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TinkerTools / tinker9

Tinker9: Next Generation of Tinker with GPU Support
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Some very simple documentation requests #219

Open markyoder opened 1 year ago

markyoder commented 1 year ago

Hi - Can I request/recommend some very simple modifications to the installation documentation?

Namely, what compilers should be what? For example, I understand that the environment variable CC is interpreted by cmake as the c-compiler, but it is not clear to me whether that should be set to the gnu compiler, or the nvhpc compiler. Should this look something like, CC=gcc or CC=nvc

Also, I understand that there are many c++ standards, but how specifically should -DSTD= be defined? -DSTD=11, -DSTD=c++11, ???

Turns out I can find this by sifting through the "successful builds," but a short, basic explanation in the "install" section of how to make certain specifications would be extremely helpful.

Thanks in advance for any clarity you can provide!

zhi-wang commented 1 year ago

No problem. I'll further clarify the documentation later.

markyoder commented 1 year ago

Very much appreciate it! And when I get it working, I'll share my Spack environment. Thanks!

mark

Mark Yoder, PhD 805 451 8750 www.linkedin.com/in/Mark-R-Yoder-PhD http://www.linkedin.com/in/Mark-R-Yoder-PhD

"If you bore me, you lose your soul (to me)..." ~belly

On Tue, Mar 21, 2023 at 11:51 AM Zhi Wang @.***> wrote:

No problem. I'll further clarify the documentation later.

— Reply to this email directly, view it on GitHub https://github.com/TinkerTools/tinker9/issues/219#issuecomment-1478422770, or unsubscribe https://github.com/notifications/unsubscribe-auth/AB2DC4YM7ZGHJXV5N2JMBWLW5H2D7ANCNFSM6AAAAAAWC26WI4 . You are receiving this because you authored the thread.Message ID: @.***>

zhi-wang commented 1 year ago

Your questions are answered in the relevant paragraphs in the updated documentation. https://github.com/TinkerTools/tinker9/blob/master/doc/manual/m/install/buildwithcmake.rst

And if you really want to use c++14, you can try cmake ... -DSTD=14 or std=14 cmake ... as documented in the "Configure Tinker9" section. I agree they look like commands such as clang++ -c -std=c++14 ..., but please note that -DSTD=/std= is the hook I added in the CMake scripts for Tinker9, and is passed to CMake. We do not directly handle Makefile. Setting syntax standards for CUDA and OpenACC compilers may be different for different compilers.