From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Fri Feb 21 2020 - 06:30:26 CST
Hello Zhang, that header belongs to a code path that NAMD is not using any
more:
https://charm.cs.illinois.edu/gerrit/c/namd/+/4826
Your best bet would be to build the latest development snapshot of NAMD,
which should be relatively stable at this point.
Giacomo
On Fri, Feb 21, 2020 at 5:20 AM 张驭洲 <zhangyuzhou15_at_mails.ucas.edu.cn> wrote:
> Hello all,
>
> I want to know if NAMD 2.13 can be built on Charm++ with UCX backend. The
> version of the charm++ that is included in the NAMD 2.13 source code
> package is 6.8.2, which cannot be built on UCX. I downloaded charm++ 6.10.0
> and built it on UCX successfully. However, when I built NAMD 2.13 on the
> charm++ 6.10.0 with ucx backend, a fatal error occurred:
>
> g++ -m64 -std=c++0x -O3
> -I.rootdir/charm/ucx-linux-x86_64-ompipmix-smp/include -DCMK_OPTIMIZE=1
> -Isrc -Iinc -Iplugins/include -Icolvars/src -DSTATIC_PLUGIN
> -I.rootdir/tcl-threaded/include -DNAMD_TCL -I.rootdir/fftw/include
> -DNAMD_FFTW -DNAMD_VERSION=\"2.13\"
> -DNAMD_PLATFORM=\"Linux-x86_64-smp\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY
> -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DBONDED_CUDA
> -DUSE_HOMETUPLES -DUSE_CKLOOP=1 -fexpensive-optimizations -ffast-math
> -o obj/OptPme.o -c src/OptPme.C
> In file included from src/OptPme.C:50:0:
> src/fftlib.h:5:10: fatal error: cmidirectmanytomany.h: No such file or
> directory
> #include <cmidirectmanytomany.h>
> ^~~~~~~~~~~~~~~~~~~~~~~
> compilation terminated.
> make: *** [Make.depends:3693：obj/OptPme.o] Error 1
>
> I serched the ucx-linux-x86_64-ompipmix-smp directory which is generated
> in the charm directory and didn't find the cmidirectmanytomany.h file. In
> the corresponding directories of charm++ 6.8.2 built on other backends,
> there do exist a cmidirectmanytomany.h file.
>
> Is it a bug or that NAMD 2.13 can only be built on charm++ 6.8.2?
>
>
> Zhang
>
>
>
>
-- Giacomo Fiorin Associate Professor of Research, Temple University, Philadelphia, PA Research collaborator, National Institutes of Health, Bethesda, MD http://goo.gl/Q3TBQU https://github.com/giacomofiorin
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