From: Cesar Luis Avila (cavila_at_fbqf.unt.edu.ar)
Date: Tue Jul 04 2006 - 10:46:58 CDT
I have checked outputtimings and indeed I have negative values for some
I am now trying to recompile charmm/namd for a cluster of dual core
AMD64 connected through gigabit ethernet. I understand that the best
choice for charm++ compiling is to use net-linux-amd64 instead of
mpi-linux-amd64 for this kind of connection. Is this correct?
I would also like to know which compilers work better for this
architecture. I recall that some groups suggested to use Intel C and
Fortran compilers on AMD64, but there was also some problems with them.
So, others suggested to use gnu compilers. I currently have gcc and g77
installed on my system, although g77 seems to be useless for building
During charm autoconfigure I get the message.
checking subroutine name used by Fortran compiler... "Fortran compiler
Cesar Luis Avila wrote:
> Dear all,
> While running minimization for my system on AMD64 Dual Core, I always
> get stuck after step 199. The following is extracted from log:
> BRACKET: 1.20523e-06 0.239614 -230750 14968.7 528140
> ENERGY: 199 6081.6400 2704.6967 0.0000
> 488.2582 -183481.0235 -8652.9114 0.0000
> 0.0000 0.0000 -182859.3400 0.0000
> -182859.3400 -182859.3400 0.0000 -6250.9615
> -5563.7037 864000.0000 -6250.9615 -5563.7037
> LDB: LOAD: AVG 76.2111 MAX 85.6205 MSGS: TOTAL 84 MAXC 21 MAXP 3 None
> LDB: LOAD: AVG 76.2111 MAX 86.8742 MSGS: TOTAL 84 MAXC 21 MAXP 3 Alg7
> I wonder if it has something to do with the bug reported on the wiki
> by Jim Philips.
> Load balancer hangs on dual-core Opteron clusters, including Cray
> If so, do I have to build charmm, namd or both from sources?
> I am currently using Linux-amd64-TCP
> binaries for version 2.6b1downloaded from NAMD website.
> I did not have the same problem while running the benchmark APOA1.
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