<div dir="ltr">I will see what I can do about the Intel compilers. I've had a question about this, supposedly the intel compilers are the fastest [<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13021.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13021.html</a>], but how much faster are they than the others? I expect this to vary from case to case but on average, how much faster are they?<div><br></div><div>My objective is not to do simulations with mpi in the computer that I'm trying to install but to figure out how to install wien2k with mpi and then give some guidelines to the IT technician. I spent two weeks telling them that the simulations were not running because the packages were not compiled and in the end everything was poorly installed.</div><div><br></div><div>Thank you for your help.</div><div><br></div><div>Best regards,</div><div>Rui Costa.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On 4 April 2018 at 04:48, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p><font face="Times New Roman">Some comments:</font></p>
<p><font face="Times New Roman">I haven't seen many mailing list
posts about using a gfortran-based mpi. That is probably because
the clusters used for mpi are likely systems that cost something
like $100k to $1 millon. Those systems usually seem to be running
Intel MPI. So companies, computing centers, and universities
for example likely have no problem paying say $1,499 for Cluster
Edition for C/C++ and Fortran [
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/academic-pricing" target="_blank">https://software.intel.com/en-<wbr>us/articles/academic-pricing</a> ].</font></p>
<p><font face="Times New Roman">How much I get paid to help you: $0</font></p>
<p><font face="Times New Roman">How much the IT Support Technician at
your organization likely gets paid to help you: average pay of
about $52k per year according to glassdoor [
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://www.glassdoor.com/Salaries/it-support-technician-salary-SRCH_KO0,21.htm" target="_blank">https://www.glassdoor.com/<wbr>Salaries/it-support-<wbr>technician-salary-SRCH_KO0,21.<wbr>htm</a>
]</font></p>
<p><font face="Times New Roman">Meaning, please try asking your
clusters IT department or helpdesk first for help with this if
you have one.<br>
</font></p>
<p><font face="Times New Roman">I assume your using at least a
GB-network cluster [
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13632.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg13632.html</a>
,
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09334.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg09334.html</a>
] as mpi is usually useless with a single multi-core personal
computer [
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05470.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg05470.html</a>
,
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07371.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg07371.html</a>
].</font></p>
<p><font face="Times New Roman">If you plan to use Bandstructure in
w2web of WIEN2k 17.1, a "At line 75 of file modules_tmp_.F (unit
= 5, file = 'ubuntu.in1c')" error can occur with gfortran when
the "x lapw1 -band" button is clicked, so you may want to apply
<a href="http://band.pl" target="_blank">band.pl</a> and <a href="http://scf.pl" target="_blank">scf.pl</a> [
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16069.html</a>
] or band.patch and scf.patch [
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1" target="_blank">https://github.com/gsabo/<wbr>WIEN2k-Patches/tree/master/17.<wbr>1</a> ].
There are some other patches that might also be helpful for
gfortran [ </font><font face="Times New Roman"><font face="Times New Roman"><a class="m_-2009321700627465176moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg17175.html</a></font>
]. However, I currently don't have files (SRC_symmetry and
x_lapw) to fix the gfortran error with "x dstart" if you use the
init_lapw command, but you could probably get them from Prof.
Blaha or make the changes yourself following the instructions
given before [
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16674.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16674.html</a>
]. <br>
</font></p>
<p><font face="Times New Roman"> </font>Yes, it usually better to
have only one MPI implementation and one BLAS library. However,
it should not be a problem as long as you can keep them from
mixing and conflicting with each other. As I recall, all mpi is
somewhat equal [
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09557.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg09557.html</a>
], though openmpi might be easy to compile [
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07343.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg07343.html</a>
].<br>
</p>
<p>The libfftw3 and libfftw3_mpi of FFTW 3.x.x [
<a class="m_-2009321700627465176moz-txt-link-freetext" href="http://www.fftw.org/download.html" target="_blank">http://www.fftw.org/download.<wbr>html</a> ] are what you need to use. The
liblfftw3xf and libfftw3xf_gnu (or libfftw3x_cdft.a) files if I
recall correctly would be located or generated in the interfaces
directory of an Intel ifort/mkl installation [
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07333.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg07333.html</a>
]. The mkl interface to fftw3xf I think still does not work with
mpi (only for serial compilation) [
<a class="m_-2009321700627465176moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06959.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg06959.html</a>
].<br>
</p>
Sorry, I currently don't have answers to your other questions, but I
think you are headed in the right direction.<div><div class="h5"><br>
<br>
<div class="m_-2009321700627465176moz-cite-prefix">On 4/3/2018 2:02 PM, Rui Costa wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear wien2k users,
<div><br>
</div>
<div>I'm trying to install wien2k_17.1 with mpi, fftw and elpa
using the GNU compilers. I must say that I'm not an expert in
linking and compiling the packages, so probably some things
will be wrong.</div>
<div><br>
</div>
<div>I'm using Ubuntu 16.04 LTS and have installed:</div>
<div>- BLAS: OpenBlas-0.2.20 which is in /opt/OpenBLAS and the
libblas3 (shared version) and libblas-dev (static version) of
netlib using synaptic package manager which is in /usr/lib;</div>
<div>- LAPACK: liblapack3 (shared version) and libpalack-dev
(static version) of netlib <span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">using</span>
synaptic package manager which is in /usr/lib;</span></div>
<div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">-
BLACS: libblacs-mpi-dev and libblacs-openmpi1 <span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">of
netlib </span><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255);float:none;display:inline"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">using</span>
synaptic package manager which is in /usr/lib</span></span></div>
<div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255);float:none;display:inline">-
ScaLAPACK: libscalapack-mpi-dev where I don't find the
shared or static libraries, i.e., the
libscalapack-mpi-dev.a or <span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">libscalapack-mpi-dev.so
files</span>, </span></span>and libscalapack-openmpi1
using synaptic package manager which is in /usr/lib;</div>
<div>- MPI: mpich-3.2.1 and it is installed in /usr/local/bin, <span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">/usr/local/</span>lib
and <span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">/usr/local/</span>include
and since I installed the openmpi version of BLACS and
ScaLAPACK, I also have Openmpi and the binary files are at
/usr/bin;</div>
<div>- FFTW: fftw-3.3.7 and I installed this one from source
files with the option ./configure --enable-mpi, and installed
it in <span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">/usr/local/lib/
and</span> /usr/lib/x86_64-linux-gnu;</div>
<div>- ELPA: libelpa-dev and libelpa3 and installed these using
the synaptic manager again.</div>
<div><br>
</div>
<div><br>
</div>
<div>Questions:</div>
<div>1) I'm concerned that having two MPI implementations and
two BLAS libraries might cause things to be compiled
incorrectly. My idea was to install wien2k with MPICH since it
seems to be the recommended one because there is almost no
reference to OpenMPI, but on the other hand, the ScaLAPACK and
BLACS libraries that I have use OpenMPI and I have tried
installing these packages from source with MPICH but don't
know how. Do you have any recommendation on which libraries
and MPI to use?</div>
<div><br>
</div>
<div>2) In section 11.1.1 of the userguide it says:</div>
<div><br>
</div>
<div>"in case you do not have icc installed, but use GNU-C (gcc)
you must:</div>
<div>– edit makefile, and remove -D_GNU from the line “ CC=gcc
-D GNU” (to remove additional from the object names)</div>
<div>– make libintel64 compiler=gnu"</div>
<div><br>
</div>
<div>which makefile is this? None of the Makefiles in SRC_lapw0,
1 and 2 have that -D_GNU flag. It also says to add, in my
case, -DFFTW3 to FOPT and -lfftw3xf and -lfftw3xf_gnu to
R_LIBS in the Makefiles of lapw0 and lapw2, but I don't have
any library named liblfftw3xf or libfftw3xf_gnu, are these
supposed to be libfftw3 or libfftw3_mpi that I do have?</div>
<div><br>
</div>
<div>3) In the configuration of the parallel options I gave the
locations of the directories, I had to edit the variables
ELPA_OPT and ELPA_LIBS in the Makefile of SRC_lapw1 because
they were not pointing to the correct directories, but in the
RP_LIBS it warns that since I'm using gfortran, I might need
additional libraries (-lredist -ltools -lfblacs -lblacs
-lmpi), but I don't have the first three libraries and have
tried searching them but I can't find them. What libraries are
these? Do they have different names?</div>
<div><br>
</div>
<div><br>
</div>
<div>I'm sorry for the long post.</div>
<div><br>
</div>
<div>Best regards,</div>
<div>Rui Costa.</div>
</div>
</blockquote>
</div></div></div>
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<br></blockquote></div><br></div>