[Pw_forum] Want test crash

[mashaojie163]

Thank you for your reponse.
I excute ./run.sh all . and the other calculations  terminated normally until the band.x excute.
Another question: I can not compile want successfully with intel compiler. So I compiled it with PGI compiler. I have compiled  PWSCF with intel compiler successfully!

 my  make.sys file  as following 


 make.sys.  Generated from make.sys.in by configure.

# -----------------------------
# compilation rules

.SUFFIXES :
.SUFFIXES : .o .c .f .f90

.f90.o:
 $(CPP) $(CPPFLAGS) $< -o $*.F90 
 $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o

.f.o:
 $(F77) $(FFLAGS) -c $<

.c.o:
 $(CC) $(CFLAGS) -c $<

# -----------------------------
# compiler definitions


CC             = pgcc
CFLAGS         = -fast $(DFLAGS) $(IFLAGS)
CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
F90            = pgf90
MPIF90         = /share/data/software/pgif/linux86-64/6.0/bin/mpif90
F90FLAGS       = $(FFLAGS) $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
F77            = pgf77
FFLAGS         = -fast -r8
FFLAGS_NOOPT   = -O0
LD             = /share/data/software/pgif/linux86-64/6.0/bin/mpif90
LDFLAGS        =  -Bstatic
AR             = ar
ARFLAGS        = ruv
RANLIB         = ranlib

# -----------------------------
# libraries

BLAS_LIBS      = -lacml 
LAPACK_LIBS    = -lacml 
FFT_LIBS       = 
MPI_LIBS       = 
MASS_LIBS      = 
INTERNAL_LIBS  = 

# -----------------------------
# application-specific settings

# See include/defs.h.README for a list of precompilation options
# (possible arguments to -D or -U) and their meaning
DFLAGS         =  -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA
FDFLAGS        = $(DFLAGS)
IFLAGS         = -I../include -I../include
MODFLAGS       = -I. -I../iotk -I../libs -I../wannier -I../transport

LIBOBJS        = ../libs/libwant.a ../iotk/libiotk.a ../ctools/libctools.a

# LIBS must contain the location of all needed external libraries
LIBS           = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS)
----- Original Message ----- 
From: "Andrea Ferretti" <ferretti.andrea at unimore.it>
To: "PWSCF forum list" <pw_forum at pwscf.org>
Sent: Monday, July 02, 2007 5:57 PM
Subject: Re: [Pw_forum] Want test crash


> 
> Dear Mashao,
> 
> it seems the espresso datafile cannot be read by WanT, some reasons might 
> be:
> -  the file ~test01/SCRATCH/silicon.save/datafile.xml is 
>   corrupted or empty
> -  some portability issue due to the compiler/architecture combination 
>   occurred (even if I think this is somehow unlike since espresso is 
>   working)
> 
> could you please post the make.sys file (from the WanT home directory) as 
> well as a description of your machine ??
> 
> by the way:
> 
> 1) did you run 
>  ./run.sh bands
>  ?
>  this would not run the whole test but only a specific 
>  calculation (bands interpolation using wannier functions);
>  instead, use 
>  ./run.sh dft       (to run espresso calculations)
>  ./run.sh want      (to compute the remaining part of the test)
> 
> 2) WanT-2.1-RC1 is a "release compliant" version of the code (i.e. a 
>   pre-release): consider to update it to the stable version WanT-2.1
>   (to be released in few days) 
> 
> 
> hope it helps
> 
> andrea
> 
> 
>> Dear Sir:
>>           I am a newbie for pwscf and want. I have compiled the parallel  version 
>>           of PWSCF(espresso-3.2) and WANT(want-2.1-RC1). I excute the 
>>           tests of PWSCF and everything is OK! However, when I excute 
>>           the tests of WANT,  the error appeared .
>>           when I excute test01 for run.sh bands, the bands.x crashed and 
>>           the error in bands.out as following. 
>>   
>> DFT-data fmt automaticaly detected: qexml
>> 
>>  *** from PE    :     0
>>  *** in routine : lattice_read_ext
>>  *** error msg. : reading lattice
>>  *** error code :     1
>>  *** aborting ***
>> 
> 
> 
> --
> Andrea Ferretti
> National Research Center S3, CNR-INFM  ( http://s3.infm.it )
> Dip. Fisica, Univ. di Modena e Reggio E. (Italy)
> Tel: +39 059 2055301;  Fax: +39 059 374794;  Skype: andrea_ferretti
> URL: http://www.nanoscience.unimo.it
> 
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
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