Some comments:
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 [
https://software.intel.com/en-us/articles/academic-pricing ].
How much I get paid to help you: $0
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 [
https://www.glassdoor.com/Salaries/it-support-technician-salary-SRCH_KO0,21.htm
]
Meaning, please try asking your clusters IT department or helpdesk first
for help with this if you have one.
I assume your using at least a GB-network cluster [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13632.html
,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09334.html
] as mpi is usually useless with a single multi-core personal computer [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05470.html
,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07371.html
].
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 band.pl and scf.pl [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html
] or band.patch and scf.patch [
https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ]. There are
some other patches that might also be helpful for gfortran [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html
]. 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 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16674.html
].
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 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09557.html
], though openmpi might be easy to compile [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07343.html
].
The libfftw3 and libfftw3_mpi of FFTW 3.x.x [
http://www.fftw.org/download.html ] 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 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07333.html
]. The mkl interface to fftw3xf I think still does not work with mpi
(only for serial compilation) [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06959.html
].
Sorry, I currently don't have answers to your other questions, but I
think you are headed in the right direction.
On 4/3/2018 2:02 PM, Rui Costa wrote:
Dear wien2k users,
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.
I'm using Ubuntu 16.04 LTS and have installed:
- 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;
- LAPACK: liblapack3 (shared version) and libpalack-dev (static
version) of netlib using synaptic package manager which is in /usr/lib;
- BLACS: libblacs-mpi-dev and libblacs-openmpi1 of netlib using
synaptic package manager which is in /usr/lib
- ScaLAPACK: libscalapack-mpi-dev where I don't find the shared or
static libraries, i.e., the libscalapack-mpi-dev.a or
libscalapack-mpi-dev.so files, and libscalapack-openmpi1
using synaptic package manager which is in /usr/lib;
- MPI: mpich-3.2.1 and it is installed in /usr/local/bin,
/usr/local/lib and /usr/local/include and since I installed the
openmpi version of BLACS and ScaLAPACK, I also have Openmpi and the
binary files are at /usr/bin;
- FFTW: fftw-3.3.7 and I installed this one from source files with the
option ./configure --enable-mpi, and installed it in /usr/local/lib/
and /usr/lib/x86_64-linux-gnu;
- ELPA: libelpa-dev and libelpa3 and installed these using the
synaptic manager again.
Questions:
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?
2) In section 11.1.1 of the userguide it says:
"in case you do not have icc installed, but use GNU-C (gcc) you must:
– edit makefile, and remove -D_GNU from the line “ CC=gcc -D GNU” (to
remove additional from the object names)
– make libintel64 compiler=gnu"
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?
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?
I'm sorry for the long post.
Best regards,
Rui Costa.
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