From: Dong Luo (us917_at_yahoo.com)
Date: Wed Mar 02 2011 - 21:42:57 CST
Hi,
I'm trying to use colvars in NAMD2.7 for distance restraints. There is no
precompiled version for BluegeneL in the download section. I downloaded the
source code and compiled following the instructions on this link:
http://bluegene.bnl.gov/comp/buildnamd.html
However, the simulation (no matter with colvars or not) using this namd2 2.7
version always hang after Startup phase 5 as shown in the log:
"
Info: REMOVING COM VELOCITY 0.0209799 0.0192793 0.000362722
Info: LARGEST PATCH (156) HAS 345 ATOMS
Info: Startup phase 3 took 0.246489 s, 17.3047 MB of memory in use
Info: PME using 40 and 32 processors for FFT and reciprocal sum.
Info: PME GRID LOCATIONS: 7 15 23 27 31 39 47 55 59 63 ...
Info: PME TRANS LOCATIONS: 3 11 19 29 35 43 51 61 67 75 ...
Info: Startup phase 4 took 0.00254185 s, 17.3047 MB of memory in use
Info: Startup phase 5 took 0.0261579 s, 17.3047 MB of memory in use
LDB: Central LB being created...
"
namd2 2.6 version can run normally, but lacks the colvars function I assume.
Any directions?
Thank you.
Dong
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