MPI compile of NAMD runs on dual core machines but not quad core machines

From: Joshua D. Moore (jdmoore_at_unity.ncsu.edu)
Date: Wed Jan 31 2007 - 14:47:14 CST

Hi,

I recently compiled a 32 bit version of NAMD 2.6 on an IBM blade cluster.
Most of the machines are dual core, but two are quad core. The version I
compiled seems to run fine on the dual core machines but not on the quad
core machines.

It was compiled with intel version 71 compilers for MPI, and gnu compilers
(g++ and gcc) for the native C and C++ compilers. icc and icpc compilers
didn't seem to work (as did intel 8.1 and 9.1 compilers).

Previously I had compiled version 2.6b1 on these machines and it seems to
run fine on both the dual core and the quad core machines. I used the
same compilers for this as 2.6. The only difference I can tell is that
this time I gave explicit links to the mpich libraries.

Does anyone know why I could be having this problem? (See below for files)

The charm megatests ran fine.

Thanks.

Josh

Here is my cham conv-mach.sh for mpi-linux

CMK_CPP_CHARM='/lib/cpp -P'
CMK_CPP_C='mpicc -E'
CMK_CC='mpicc '
CMK_CXX='mpicxx '
CMK_CXXPP='mpicxx -E '
CMK_CF77='mpif77'
CMK_CF90='mpif90'
CMK_RANLIB='ranlib'
CMK_LIBS='-L/usr/local/intel/mpich-1.2.6/linux86/7.1/lib -lckqt -lfmpich
-lmpichf90 -lmpich '
CMK_LD_LIBRARY_PATH="-Wl,-rpath,$CHARMLIBSO/"
CMK_NATIVE_LIBS=''
CMK_NATIVE_CC='gcc '
CMK_NATIVE_LD='gcc '
CMK_NATIVE_CXX='g++ '
CMK_NATIVE_LDXX='g++ '
CMK_NATIVE_CC='gcc '
CMK_NATIVE_CXX='g++ '
CMK_F90LIBS='-L/usr/local/intel/mkl721/lib/32 -L/usr/absoft/lib
-L/opt/absoft/lib -lf90math -lfio -lU77 -lf77math -lmkl_lapack
-lmkl_solver '
CMK_MOD_NAME_ALLCAPS=1
CMK_MOD_EXT="mod"
CMK_F90_USE_MODDIR=1
CMK_F90_MODINC="-p"

Here are my NAMD arch files

Linux-i686-MPI.arch:

include .rootdir/arch/Linux-i686-g++.arch

CHARMARCH = mpi-linux

Linux-i686-g++.arch:

NAMD_ARCH = Linux-i686
CHARMARCH = net-linux

CXX = g++
CXXOPTS = -O3 -march=pentiumpro -ffast-math -static
CC = gcc
COPTS = -O3 -march=pentiumpro -ffast-math -static

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