[Pw_forum] new user problem running Si
Stefano de Gironcoli
degironc at sissa.it
Tue Jun 17 09:48:48 CEST 2008
have you tried to make a scalar installation first, in order to verify
whether the problem is the compiler or the parallel configuration ?
stefano
beaudet at uiuc.edu wrote:
> Nick,
>
> Sorry it has taken a while to get back to you. After I posted I had a meeting, and several other things. I tried recompiling several different ways and while I get through the compile SEEMINGLY OK the code crashes at various points - usually at the very beginning.
>
> I've got:
> Quantum Espresso 4.0
> Intel compilers version 10.1.011 and mkl version 10.0.1.014
> BLAS and LAPACK are up to date on my Umbuntu distribution
>
> I suspect it has to do with the parallel environment more than the particular compiler - but I could be wrong.
>
> The simplest thing I've tried is using intel compilers. I used the following configure command:
>
> ./configure CXX=icpc CC=icc F90=ifort F77=ifort MPIF90=ifort
>
> see attachment configintel
>
> When I run an example I get:
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> libc.so.6 00007F49D8CD6980 Unknown Unknown Unknown
> libc.so.6 00007F49D8CD7481 Unknown Unknown Unknown
> libmpich.so.1.0 00007F49D94C75BF Unknown Unknown Unknown
> libmpich.so.1.0 00007F49D94D40E2 Unknown Unknown Unknown
> libmpich.so.1.0 00007F49D94D4259 Unknown Unknown Unknown
> libmpich.so.1.0 00007F49D94A3DC8 Unknown Unknown Unknown
> libmpich.so.1.0 00007F49D9494A43 Unknown Unknown Unknown
> libmpich.so.1.0 00007F49D94B86C9 Unknown Unknown Unknown
> libmpich.so.1.0 00007F49D94B7FE4 Unknown Unknown Unknown
> pw.x 000000000048F539 Unknown Unknown Unknown
> pw.x 00000000005D02FD Unknown Unknown Unknown
> pw.x 000000000040BE64 Unknown Unknown Unknown
> pw.x 000000000040BDE2 Unknown Unknown Unknown
> libc.so.6 00007F49D8C7A1C4 Unknown Unknown Unknown
> pw.x 000000000040BD29 Unknown Unknown Unknown
>
> It doesn't matter if I just execute ./pw.x or "mpirun -n 4 ./pw.x". It crashes immediately with or without redirected input.
>
> In the post to the forum pw.x ran for a little bit and then crashed (this is the best so far). In that case the following configure was used:
>
> ./configure CXX=mpic++ CC=mpicc F90=mpif90 F77=mpif77 MPIF90=mpif90
>
> see attachment configmpi
>
> It crashes serial or parallel (i.e. with or without "mpirun -n 4").
>
> Also, I tried gfortran but it basically went like intel where the crash was immediate.
>
> Thanks for any help,
>
> Todd Beaudet
>
> PS. Are you married now? My wife and I are expecting our second son around Aug. 15! I hope all is well.
>
>
> ---- Original message ----
>
>> Date: Fri, 13 Jun 2008 15:53:37 -0400
>> From: "Nichols A. Romero" <naromero at gmail.com>
>> Subject: Re: [Pw_forum] new user problem running Si
>> To: "PWSCF Forum" <pw_forum at pwscf.org>
>>
>> Todd,
>>
>> You should tells us the following information.
>> 1. compiler
>> 2. math library
>> 3. serial or parallel run
>> 4. PWscf version
>>
>> On Fri, Jun 13, 2008 at 3:35 PM, <beaudet at uiuc.edu>
>> wrote:
>>
>> experienced PWscf users,
>>
>> I have compiled the code. When I run the Si
>> example the code crashes after the second
>> iteration...
>>
>> iteration # 2 ecut= 18.00 Ry beta=0.70
>> CG style diagonalization
>> ethr = 7.69E-04, avg # of iterations = 3.0
>> p0_3521: p4_error: interrupt SIGSEGV: 11
>>
>> when I backtrace using a debugger I get the
>> following:
>>
>> (gdb) backtrace
>> #0 0x000000000050ed55 in __scf__mix_type_axpy ()
>> #1 0x00000000004e2770 in mix_rho_ ()
>> #2 0x00000000004cae58 in electrons_ ()
>> #3 0x000000000040f39c in MAIN__ ()
>>
>> I suspect a problem with the environment when I
>> compiled the code. I'm using Intel Core2 Quad CPU
>> Q6600 and Ubuntu 8.04 - the Hardy Heron. Below is
>> the input file I was using. Does anyone have a
>> idea on how I might proceed? I can provide more
>> information if necessary.
>>
>> &control
>> calculation = 'scf'
>> restart_mode='from_scratch',
>> prefix='silicon',
>> tstress = .true.
>> tprnfor = .true.
>> pseudo_dir =
>> '/home/beaudet/espresso/espresso-4.0/pseudo/',
>> outdir='/tmp/'
>> /
>> &system
>> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
>> ecutwfc =18.0,
>> /
>> &electrons
>> diagonalization='cg'
>> mixing_mode = 'plain'
>> mixing_beta = 0.7
>> conv_thr = 1.0d-8
>> /
>> ATOMIC_SPECIES
>> Si 28.086 Si.vbc.UPF
>> ATOMIC_POSITIONS
>> Si 0.00 0.00 0.00
>> Si 0.25 0.25 0.25
>> K_POINTS
>> 10
>> 0.1250000 0.1250000 0.1250000 1.00
>> 0.1250000 0.1250000 0.3750000 3.00
>> 0.1250000 0.1250000 0.6250000 3.00
>> 0.1250000 0.1250000 0.8750000 3.00
>> 0.1250000 0.3750000 0.3750000 3.00
>> 0.1250000 0.3750000 0.6250000 6.00
>> 0.1250000 0.3750000 0.8750000 6.00
>> 0.1250000 0.6250000 0.6250000 3.00
>> 0.3750000 0.3750000 0.3750000 1.00
>> 0.3750000 0.3750000 0.6250000 3.00
>>
>> Thanks,
>>
>> Todd Beaudet
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>> --
>> Nichols A. Romero, Ph.D.
>> DoD User Productivity Enhancement and Technology
>> Transfer (PET) Group
>> High Performance Technologies, Inc.
>> Reston, VA
>> 443-567-8328 (C)
>> 410-278-2692 (O)
>> ________________
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>> ------------------------------------------------------------------------
>>
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