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
Your best bet would be to build the latest development snapshot of NAMD,
which should be relatively stable at this point.
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
> #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?
-- 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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