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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