[CP2K:4457] cp2k on SGI Altix ICE with mpt

Alin M Elena alinm... at gmail.com
Sat Jun 15 17:36:55 CEST 2013

I have managed to find more info...

this is the arch file... 

CC       = icc
CPP      =
FC       = ifort 
LD       = ifort 
AR       = ar -r
FCFLAGS  = $(DFLAGS)  -O3 -xSSE4.2 -heap-arrays  -fpp -free
FCFLAGS2 = $(DFLAGS)  -O1  -heap-arrays  -fpp -free
LDFLAGS  = $(FCFLAGS) -L{$MKLROOT}/lib/em64t
LIBS     = -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -
lmkl_blacs_sgimpt_lp64 -lmpi

OBJECTS_ARCHITECTURE = machine_intel.o

on the versions I used they may be wrong... the machine I used seems to have 
only mpt/2.01 on it.. 
the compilers version must have been 10 or 11.

I hope it helps... Also what I have run was simple molecular dynamics with 


On Friday 14 Jun 2013 16:11:22 Noam Bernstein wrote:
> Hi - is anyone running CP2K on and SGI Altix ICE with mpt, SGI's MPI?  I
> thought it was OK, but some of my QM/MM jobs are dying after a few hours
> with an error related to an assertion in MPI_SGI_release_context_bit.  The
> stack trace isn't saying anything about where in cp2k it's failing.  I know
> it's a long shot, but if anyone happens to have it running on such a
> machine, I'd be interested to know what Makefile you're using, and what
> mpi/compiler version.
>      thanks,
>      Noam

Without Questions there are no Answers!
Alin Marin ELENA
Advanced Molecular Simulation Research Laboratory
School of Physics, University College Dublin

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