namd latest CVS version on BluegeneP

From: George Madalin Giambasu (giambasu_at_gmail.com)
Date: Thu Nov 20 2008 - 16:05:13 CST

Hi All,

has anyone tried to compile the latest (as of today) namd cvs version on
BluegeneP? Strangely, the simulations starts, goes for 10 to 20,000
steps and then stops with a stray PME grid error. The same simulation
goes OK with previous versions.

I am using charm++ 6.0, tcl8.4.19, and fftw-2.1.5 and the default
optimization flags for the compilers - as provided in namd source.

BlueGeneP-MPI-xlC.arch

NAMD_ARCH = BlueGeneP
CHARMARCH = mpi-bluegenep-xlc

BGP_INC = -I/bgsys/drivers/ppcfloor/comm/include

CXX = bgxlC -qstaticinline -DNO_SOCKET -DDUMMY_VMDSOCK -DNOHOSTNAME
-DNO_CHDIR -DNO_STRSTREAM_H -DNO_GETPWUID $(BGP_INC) -DARCH_POWERPC
-DUSE_TOPOMAP=1

CXXOPTS = -O3 -Q -qhot -qarch=440 -qtune=440 -DFFTW_ENABLE_FLOAT
CXXNOALIASOPTS = -O3 -Q -qhot -qarch=440d -qtune=440
-qalias=noallptrs:notypeptr -DFFTW_ENABLE_FLOAT

CXXTHREADOPTS = -O3 -Q -qarch=440 -qtune=440 -DFFTW_ENABLE_FLOAT

CC = bgxlc
COPTS = -O3 -qhot

Thanks,

George

-- 
________________________________________________________________________
George Madalin Giambasu                        PhD Student
University of Minnesota                        Phone : (612) 625-6317
Department of Chemistry                        Fax   : (612) 626-7541
207 Pleasant St. SE                            e-mail:
Minneapolis, MN USA 55455-0431                 GeorgeMGiambasu_at_umn.edu
York Research Group                            giambasu_at_gmail.com
http://theory.chem.umn.edu/
________________________________________________________________________

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