Re: Re: Can NAMD 2.13 be build on Charm++ with UCX backend?

From: 张驭洲 (
Date: Sat Feb 22 2020 - 03:15:26 CST

Hello Giacomo,

Thank you very much for your reply! I tried the latest development snapshot of NAMD and it works well!



发件人:"Giacomo Fiorin" <>
发送时间:2020-02-21 20:30:26 (星期五)
收件人: "NAMD list" <>, "张驭洲" <>
主题: Re: namd-l: Can NAMD 2.13 be build on Charm++ with UCX backend?

Hello Zhang, that header belongs to a code path that NAMD is not using any more:

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 <> 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?


Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Research collaborator, National Institutes of Health, Bethesda, MD

This archive was generated by hypermail 2.1.6 : Fri Dec 31 2021 - 23:17:08 CST