<HTML><BODY><br><p>Good afternoon to all! <br><br>I did a great job on compilation of the "portable" Gromacs-2016 version on the Win64 platform without cygwin with OpenCL support and AVX_256/AVX2_256 expansions. The project is builded on VS-2015. By small changes in CMakeLists, I managed to achieve that both the "embedded" tests, and regressiontests, are executed after assembly immediately from VS IDE. It was tested on Windows7/ Windows10 with IntelCore i3, i5, i7 processors and video cards from Nvidia and AMD. So far it was not succeeded to win - against the video card from Intel - Intel OpenCL compiler preprocessor is left unfinished, does not recognize directive "-I" and have buggy concatention (##) implementation. <br>It was necessary to realize a primitive preprocessor, became successful, but all the same calculations (tests and regressiontests) are wrong as it was already metioned here (https://bugs.freedesktop.org/show_bug.cgi? id=94265#add_comment).<br><br>If it is interesting to community, I am ready to report about some necessary changes in progect and to provide the main CMake-file. <br><br>There are several questions to developers.<br><br>1. The nbnxn_ocl_kernel_nvidia.clh, nbnxn_ocl_kernel_nowarp.clh and nbnxn_ocl_kernel_amd.clh files, if to compare their with kdiff, differ only in comments and lack of unroll pragma for Nvidia. Why not to unite them in one? Where the promised optimization?<br><br>2. Why in the Gromacs'a code so many paths to files are embedded up? To start tests without development environment on other computer it is necessary to copy practically all project.<br><br>3. A question "on science". When performing an example of <a href="http://www.bevanlab.biochem.vt.edu/Pa">http://www.bevanlab.biochem.vt.edu/Pa</a>ges/Personal/justin/gmx-tutorials/lysozyme/01_pdb2gmx.html, pdb2gmx for the aminoacid residue HIS ("HIZE-branch" on stdout ), unlike all others residue, gives a nonintegral charge 0.883, inexplicable with round-off errors. <br>Whether there is no program mistake here?</p><br>Sincerely,<br>Boris Timofeev</BODY></HTML>