[Pw_forum] Execution error on 5.1.2 version

[Paolo Giannozzi]

Either you are exceeding the maximum available memory, or there is 
something very wrong in the way you compiled the code (for instance:
hardware not compatible with libraries)

Paolo

On Mon, 2015-03-23 at 09:49 -0300, Alexander Martins wrote:
>   Hi Paolo,
> 
> 
>   I run interactively and I have got the folloeing error message:
> 
> > /../mpich-3.1.4/local/bin/mpirun -np
> 4 /Cluster/Science/espresso-5.1.2/bin/pw.x  < s8.in > s8.out
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line
> Source             
> libmkl_mc3.so      00002AAAB0A312DF  Unknown               Unknown
> Unknown
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line
> Source             
> libmkl_mc3.so      00002AAAB09F02DF  Unknown
> 
> 
>   The s8.output is:
> 
>      Program PWSCF v.5.1.2 starts on 23Mar2015 at  9:33:16
> 
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
> (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More
> details at
>      http://www.quantum-espresso.org/quote
> 
>      Parallel version (MPI), running on     4 processors
>      R & G space division:  proc/nbgrp/npool/nimage =       4
>      Waiting for input...
>      Reading input from standard input
> 
>      Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
> 
>      -------------------------------------
>      Parameters for Dispersion Correction:
>      -------------------------------------
>        atom      VdW radius       C_6
> 
>         S          3.180        193.230
> 
>      Subspace diagonalization in iterative solution of the eigenvalue
> problem:
>      a serial algorithm will be used
> 
> 
> ===================================================================================
> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
> =   PID 31568 RUNNING AT dirac
> =   EXIT CODE: 174
> =   CLEANING UP REMAINING PROCESSES
> =   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
> ===================================================================================
> 
> 
>    I google libmkl_mc3.so + segmentation fault occurred but only a few
> results are obtained, none with quantum espresso. Any sugestions?
> 
> 
>    Thanks,
> 
> 
>              Alexander.
> 
> 
> 
> 2015-03-20 11:12 GMT-03:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>:
>         On Thu, 2015-03-19 at 12:01 -0300, Alexander Martins wrote:
>         
>         > mpirun -np 24 /Cluster/Science/espresso-5.1.2/bin/pw.x  <
>         $INP >
>         > $PBS_JOBNAME.out
>         
>         do not redirect to output, or run interactively from a
>         terminal,
>         and look what comes out. You may want to verify that variable
>         $INP
>         points to something
>         
>         >   I have compiled with ifort+MKL and external mpich and
>         fftw3
>         > libraries. The make.sys is attached.
>         
>         it is exceeedingly unlikely that what you describe is a
>         problem
>         of the code.
>         
>         Paolo
>         
>         --
>          Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>          Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>          Phone +39-0432-558216, fax +39-0432-558222
>         
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>         http://pwscf.org/mailman/listinfo/pw_forum
> 
> 
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222