VMD-L Mailing List

From: yjcoshc (yjcoshc_at_gmail.com)
Date: Wed Nov 04 2020 - 03:22:28 CST

Thanks! The new code was built successfully.
Haochuan Chen

John Stone <johns_at_ks.uiuc.edu> 于2020年11月4日周三 下午12:17写道：

> Hi,
> Use the attached version, the AVX-512 code that was in that src
> file was an unintentional leftover from testing of mitigation
> strategies for an Intel CPU hardware bug.
>
> Best,
> John
>
>
> On Wed, Nov 04, 2020 at 09:22:56AM +0800, yjcoshc wrote:
> > Dear VMD developers,
> > I have downloaded the VMD 1.9.4 a48 tarball from the website and tried to
> > compile build it from source, but I encounter the following error:
> > WKFThreads.C: In function ???int
> wkf_cpu_capability_flags(wkf_cpu_caps_t*)???:
> > WKFThreads.C:426:3: error: ???__m256??? was not declared in this scope
> > 426 | __m256 qq = _mm256_set1_ps(3.14159f);
> > | ^~~~~~
> > WKFThreads.C:427:3: error: ???__m512??? was not declared in this scope
> > 427 | __m512 qqqq = _mm512_set1_ps(3.141f);
> > | ^~~~~~
> > WKFThreads.C:428:26: error: ???qq??? was not declared in this scope; did
> you
> > mean ???q1????
> > 428 | float q1 = ((float *) &qq)[0];
> > | ^~
> > | q1
> > WKFThreads.C:429:26: error: ???qqqq??? was not declared in this scope
> > 429 | float q2 = ((float *) &qqqq)[0];
> > | ^~~~
> > WKFThreads.C:466:1: error: jump to label ???nocpuinfo???
> > 466 | nocpuinfo:
> > | ^~~~~~~~~
> >
> > It seems the code uses some AVX instructions. However, I did not enable
> AVX
> > in the configuration, and here is my configuration options:
> > LINUXAMD64 OPENGL OPENGLPBUFFER FLTKOPENGL FLTK TK CUDA IMD XINERAMA
> XINPUT
> > LIBTACHYON LIBPNG
> > ZLIB NETCDF CONTRIB TCL PYTHON PTHREADS NUMPY GCC
> >
> > I take a look at these AVX instructions and they should be in immintrin.h
> > and emmintrin.h, which also appear in the GCC include path, so I remove
> the
> > intel compiler macros, but I still run into the error:
> > WKFThreads.C: In function ???int
> wkf_cpu_capability_flags(wkf_cpu_caps_t*)???:
> > WKFThreads.C:466:1: error: jump to label ???nocpuinfo???
> > 466 | nocpuinfo:
> > | ^~~~~~~~~
> > WKFThreads.C:349:10: note: from here
> > 349 | goto nocpuinfo; /* bail on very primitive CPU type, max fctn
> > code==0 */
> > | ^~~~~~~~~
> > WKFThreads.C:429:9: note: crosses initialization of ???float q2???
> > 429 | float q2 = ((float *) &qqqq)[0];
> > | ^~
> > WKFThreads.C:428:9: note: crosses initialization of ???float q1???
> > 428 | float q1 = ((float *) &qq)[0];
> > | ^~
> > WKFThreads.C:427:10: note: crosses initialization of ???__m512 qqqq???
> > 427 | __m512 qqqq = _mm512_set1_ps(3.141f);
> > | ^~~~
> > WKFThreads.C:426:10: note: crosses initialization of ???__m256 qq???
> > 426 | __m256 qq = _mm256_set1_ps(3.14159f);
> >
> > Any ideas?
> > Haochuan Chen
>
>
> --
> NIH Center for Macromolecular Modeling and Bioinformatics
> Beckman Institute for Advanced Science and Technology
> University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
> http://www.ks.uiuc.edu/~johns/ Phone: 217-244-3349
> http://www.ks.uiuc.edu/Research/vmd/
>