[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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