
>> > From: Tatsuro MATSUOKA
>> > To: Szilárd Páll ; Discussion list for
> GROMACS
>> > users
>> > Cc: "gromacs.org_gmx-users@maillist.sys.kth.se"
>> >
>> > Date: 2019/9/11, Wed 11:54
>> > Subject: Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
>> >
>> >T hank you for your comments.
>> > As in cmake configure process, gcc on 64 bit windows is buggy for AVX
>> >simd instruction.
>> >
>> >
>> > 1. I cannot use -DGMX_BUILD_OWN_FFTW=ON. I used FFT
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
> -Original Message- > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se > [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of > Tatsuro MATSUOKA > Sent: Tuesday, September 10, 2019 8:26 PM > To: gmx-us...@gromacs.org; Szilárd Páll ; > tmaccha...@yahoo.co.jp > Cc: gromacs.org_gmx-users@maillist.sys.kth.se > Subject: Re: [gmx-users] gromacs binaries for windows (Cygwin 64) > > Sorry I wrote the previous mail without revise. > > > Thank you for your comments. > As in message in the cmake configure process, gcc on 64 bit windows is buggy > for AVX simd instruction. Correct. But that is a GCC bug (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=54412) With ICC, MSVC, and Clang the problem doesn't exist. > 1. I cannot use -DGMX_BUILD_OWN_FFTW=ON. I used FFTW on Cygwin > repo. Correct. This option isn't intended for anything other than Linux. > 2. With AVX I could Gromacs 2018 or later but binary are broken. > With SSE simd instruction, Gromacs works all versions Usable binary with AVX > can be build on Gromacs 2016 or before. Are you referring to AVX with GCC on Win64? Or do you have issues with AVX with any other compiler or OS? > Please also see Notes for Cygwin build > (http://tmacchant3.starfree.jp/gromacs/win/notes_cygwin.html) on my Roland > web site. > > Now I added MSVC binary (http://tmacchant3.starfree.jp/gromacs/win) and > Notes for MSVC build > (http://tmacchant3.starfree.jp/gromacs/win/notes_MSVC.html). > > Tatsuro > > > > - Original Message - > > From: Tatsuro MATSUOKA > > To: Szilárd Páll ; Discussion list for GROMACS > > users > > Cc: "gromacs.org_gmx-users@maillist.sys.kth.se" > > > > Date: 2019/9/11, Wed 11:54 > > Subject: Re: [gmx-users] gromacs binaries for windows (Cygwin 64) > > > >T hank you for your comments. > > As in cmake configure process, gcc on 64 bit windows is buggy for AVX > >simd instruction. > > > > > > 1. I cannot use -DGMX_BUILD_OWN_FFTW=ON. I used FFTW on Cygwin > repo. > > 2. With AVX I could Gromacs 2018 or later but binary are broken before. > > Usable binary can be Gromacs 2016 or before. > > > > Please also SEE Notes on my web site. > > > > Now I adde MSVC binary. > > > > > > Tatsuro > > > > > > > > > > - Original Message - > >> From: Szilárd Páll > >> To: Discussion list for GROMACS users ; > > Tatsuro MATSUOKA > >> Cc: "gromacs.org_gmx-users@maillist.sys.kth.se" > > > >> Date: 2019/9/10, Tue 18:21 > >> Subject: Re: [gmx-users] gromacs binaries for windows (Cygwin 64) > >> > >> Dear Tatsuro, > >> > >> Thanks for the contributions! > >> > >> Do the builds work out cleanly on cygwin? Are there any additional > >> instructions we should consider including in our installation guide? > >> > >> Cheers, > >> -- > >> Szilárd > >> > >> On Fri, Sep 6, 2019 at 5:46 AM Tatsuro MATSUOKA > > > >> wrote: > >>> > >>> I have prepared gromacs binaries for windows (Cygwin 64) on my own > >>> web > > > >> site. > >>> (For testing purpose.) > >>> > >>> http://tmacchant3.starfree.jp/gromacs/win/ > >>> > >>> Tatsuro > >>> > >>> -- > >>> Gromacs Users mailing list > >>> > >>> * Please search the archive at > >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > >>> > >>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >>> > >>> * For (un)subscribe requests visit > >>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > >>> or > > send > >> a mail to gmx-users-requ...@gromacs.org. > >> > > > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send > a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
Sorry I wrote the previous mail without revise. Thank you for your comments. As in message in the cmake configure process, gcc on 64 bit windows is buggy for AVX simd instruction. 1. I cannot use -DGMX_BUILD_OWN_FFTW=ON. I used FFTW on Cygwin repo. 2. With AVX I could Gromacs 2018 or later but binary are broken. With SSE simd instruction, Gromacs works all versions Usable binary with AVX can be build on Gromacs 2016 or before. Please also see Notes for Cygwin build (http://tmacchant3.starfree.jp/gromacs/win/notes_cygwin.html) on my web site. Now I added MSVC binary (http://tmacchant3.starfree.jp/gromacs/win) and Notes for MSVC build (http://tmacchant3.starfree.jp/gromacs/win/notes_MSVC.html). Tatsuro - Original Message - > From: Tatsuro MATSUOKA > To: Szilárd Páll ; Discussion list for GROMACS users > > Cc: "gromacs.org_gmx-users@maillist.sys.kth.se" > > Date: 2019/9/11, Wed 11:54 > Subject: Re: [gmx-users] gromacs binaries for windows (Cygwin 64) > >T hank you for your comments. > As in cmake configure process, gcc on 64 bit windows is buggy for AVX simd > instruction. > > > 1. I cannot use -DGMX_BUILD_OWN_FFTW=ON. I used FFTW on Cygwin repo. > 2. With AVX I could Gromacs 2018 or later but binary are broken before. > Usable binary can be Gromacs 2016 or before. > > Please also SEE Notes on my web site. > > Now I adde MSVC binary. > > > Tatsuro > > > > > - Original Message - >> From: Szilárd Páll >> To: Discussion list for GROMACS users ; > Tatsuro MATSUOKA >> Cc: "gromacs.org_gmx-users@maillist.sys.kth.se" > >> Date: 2019/9/10, Tue 18:21 >> Subject: Re: [gmx-users] gromacs binaries for windows (Cygwin 64) >> >> Dear Tatsuro, >> >> Thanks for the contributions! >> >> Do the builds work out cleanly on cygwin? Are there any additional >> instructions we should consider including in our installation guide? >> >> Cheers, >> -- >> Szilárd >> >> On Fri, Sep 6, 2019 at 5:46 AM Tatsuro MATSUOKA > >> wrote: >>> >>> I have prepared gromacs binaries for windows (Cygwin 64) on my own web > >> site. >>> (For testing purpose.) >>> >>> http://tmacchant3.starfree.jp/gromacs/win/ >>> >>> Tatsuro >>> >>> -- >>> Gromacs Users mailing list >>> >>> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! >>> >>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>> >>> * For (un)subscribe requests visit >>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send >> a mail to gmx-users-requ...@gromacs.org. >> > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
Thank you for your comments. As in cmake configure process, gcc on 64 bit windows is buggy for AVX simd instruction. 1. I cannot use -DGMX_BUILD_OWN_FFTW=ON. I used FFTW on Cygwin repo. 2. With AVX I could Gromacs 2018 or later but binary are broken before. Usable binary can be Gromacs 2016 or before. Please also SEE Notes on my web site. Now I adde MSVC binary. Tatsuro - Original Message - > From: Szilárd Páll > To: Discussion list for GROMACS users ; Tatsuro > MATSUOKA > Cc: "gromacs.org_gmx-users@maillist.sys.kth.se" > > Date: 2019/9/10, Tue 18:21 > Subject: Re: [gmx-users] gromacs binaries for windows (Cygwin 64) > > Dear Tatsuro, > > Thanks for the contributions! > > Do the builds work out cleanly on cygwin? Are there any additional > instructions we should consider including in our installation guide? > > Cheers, > -- > Szilárd > > On Fri, Sep 6, 2019 at 5:46 AM Tatsuro MATSUOKA > wrote: >> >> I have prepared gromacs binaries for windows (Cygwin 64) on my own web > site. >> (For testing purpose.) >> >> http://tmacchant3.starfree.jp/gromacs/win/ >> >> Tatsuro >> >> -- >> Gromacs Users mailing list >> >> * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send > a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
Thanks for comments. > I'm curious: is there any advantage of using Cygwin over using WSL > (https://docs.microsoft.com/en-us/windows/wsl/install-win10 ) for using > GROMACS? > If you use WSL than installing GROMACS on Windows is trivial. First "Notes for Cygwin build" I mentioned WSL build as : On Windows 10 64bit, one of the efficient method to build GROMACS is to use the WSL (Windows Subsystem for Linux). Information of setting up the WSL and building steps of GROMACS on the WSL can be found by search engines (e. g. Google). Building GROMACS on Cygwin is sometimes useful because binaries can be portable. I now added MSVC compiled binaries not using icc. At this moment I can only use AVX but not AVX2, AVX512. Tatsuro - Original Message - > From: "Schulz, Roland" > To: "gmx-us...@gromacs.org" ; Tatsuro MATSUOKA > > Cc: "gromacs.org_gmx-users@maillist.sys.kth.se" > > Date: 2019/9/11, Wed 02:49 > Subject: RE: [gmx-users] gromacs binaries for windows (Cygwin 64) > > I'm curious: is there any advantage of using Cygwin over using WSL > (https://docs.microsoft.com/en-us/windows/wsl/install-win10 ) for using > GROMACS? > If you use WSL than installing GROMACS on Windows is trivial. > > MSVC has also AVX512 support: > https://devblogs.microsoft.com/cppblog/microsoft-visual-studio-2017-supports-intel-avx-512/ > > > https://github.com/MicrosoftDocs/cpp-docs/issues/1078 > > I haven't tested whether AVX2 or AVX512 works correctly with MSVC. > > Also note that it's possible to produce native Windows binaries (without a > dependency on Cygwin/Mingw/WSL) compiled for AVX2 and AVX512 with LLVM and > ICC: > https://github.com/boostorg/hana/wiki/Setting-up-Clang-on-Windows#visual-studio-2015-with-clangllvm-clang-cl > > > https://software.intel.com/en-us/system-studio/choose-download > > Roland > >> -Original Message- >> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se >> [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of >> Szilárd Páll >> Sent: Tuesday, September 10, 2019 2:21 AM >> To: Discussion list for GROMACS users ; > Tatsuro >> MATSUOKA >> Cc: gromacs.org_gmx-users@maillist.sys.kth.se >> Subject: Re: [gmx-users] gromacs binaries for windows (Cygwin 64) >> >> Dear Tatsuro, >> >> Thanks for the contributions! >> >> Do the builds work out cleanly on cygwin? Are there any additional >> instructions we should consider including in our installation guide? >> >> Cheers, >> -- >> Szilárd >> >> On Fri, Sep 6, 2019 at 5:46 AM Tatsuro MATSUOKA >> wrote: >> > >> > I have prepared gromacs binaries for windows (Cygwin 64) on my own web >> site. >> > (For testing purpose.) >> > >> > http://tmacchant3.starfree.jp/gromacs/win/ >> > >> > Tatsuro >> > >> > -- >> > Gromacs Users mailing list >> > >> > * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> > >> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> > >> > * For (un)subscribe requests visit >> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to gmx-users-requ...@gromacs.org. >> -- >> Gromacs Users mailing list >> >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send >> a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
PS: When it comes to installing a FFT library to compile a native binary, in my experience the two easiest choices are: - If you anyhow use ICC then to use MKL instead of FFTW not requiring any extra steps - Otherwise use the FFTW3 port from vcpkg. Just make sure to enable AVX/AVX2 Roland > -Original Message- > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se > [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of > Schulz, Roland > Sent: Tuesday, September 10, 2019 10:49 AM > To: gmx-us...@gromacs.org; Tatsuro MATSUOKA > Cc: gromacs.org_gmx-users@maillist.sys.kth.se > Subject: Re: [gmx-users] gromacs binaries for windows (Cygwin 64) > > I'm curious: is there any advantage of using Cygwin over using WSL > (https://docs.microsoft.com/en-us/windows/wsl/install-win10) for using > GROMACS? > If you use WSL than installing GROMACS on Windows is trivial. > > MSVC has also AVX512 support: > https://devblogs.microsoft.com/cppblog/microsoft-visual-studio-2017- > supports-intel-avx-512/ > https://github.com/MicrosoftDocs/cpp-docs/issues/1078 > > I haven't tested whether AVX2 or AVX512 works correctly with MSVC. > > Also note that it's possible to produce native Windows binaries (without a > dependency on Cygwin/Mingw/WSL) compiled for AVX2 and AVX512 with > LLVM and ICC: > https://github.com/boostorg/hana/wiki/Setting-up-Clang-on- > Windows#visual-studio-2015-with-clangllvm-clang-cl > https://software.intel.com/en-us/system-studio/choose-download > > Roland > > > -Original Message- > > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se > > [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf > > Of Szilárd Páll > > Sent: Tuesday, September 10, 2019 2:21 AM > > To: Discussion list for GROMACS users ; Tatsuro > > MATSUOKA > > Cc: gromacs.org_gmx-users@maillist.sys.kth.se > > Subject: Re: [gmx-users] gromacs binaries for windows (Cygwin 64) > > > > Dear Tatsuro, > > > > Thanks for the contributions! > > > > Do the builds work out cleanly on cygwin? Are there any additional > > instructions we should consider including in our installation guide? > > > > Cheers, > > -- > > Szilárd > > > > On Fri, Sep 6, 2019 at 5:46 AM Tatsuro MATSUOKA > > wrote: > > > > > > I have prepared gromacs binaries for windows (Cygwin 64) on my own > > > web > > site. > > > (For testing purpose.) > > > > > > http://tmacchant3.starfree.jp/gromacs/win/ > > > > > > Tatsuro > > > > > > -- > > > Gromacs Users mailing list > > > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > * For (un)subscribe requests visit > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > > > or > > send a mail to gmx-users-requ...@gromacs.org. > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send > a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
I'm curious: is there any advantage of using Cygwin over using WSL (https://docs.microsoft.com/en-us/windows/wsl/install-win10) for using GROMACS? If you use WSL than installing GROMACS on Windows is trivial. MSVC has also AVX512 support: https://devblogs.microsoft.com/cppblog/microsoft-visual-studio-2017-supports-intel-avx-512/ https://github.com/MicrosoftDocs/cpp-docs/issues/1078 I haven't tested whether AVX2 or AVX512 works correctly with MSVC. Also note that it's possible to produce native Windows binaries (without a dependency on Cygwin/Mingw/WSL) compiled for AVX2 and AVX512 with LLVM and ICC: https://github.com/boostorg/hana/wiki/Setting-up-Clang-on-Windows#visual-studio-2015-with-clangllvm-clang-cl https://software.intel.com/en-us/system-studio/choose-download Roland > -Original Message- > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se > [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of > Szilárd Páll > Sent: Tuesday, September 10, 2019 2:21 AM > To: Discussion list for GROMACS users ; Tatsuro > MATSUOKA > Cc: gromacs.org_gmx-users@maillist.sys.kth.se > Subject: Re: [gmx-users] gromacs binaries for windows (Cygwin 64) > > Dear Tatsuro, > > Thanks for the contributions! > > Do the builds work out cleanly on cygwin? Are there any additional > instructions we should consider including in our installation guide? > > Cheers, > -- > Szilárd > > On Fri, Sep 6, 2019 at 5:46 AM Tatsuro MATSUOKA > wrote: > > > > I have prepared gromacs binaries for windows (Cygwin 64) on my own web > site. > > (For testing purpose.) > > > > http://tmacchant3.starfree.jp/gromacs/win/ > > > > Tatsuro > > > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send > a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
Dear Tatsuro, Thanks for the contributions! Do the builds work out cleanly on cygwin? Are there any additional instructions we should consider including in our installation guide? Cheers, -- Szilárd On Fri, Sep 6, 2019 at 5:46 AM Tatsuro MATSUOKA wrote: > > I have prepared gromacs binaries for windows (Cygwin 64) on my own web site. > (For testing purpose.) > > http://tmacchant3.starfree.jp/gromacs/win/ > > Tatsuro > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
