[CPMD-list] Re: still cpmd2cube segmentation fault error occurring

Axel Kohlmeyer akohlmey at vitae.cmm.upenn.edu
Wed Dec 14 14:10:21 CET 2005 

On Wed, 14 Dec 2005, haider abbas wrote:

> Dear Axel,
>
> I have used the command
>
> haider at robin:~/cpmd2cube> ulimit -s unlimited
> haider at robin:~/cpmd2cube> cpmd2cube.x -dens DENSITY
>
> .read input file ... done
> I think you stored a density (sum^2 =  0.12582877E-03)
> .building g vectors ... done
> forrtl: severe (174): SIGSEGV, segmentation fault
> occurred
> Image              PC        Routine            Line
>     Source
> cpmd2cube.x        08055F58  Unknown
> Unknown  Unknown
> cpmd2cube.x        0805404E  Unknown
> Unknown  Unknown
> cpmd2cube.x        0805880F  Unknown
> Unknown  Unknown
> cpmd2cube.x        0806C9D8  Unknown
> Unknown  Unknown
> cpmd2cube.x        40099768  Unknown
> Unknown  Unknown
> cpmd2cube.x        08049CE1  Unknown
> Unknown  Unknown
>
> but it is still there, i am using intel_fc_80 and
> White Box Enterprise Linux release 3.0 (Liberation
> Respin 1)
> Kernel 2.4.21-15.EL on an i686
>
> now please guide me

hi,
this is difficult to tell, where this comes from.

did you by any chance generate the DENSITY file
on a different machine?

also the intel 8.0 compiler is pretty old and had
a few problems (even though it is unlikely, that this
will affect cpmd2cube), so you may consider upgrading.

could you also please post the config parts of the
makefiles for the cpmd version used to generate
the DENSITY file and the cpmd2cube version you are using.

regards,
     axel.


> Thanks
> yours sincerely
> Haider Abbas
>
>
>
> --- Axel Kohlmeyer <akohlmey at vitae.cmm.upenn.edu>
> wrote:
>
>>
>> hi,
>>
>> this is most likely not a problem of the code.
>> please try raising the stacksize using the ulimit
>> command.
>> the newer intel compilers allocate automatic arrays
>> from
>> the stack.
>>
>> axel.
>>
>>
> =======================================================================
>> Axel Kohlmeyer    e-mail: akohlmey at cmm.upenn.edu,
>> tel: ++1-215-898-1582
>>     Center for Molecular Modeling    --
>> University of Pennsylvania
>> Department of Chemistry, 231 S.34th Street,
>> Philadelphia, PA 19104-6323
>>
> =======================================================================
>> If you make something idiot-proof, the universe
>> creates a better idiot.
>>
>> On Mon, 12 Dec 2005, haider abbas wrote:
>>
>>> Dear all cpmd user,
>>>
>>> running cpmd2cube shows the following error
>>>
>>> [haider at falcon1 cpmd2cube]$ cpmd2cube.x  -rho
>>> -halfmesh ELPOT
>>>
>>> .read input file ... done
>>> I think you stored a density (sum^2 =
>> 0.77965627E-03)
>>> .building g vectors ... done
>>> forrtl: severe (174): SIGSEGV, segmentation fault
>>> occurred
>>> Image              PC        Routine
>> Line
>>>     Source
>>> cpmd2cube.x        08055F58  Unknown
>>> Unknown  Unknown
>>> cpmd2cube.x        0805404E  Unknown
>>> Unknown  Unknown
>>> cpmd2cube.x        0805880F  Unknown
>>> Unknown  Unknown
>>> cpmd2cube.x        0806C9D8  Unknown
>>> Unknown  Unknown
>>> cpmd2cube.x        00763E33  Unknown
>>> Unknown  Unknown
>>> cpmd2cube.x        08049CE1  Unknown
>>> Unknown  Unknown
>>>
>>>
>>> the makefile of cpmd2cube.x is
>>>
>>>
>>
> #-----------------------------------------------------------------------------#
>>> # Makefile for cpmd2cube.x
>>> # Configuration: Linux-PC-IFC-P4
>>> # Creation of Makefile: Nov 23 2005
>>> # on Linux robin 2.4.21-15.EL #1 Sun May 16
>> 02:45:06
>>> EDT 2004 i686 athlon i386 GNU/Linux
>>> # Author: haider
>>>
>>
> #----------------------------------------------------------------------------
>>> #
>>> SHELL = /bin/sh
>>> #
>>> #--------------- Configuration
>>> FC	= ifc
>>> FFLAGS	=  -FR -D__IFC -DFFT_DEFAULT -O -tpp7 -w90
>> -w95
>>> -pc64
>>> LFLAGS	= -O -tpp7 -w90 -w95 -pc64
>>> LIBS	=  -Vaxlib
>>> # uncomment and set only if needed
>>> #CC	= cc
>>> #CFLAGS	=
>>> #--------------- End of Configuration
>>> ##############
>>>
>>> EXE	= cpmd2cube.x
>>>
>>> OBJECTS	= \
>>>    kinds.o periodic_table.o util.o grids.o
>>> cpmd2cube.o \
>>>    main.o grid_types.o atom_types.o readwrites.o
>>> \
>>>    fftsg_lib.o fft_tools.o fftsg.o
>>>
>>> CFGDEST = .
>>> CFGMACH = Linux-PC-IFC-P4
>>> SRC=.
>>>
>>> #############################
>>>
>>> all:  $(EXE) trimcube
>>>
>>> $(EXE): $(OBJECTS)
>>> 	 $(FC) -o $(EXE) $(LFLAGS) $(OBJECTS) $(LIBS)
>>>
>>> trimcube: trimcube.o
>>> 	$(CC) $(CFLAGS) -o $@ trimcube.o
>>> #############################
>>> clean:
>>> 	rm -f *.o *.mod *.L *~
>>>
>>> # Create a new makefile with new dependencies but
>>> retain the configuration.
>>> reconfig:
>>> 	( cd $(SRC) ; ./Configure -r -m -SRC=$(SRC)
>>> -DEST=$(CFGDEST) $(CFGMACH) ; cd $(CFGDEST) )
>>>
>>> #############################
>>> atom_types.o:  $(SRC)/atom_types.F
>>> 	$(FC) -c $(FFLAGS) $(SRC)/$*.F
>>>
>>> cpmd2cube.o:   $(SRC)/cpmd2cube.F
>>> 	$(FC) -c $(FFLAGS) $(SRC)/$*.F
>>>
>>> fft_tools.o:   $(SRC)/fft_tools.F
>>> 	$(FC) -c $(FFLAGS) $(SRC)/$*.F
>>>
>>> grid_types.o:  $(SRC)/grid_types.F
>>> 	$(FC) -c $(FFLAGS) $(SRC)/$*.F
>>>
>>> grids.o:       $(SRC)/grids.F
>>> 	$(FC) -c $(FFLAGS) $(SRC)/$*.F
>>>
>>> main.o:        $(SRC)/main.F
>>> 	$(FC) -c $(FFLAGS) $(SRC)/$*.F
>>>
>>> periodic_table.o: $(SRC)/periodic_table.F
>>> 	$(FC) -c $(FFLAGS) $(SRC)/$*.F
>>>
>>> readwrites.o:  $(SRC)/readwrites.F
>>> 	$(FC) -c $(FFLAGS) $(SRC)/$*.F
>>>
>>> util.o:       $(SRC)/util.F
>>> 	$(FC) -c $(FFLAGS) $(SRC)/$*.F
>>>
>>> kinds.o:      $(SRC)/kinds.F
>>> 	$(FC) -c $(FFLAGS) $(SRC)/$*.F
>>>
>>> fftsg.o:      $(SRC)/fftsg.F
>>> 	$(FC) -c $(FFLAGS) $(SRC)/$*.F
>>>
>>> fftsg_lib.o:  $(SRC)/fftsg_lib.F
>>> 	$(FC) -c $(FFLAGS) $(SRC)/$*.F
>>>
>>> trimcube.o:	$(SRC)/trimcube.c
>>> 	$(CC) -c $(CFLAGS) $(SRC)/$*.c
>>>
>>> # Dependencies
>>> atom_types.o:  kinds.o \
>>> 		periodic_table.o
>>>
>>> cpmd2cube.o:   atom_types.o \
>>> 		fft_tools.o \
>>> 		grid_types.o \
>>> 		grids.o \
>>> 		kinds.o \
>>> 		periodic_table.o \
>>> 		readwrites.o \
>>> 		util.o
>>>
>>> fft_tools.o:   grid_types.o \
>>> 		fftsg_lib.o \
>>> 		kinds.o
>>>
>>> grid_types.o:  kinds.o
>>>
>>> grids.o:       grid_types.o \
>>> 		kinds.o \
>>> 		util.o
>>>
>>> main.o:        cpmd2cube.o
>>>
>>> periodic_table.o: kinds.o
>>>
>>> readwrites.o:  atom_types.o \
>>> 		grid_types.o \
>>> 		kinds.o
>>>
>>> util.o:       kinds.o
>>>
>>> i have also tried it on a 1GB ram pc but its
>> showing
>>> the same error
>>> could you please tell me what is wrong
>>> thanks
>>> yours sincerely
>>> Haider Abbas
>>>
>>>
>>>
>>>
>>>
>>
> __________________________________________________________
>>
> === message truncated ===
>
>
>
>
> __________________________________________________________
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