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<pre style="white-space:pre-wrap">Dear all,</pre>
<pre style="white-space:pre-wrap">Sorry to dredge up an old(ish) problem, but under this new information I was wondering if anyone could help.</pre>
<pre style="white-space:pre-wrap">As previously reported I am using QE v6.3 pw.x with the Intel compiler suite 16.3 on a linux cluster with a bank of Intel Xeon processors, and am getting strange seemingly unreproducible errors.</pre>
<pre style="white-space:pre-wrap">If I run the code outside of the bsub batch queue system (I assume this is equivalent to keeping the running blade fixed) with 7 or less processors, I can avoid some of the crashes, to the point that I can sometimes do nscf or bands calculations with pw.x successfully. </pre>
<pre style="white-space:pre-wrap">What I have been unable to resolve, is the following crash which occurs with post-processing tools such as bands.x or pw2wannier90.x</pre>
<pre style="white-space:pre-wrap"> forrtl: severe (24): end-of-file during read, unit 99, file STEM/scratch.san/ad5955/Co/./co.save/wfcup1.dat</pre>
<pre style="white-space:pre-wrap">After a bit of searching, I found the following post <a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg29686.html" class="OWAAutoLink" id="LPlnk986361" previewremoved="true">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg29686.html</a></pre>
<pre style="white-space:pre-wrap">which seems to indicate there is a problem with the same version of the compiler suite that I am using. I was wondering if the errors I am getting are consistent with this bug, or whether I have multiple problems at hand?</pre>
<pre style="white-space:pre-wrap">As further information, I have just recompiled QE with the flag --disable-parallel and attempted to run example08 within wannier90. Even in serial, I get the following error when attempting the nscf calculation</pre>
<pre style="white-space:pre-wrap"><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine cdiaghg (13):</div><div> eigenvectors failed to converge</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div>so would one expect there to be an error in the mkl libraries as well? (as I said above, 'sometimes' I can run nscf and bands calculations successfully, and I am unsure what the cause is here) </pre>
<pre style="white-space:pre-wrap">Here is an excerpt from the configure script when parallel was disabled in case this indicates any glaring errors</pre>
<pre style="white-space:pre-wrap"><div>checking build system type... x86_64-pc-linux-gnu</div><div>checking ARCH... x86_64</div><div>checking setting AR... ... ar</div><div>checking setting ARFLAGS... ... ruv</div><div>checking whether the Fortran compiler works... yes</div><div>checking for Fortran compiler default output file name... a.out</div><div>checking for suffix of executables... </div><div>checking whether we are cross compiling... no</div><div>checking for suffix of object files... o</div><div>checking whether we are using the GNU Fortran compiler... no</div><div>checking whether ifort accepts -g... yes</div><div>checking for gcc... icc</div><div>checking whether we are using the GNU C compiler... yes</div><div>checking whether icc accepts -g... yes</div><div>checking for icc option to accept ISO C89... none needed</div><div>checking whether we are using the GNU Fortran compiler... (cached) no</div><div>checking whether ifort accepts -g... (cached) yes</div><div>checking for Fortran flag to compile .f90 files... none</div><div>checking version of ifort... ifort 16</div><div>setting F90... ifort</div><div>setting MPIF90... ifort</div><div>checking whether we are using the GNU C compiler... (cached) yes</div><div>checking whether icc accepts -g... (cached) yes</div><div>checking for icc option to accept ISO C89... (cached) none needed</div><div>setting CC... icc</div><div>setting CFLAGS... -O3</div><div>checking whether we are using the GNU Fortran 77 compiler... no</div><div>checking whether ifort accepts -g... yes</div><div>setting F77... ifort</div><div>using F90... ifort</div><div>setting FFLAGS... -O2 -assume byterecl -g -traceback</div><div>setting F90FLAGS... $(FFLAGS) -nomodule</div><div>setting FFLAGS_NOOPT... -O0 -assume byterecl -g -traceback</div><div>setting FFLAGS_NOMAIN... -nofor_main</div><div>setting CPP... cpp</div><div>setting CPPFLAGS... -P -traditional</div><div>setting LD... ifort</div><div>setting LDFLAGS...</div><div>checking whether make sets $(MAKE)... yes</div><div>checking whether Fortran files must be preprocessed... no</div><div>checking for library containing dgemm... -lmkl_intel_lp64</div><div>setting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_sequential -lmkl_core</div><div>checking for library containing dspev... none required</div><div>checking how to run the C preprocessor... icc -E</div><div>checking for grep that handles long lines and -e... /usr/bin/grep</div><div>checking for egrep... /usr/bin/grep -E</div><div>checking for ANSI C header files... yes</div><div>checking for sys/types.h... yes</div><div>checking for sys/stat.h... yes</div><div>checking for stdlib.h... yes</div><div>checking for string.h... yes</div><div>checking for memory.h... yes</div><div>checking for strings.h... yes</div><div>checking for inttypes.h... yes</div><div>checking for stdint.h... yes</div><div>checking for unistd.h... yes</div><div>checking FFT... checking for DftiComputeForward in -lmkl_intel_lp64... yes</div><div>checking for /opt/intel/Compiler/*/*/mkl/include/mkl_dfti.f90... no</div><div>checking for /opt/intel/mkl/*/include/mkl_dfti.f90... no</div><div>checking for /opt/intel/mkl*/include/mkl_dfti.f90... no</div><div>checking for /STEM/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/include/mkl_dfti.f90... yes</div><div><br></div><div>checking MASS... </div><div>checking ELPA... </div><div>checking for ranlib... ranlib</div><div>checking for wget... wget -O</div><div>setting WGET... wget -O</div><div>setting DFLAGS... -D__DFTI</div><div>setting IFLAGS... -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I$(TOPDIR)/S3DE/iotk/include/ -I/STEM/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/include</div><div>configure: creating ./config.status</div><div>config.status: creating install/make_lapack.inc</div><div>config.status: creating include/configure.h</div><div>config.status: creating make.inc</div><div>config.status: creating configure.msg</div><div>config.status: creating install/make_wannier90.inc</div><div>config.status: creating include/c_defs.h</div><div>--------------------------------------------------------------------</div><div>ESPRESSO can take advantage of several optimized numerical libraries</div><div>(essl, fftw, mkl...). This configure script attempts to find them,</div><div>but may fail if they have been installed in non-standard locations.</div><div>If a required library is not found, the local copy will be compiled.</div><div><br></div><div>The following libraries have been found:</div><div> BLAS_LIBS= -lmkl_intel_lp64 -lmkl_sequential -lmkl_core</div><div> LAPACK_LIBS=</div><div> FFT_LIBS=</div><div><br></div>Many thanks in advance,</pre>
<pre style="white-space:pre-wrap">Alex Durie</pre>
<pre style="white-space:pre-wrap">PhD student</pre>
<pre style="white-space:pre-wrap">Open University</pre>
<pre style="white-space:pre-wrap">United Kingdom</pre>
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