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Hi, from your problem below I see that you are using limkl_avx in
your linking.<br>
If you use gfortran + mkl can you check that you have in your
make.sys the following<br>
<br>
BLAS_LIB = -Wl,--no-as-needed -L${MKLROOT}/lib/intel64 -lmkl_gf_lp64
-lmkl_core -lmkl_sequential -lpthread -lm<br>
<br>
If this still don't work you might try to use internal blas and
lapack as Paolo suggested.<br>
<br>
HTH.<br>
<br>
Nicola<br>
<br>
<br>
<div class="moz-cite-prefix">On 28/10/15 10:36, Paolo Giannozzi
wrote:<br>
</div>
<blockquote
cite="mid:CAPMgbCsXpJMLFFgNVW5YXPNadA=5mJBsZd-MyyogWnfi6m_-WQ@mail.gmail.com"
type="cite">
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<div dir="ltr">
<div>Please see here:<br>
<a moz-do-not-send="true"
href="http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.2">http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.2</a><br>
</div>
<div>Since zdotc is the function that segfaults, this (from the
user guide) could be relevant:<br>
</div>
<a moz-do-not-send="true" name="SECTION00037630000000000000"><br>
2.7.6.3 Linux PCs with gfortran</a><br>
<p>
"There is a known incompatibility problem between the calling
convention for Fortran functions that return complex values:
there is the
convention used by g77/f2c, where in practice the compiler
converts such functions to subroutines with a further
parameter for the return value; gfortran instead produces a
normal function returning a complex value.
If your system libraries were compiled using g77 (which may
happen for
system-provided libraries in not-too-recent Linux
distributions),
and you instead use gfortran to compile Q<small>UANTUM </small>ESPRESSO,
your code
may crash or produce random results. This typically happens
during calls to <tt>zdotc</tt>, which is one the most
commonly used
complex-returning functions of BLAS+LAPACK.
</p>
<p>
For further details see for instance this link:
<br>
<tt><a moz-do-not-send="true"
href="http://www.macresearch.org/lapackblas-fortran-106#comment-17071">http://www.macresearch.org/lapackblas-fortran-106#comment-17071</a></tt>
<br>
or read the man page of gfortran under the flag <tt>-ff2c</tt>.
</p>
<p>
If your code crashes during a call to <tt>zdotc</tt>,
try to recompile Q<small>UANTUM </small>ESPRESSO using the
internal BLAS and LAPACK
routines (using the <tt>-with-internal-blas</tt> and <tt>-with-internal-lapack</tt>
parameters of the configure script)
to see if the problem disappears; or, add the <tt>-ff2c</tt>
flag"
(info by Giovanni Pizzi, Jan. 2013).
</p>
<p>
Note that a similar problem with complex functions exists with
MKL libraries
as well: if you compile with gfortran, link <tt>-lmkl_gf_lp64</tt>,
not <tt>-lmkl_intel_lp64</tt>, and the like for other
architectures.
Since v.5.1, you may use the following workaround:
add preprocessing option <tt>-Dzdotc=zdotc_wrapper</tt> to <tt>DFLAGS</tt>.
</p>
<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Tue, Oct 27, 2015 at 10:27 PM,
Pulkit Garg <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:pgarg8@asu.edu" target="_blank">pgarg8@asu.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div>[sparky-32:92490] *** Process received signal ***<br>
[sparky-32:92490] Signal: Segmentation fault (11)<br>
[sparky-32:92490] Signal code: (128)<br>
[sparky-32:92490] Failing at address: (nil)<br>
[sparky-32:92490] [ 0]
/lib/x86_64-linux-gnu/libpthread.so.0(+0xfcb0)
[0x2ac8b2aa7cb0]<br>
[sparky-32:92490] [ 1]
/opt/intel/composer_xe_2013.3.163/mkl/lib/intel64/libmkl_avx.so(mkl_blas_avx_zdotc+0xe0)
[0x2ac8c4de7da0]<br>
[sparky-32:92490] [ 2]
/opt/intel/composer_xe_2013.3.163/mkl/lib/intel64/libmkl_gf_lp64.so(zdotc_gf+0x2e)
[0x2ac8b007a56e]<br>
[sparky-32:92490] [ 3]
/opt/intel/composer_xe_2013.3.163/mkl/lib/intel64/libmkl_gf_lp64.so(zdotc+0x26)
[0x2ac8b007a87e]<br>
[sparky-32:92490] *** End of error message ***<br>
--------------------------------------------------------------------------<br>
mpirun noticed that process rank 12 with PID 92490 on
node sparky-32 exited on signal 11 (Segmentation fault).<br>
<br>
</div>
<div>I am able to run QE for my structure with 4 atoms and
also when my structure has 50 atoms. But when I run QE
for bigger structure (108 atoms) I am getting the above
error. People have posted similar errors but I am not
sure what to do to fix this.<span class="HOEnZb"><font
color="#888888"><br>
<br>
</font></span></div>
<span class="HOEnZb"><font color="#888888">Pulkit Garg</font></span></div>
<br>
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</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
<div class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr"><span><span><font color="#888888">Paolo
Giannozzi, Dept.
Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine,
Italy<br>
Phone <a moz-do-not-send="true"
href="tel:%2B39-0432-558216"
value="+390432558216" target="_blank">+39-0432-558216</a>,
fax <a moz-do-not-send="true"
href="tel:%2B39-0432-558222"
value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div>
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<pre class="moz-signature" cols="72">--
Nicola Varini, PhD
Scientific IT and Application Support (SCITAS)
Theory and simulation of materials (THEOS)
CE 0 813 (Bātiment CE)
Station 1
CH-1015 Lausanne
+41 21 69 31332
<a class="moz-txt-link-freetext" href="http://scitas.epfl.ch">http://scitas.epfl.ch</a>
Nicola Varini</pre>
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