From: Kosar Khajeh (khajeh.k.2005_at_gmail.com)
Date: Tue Jun 11 2019 - 07:45:38 CDT
Hello dear NAMD users
<https://www.blogger.com/profile/14211677522016926915>
I am going to to compile NAMD source code on linux system.
I have tried the 2.13 and 2.12 source code versions on Ubuntu 18.
Also, I tried the version 2.12 of the NAMD source code on another
ubuntu system (version 14). Unfortunately, at both cases I faced to the
same error!
I followed below steps in coimpiling NAMD based on the "note" file in
source code;
1 sudo apt-get update --fix-missing
2 sudo apt-get install g++
3 sudo apt-get install csh
4 compiling procedure based on the note file;
Unpack NAMD and matching Charm++ source code:
tar xzf NAMD_2.12_Source.tar.gz
cd NAMD_2.12_Source
tar xf charm-6.7.1.tar
Build and test the Charm++/Converse library (single-node multicore version):
cd charm-6.7.1
./build charm++ multicore-linux64 --with-production
cd multicore-linux64/tests/charm++/megatest
make pgm
./pgm +p4 (multicore does not support multiple nodes)
cd ../../../../..
Build and test the Charm++/Converse library (ethernet version):
cd charm-6.7.1
./build charm++ netlrts-linux-x86_64 --with-production
cd netlrts-linux-x86_64/tests/charm++/megatest
make pgm
./charmrun ++local +p4 ./pgm (forks processes on local node)
cd ../../../../..
Build and test the Charm++/Converse library (InfiniBand version):
cd charm-6.7.1
./build charm++ verbs-linux-x86_64 --with-production
cd verbs-linux-x86_64/tests/charm++/megatest
make pgm
./charmrun ++mpiexec +p4 ./pgm (uses mpiexec to launch processes)
cd ../../../../..
Build and test the Charm++/Converse library (MPI version):
cd charm-6.7.1
env MPICXX=mpicxx ./build charm++ mpi-linux-x86_64 --with-production
cd mpi-linux-x86_64/tests/charm++/megatest
make pgm
mpiexec -n 4 ./pgm (run as any other MPI program on your cluster)
cd ../../../../..
Download and install TCL and FFTW libraries:
(cd to NAMD_2.12_Source if you're not already there)
wget
http://www.ks.uiuc.edu/Research/namd/libraries/fftw-linux-x86_64.tar.gz
<http://www.google.com/url?q=http%3A%2F%2Fwww.ks.uiuc.edu%2FResearch%2Fnamd%2Flibraries%2Ffftw-linux-x86_64.tar.gz&sa=D&sntz=1&usg=AFQjCNFaru_SaZRoFc9n_la_IQaSPu16fw>
tar xzf fftw-linux-x86_64.tar.gz
mv linux-x86_64 fftw
wget
http://www.ks.uiuc.edu/Research/namd/libraries/tcl8.5.9-linux-x86_64.tar.gz
<http://www.google.com/url?q=http%3A%2F%2Fwww.ks.uiuc.edu%2FResearch%2Fnamd%2Flibraries%2Ftcl8.5.9-linux-x86_64.tar.gz&sa=D&sntz=1&usg=AFQjCNH9gfpAyvnXJCrDebhw_Xy7t3Udig>
wget
http://www.ks.uiuc.edu/Research/namd/libraries/tcl8.5.9-linux-x86_64-threaded.tar.gz
<http://www.google.com/url?q=http%3A%2F%2Fwww.ks.uiuc.edu%2FResearch%2Fnamd%2Flibraries%2Ftcl8.5.9-linux-x86_64-threaded.tar.gz&sa=D&sntz=1&usg=AFQjCNHx2ucShtuBhqbJOTw-rdfBYXyjuw>
tar xzf tcl8.5.9-linux-x86_64.tar.gz
tar xzf tcl8.5.9-linux-x86_64-threaded.tar.gz
mv tcl8.5.9-linux-x86_64 tcl
mv tcl8.5.9-linux-x86_64-threaded tcl-threaded
Optionally edit various configuration files:
(not needed if charm-6.7.1, fftw, and tcl are in NAMD_2.12_Source)
vi Make.charm (set CHARMBASE to full path to charm)
vi arch/Linux-x86_64.fftw (fix library name and path to files)
vi arch/Linux-x86_64.tcl (fix library version and path to TCL files)
Set up build directory and compile:
multicore version: ./config Linux-x86_64-g++ --charm-arch
multicore-linux64
ethernet version: ./config Linux-x86_64-g++ --charm-arch
netlrts-linux-x86_64
InfiniBand version: ./config Linux-x86_64-g++ --charm-arch
verbs-linux-x86_64
MPI version: ./config Linux-x86_64-g++ --charm-arch mpi-linux-x86_64
cd Linux-x86_64-g++
make (or gmake -j4, which should run faster)
when I tried to do "infiniband version", I build "charm" successfully
and at this item
./charmrun ++mpiexec +p4 ./pgm
I got below error;
IBVERBS version of charmrun
error attaching to node '127.0.01'
socket closed before recv.
After googling this error I tied to do;
# sudo apt-get update
# sudo apt-get install libibverbs-dev
However it did not work...
I decided to ignore this error and continue...
at final stage (doing "make") I got a big error
-lmoduleRefineLB -lmoduleHybridLB -lmoduleNeighborLB -lckmain -lck
-lmemory-default -lthreads-default -lconv-cplus-y -lconv-core -ltmgr
-lconv-util -lconv-partition -lmemory-default -lthreads-default
-lldb-rand -lconv-ldb -lpthread -lckqt -ldl -ltcl8.5 -ldl -lpthread
-lsrfftw -lsfftw -lm -lmoduleNeighborLB -lmoduleHybridLB
-lmoduleRefineLB -lmoduleGreedyLB -lmoduleCkMulticast -lmoduleCkLoop
-lmoduleGreedyRefineLB -lmoduleNDMeshStreamer -lmodulecompletion -lm
returned error code 1
charmc exiting...
rm -f moduleinit25210.C moduleinit25210.o
Makefile:474: recipe for target 'namd2' failed
make: *** [namd2] Error 1
I recieved below comment from a NAMD user in NAMD forum;
`.bss' can not be used when making a PIE object; recompile with -fPIC
I tried to add "-fPIC" to make file and recompile, however it did not
work!!!
I do not know what is the exact problem? how can I solve it?
I am really confused.
Any help is appreciated.
I am waiting to receive your comment as soon as possible.
Best regards
Kosar
-- Kosar Khajeh ================================= PhD Student Faculty of Mechanical Engineering University of Tabriz, Tabriz, Iran
This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:11 CST