From: candy deck (candy76_at_hotmail.co.uk)
Date: Thu Aug 30 2012 - 07:59:41 CDT
Dear NAMD user.
I'm trying to install NAMD 2.8 and patching PLUMED1.3
Here is what I've done :
tar xzf NAMD_2.8_Source.tar.gz
cd NAMD_2.8_Source
tar xf charm-6.3.2.tar
cd charm-6.3.2
Build and test the Charm++/Converse library (network version):
./build charm++ net-linux-x86_64 --no-build-shared --with-production
cd net-linux-x86_64/tests/charm++/megatest
make pgm
./charmrun ++local +p4 ./pgm (also try running on multiple nodes)
cd ../../../../..
Download and install TCL and FFTW libraries:
wget http://www.ks.uiuc.edu/Research/namd/libraries/fftw-linux-x86_64.tar.gz
tar xzf fftw-linux-x86_64.tar.gz
mv linux-x86_64 fftw
wget http://www.ks.uiuc.edu/Research/namd/libraries/old_2010/tcl-linux-x86_64.tar.gz
tar xzf tcl-linux-x86_64.tar.gz
mv linux-x86_64 tcl
Set up build directory and compile:
network version: ./config Linux-x86_64-g++ --charm-arch net-linux-x86_64
apply the patch: ./plumedpatch_namd_2.8.sh -patch
cd Linux-x86_64-g++
make
And here, things like :
src/ComputeMgr.C:83:21: fatal error: metadyn.h: No such file or directory
compilation terminated
are showing up...
However, metadyn.h exists...
if I do ls -l , I obtain :
lrwxrwxrwx 1 candy candy 36 2012-08-30 13:55 metadyn.h -> ../plumed-1.3/common_files/metadyn.h
Can someone help ??
Thanks a lot
Candy
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