<div dir="ltr">Dear Prof. Blaha <br><br> we have configured a multi-core Authentic AMD
processor(48 CPUs), with a CentOS 6.4 installed on it and we are going
to use it as an standalone machine and not in a cluster nor on a
networked parallel machines. we have used to use wien2k installed on
Core i7 cpus without any problem not in compiling nor on running it.<br><br>
surprisingly on this powerful multi-core machine when we try running
the SCF cycle for any structure, although we have set the environment
variable OMP_NUM_THREADS to 48 there is less LAPW1 threads created on
the system and more importantly it will go through an unkown infinite
loop on the first cycle even we have waited for a whole week and the
LAPW1 on the first cycle did not end.<br><br> As a blind try to
understand where the bug is, we set OMP_NUM_THREADS to 1 and change
nothing else the complete SCF cycle took 2 hours and we didn't have any
problem.<br><br> The softwares installed are:<br><br> WIEN2k 13.1, ACML 5.3 ( we have tried with OpenBLAS v0.2.8-0 too) , GCC 4.9.0,<br><br> the compiler options that have been used for compiling WIEN2k is as bellow:<br>
<br> Current settings:<br> O Compiler options: -ffree-form -ffree-line-length-none -m64 -mfma4 -mavx2 -fopenmp -w<br> L Linker Flags: $(FOPT) -L/opt/acml5.3.1/gfortran64_<div dir="ltr">
fma4_mp/lib<br> P Preprocessor flags '-DParallel'<br> R R_LIB (LAPACK+BLAS): -lacml_mp<br><br>I would appreciate if you can help me on finding and solving the problem.<br>
<br>kindly regards<div class=""><div id=":1of" class="" tabindex="0"><img class="" src="https://mail.google.com/mail/images/cleardot.gif"></div></div></div></div>