<div> </div><div>That's true I agree. If the k-point parallel version does not need mpi, then it's OpenMP I suppose (please correct me if it's not). But I really don't want to run OpenMP because it will mess my other applications up. </div>
<div> </div><div>I am building it on a small server of 2 Opteron 12-core cpus. It's just a dual-cpu system, not a cluster. I am not sure if I can gain enough speed-up by using 24 cores. Anyway if I want a little k-point parallel, can I choice to use mpi? or there is no such choice at all? </div>
<div> </div><div>Thank you very much. <br></div><div>Long</div><div><br> </div><div class="gmail_quote">On Fri, Feb 22, 2013 at 3:07 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid" class="gmail_quote">I keep saying this all the time:<br>
<br>
The mpi-parallel version needs special hardware !<br>
<br>
It is not of much use on a single quadcore-cpu.<br>
A cluster needs a fast network like infiniband.<br>
<br>
Only then the installation of the mpi-version make sense.<br>
<br>
We have a k-point parallel version, which does not need mpi, but is perfect for a small cluster with a common NFS filesystem.<br>
<br>
<br>
Am 22.02.2013 06:20, schrieb Long Zhang:<br>
<blockquote style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid" class="gmail_quote"><div><div class="h5">
<br>
Hello,<br>
<br>
I am trying to install the current version 12.1 on Ubuntu 12.04<br>
(64-bit). I met some problem related to mpi, can someone please give me<br>
some hint? Thanks in advance.<br>
<br>
The situation is like this, on a freshly installed Ubuntu 12.04 64bit, I<br>
installed current version Intel Fortran Composer XE 2013.2.146, and<br>
installed MPICH2 and FFTW3 via Ubuntu Software Center.<br>
<br>
Before run the siteconfig_lapw, I checked<br>
which ifort<br>
/opt/intel/composer_xe_2013.2.<u></u>146/bin/intel64/ifort<br>
which mpif90<br>
/usr/bin/mpif90<br>
<br>
and did the following 3 lines in the terminal<br>
source /opt/intel/composer_xe_2013.2.<u></u>146/bin/compilervars.sh intel64<br>
export<br>
LD_LIBRARY_PATH=$LD_LIBRARY_<u></u>PATH:/opt/intel/composer_xe_<u></u>2013.2.146/mkl/lib/intel64<br>
export MKLROOT=/opt/intel/composer_<u></u>xe_2013.2.146/mkl/<br>
<br>
Then I run the siteconfig_lapw, and selected system as "ifort12+mkl"<br>
(the first one), selected compilers as "ifort" and "cc", selected<br>
"finegrained parallel" and "mpif90", and got error message like this:<br>
<br>
------------------------------<u></u>----------------- cut1<br>
------------------------------<u></u>-----------------<br>
Compile time errors (if any) were:<br>
SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_hf/compile.msg:make: *** [rp] Error 2<br>
SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_hf/compile.msg:make: *** [cp] Error 2<br>
SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_lapw0/compile.msg:make: *** [para] Error 2<br>
SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_lapw1/compile.msg:make: *** [rp] Error 2<br>
SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_lapw1/compile.msg:make: *** [cp] Error 2<br>
SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_lapw2/compile.msg:make: *** [rp] Error 2<br>
SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_lapw2/compile.msg:make: *** [cp] Error 2<br>
------------------------------<u></u>----------------- cut1<br>
------------------------------<u></u>-----------------<br>
<br>
I looked into SRC_lapw1/compile.msg, and the detailed error is:<br>
<br>
------------------------------<u></u>----------------- cut2<br>
------------------------------<u></u>-----------------<br>
mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3<br>
-traceback -DParallel -c modules_tmp_.F<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
The Open MPI wrapper compiler was unable to find the specified compiler<br>
gfortran in your PATH.<br>
<br>
Note that this compiler was either specified at configure time or in<br>
one of several possible environment variables.<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
make[1]: *** [modules.o] Error 1<br>
make[1]: Leaving directory `/home/lzhang200/wien2k/SRC_<u></u>lapw1'<br>
make: *** [rp] Error 2<br>
------------------------------<u></u>----------------- cut2<br>
------------------------------<u></u>-----------------<br>
<br>
It seems OpenMPI was invoked and it looked for gfortran. I don't have<br>
gfortran installed at all, but I found I have openmpi installed. I then<br>
used Ubuntu Software Center to search openmpi and uninstalled related<br>
packages. I restarted the system and repeated the siteconfig_lapw.<br>
However I still get error message, not same but similar, it still looks<br></div></div>
for gfortran, for examplethe SRC_lapw1/compile.msg shows:<div class="im"><br>
<br>
------------------------------<u></u>----------------- cut3<br>
------------------------------<u></u>-----------------<br>
mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3<br>
-traceback -DParallel -c modules_tmp_.F<br>
/usr/bin/mpif90: line 370: gfortran: command not found<br>
make[1]: *** [modules.o] Error 127<br>
make[1]: Leaving directory `/home/lzhang200/wien2k/SRC_<u></u>lapw1'<br>
make: *** [rp] Error 2<br>
------------------------------<u></u>----------------- cut3<br>
------------------------------<u></u>-----------------<br>
<br>
I did not specify to use gfortran anywhere in the setupof<br>
siteconfig_lapw, I don't see why mpif90 keeps looking for it. How can I<br>
fix this problem? Thanks a lot.<br>
<br>
Regards,<br>
Long Zhang<br>
<br>
<br></div><div class="im">
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
<br>
</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
<a href="tel:%2B43-1-5880115671" target="_blank" value="+4315880115671">+43-1-5880115671</a></font></span><div class="HOEnZb"><div class="h5"><br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
</div></div></blockquote></div><br>