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

From: 张驭洲 (
Date: Fri Feb 21 2020 - 03:55:25 CST

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?


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