Thank you for the feedback.
Indeed, I have installed prior to the parallel studio the openmpi library,
but then I compiled FFTW3 with intelmpi I guess since I entred :
export CC="icc -m64"
export MPICC="mpiicc -m64"
export F77="ifort -mcmodel=large"
./configure --prefix=/usr/local/fftw
That error message looks like it might be from Open MPI:
https://github.com/open-mpi/ompi/issues/3380
Meaning, if you intended to compile with intelmpi, it looks like you may
have something compiled incorrectly with Open MPI instead of with
intelmpi. Did you use the right blacs library in
Dear all,
Thank you for the replies.
I installed intel parallel studio 2017, which contains a fortran compiler,
MKL, Scalapack, blacs, intelmpi, then I configured FFTW3 so that F77
compiler is ifort and enabled mpi. After that i compiled the wien2k
programs with no error in sight, so far so
Many, many points:
1) mpi and k-point parallel are different. For mpi you need software, e.g.
openmpi or the Intel impi and you need to include this in the
configuration. You will need to learn some Linux/computing basics and/or
get help from someone local. It is not really appropriate to ask
Mr Gavin Abo,
Unfortunately, I do not have access to supercomputer nor to a cluster. I
will have to stick with my PC for a while. I thought that MPI was for
running jobs on multiple (actual) machines, but since I can run lapw1 in
multiple cores in my Single PC (edit .machine file), I guess I
Yes, you can run mpi on your single PC. If I remember correctly, lapw1
(and maybe also lapw2) is usually slower than lapw0 , so you will want
to run them in parallel.
However, several PC on a GB-network might run calculations faster than
your single PC as was mentioned before [
Thank you for your reply.
I tried the conversions between struct and cif files, but the structures
remains the same. 336 atomes!
I don't have MPI installed because I never had to use it, will it allow for
example to run lapw0 on multiple cores in my single PC ?
Faithfully,
On Thu, Nov 2,
This is going to be tough! For the start, I would check the structure. Do
"x struct2cif" then cif2struct case.cif. I am sure there is more symmetry
than P1.
Next, you need mpi. Without it, give up.
On Nov 2, 2017 12:50 PM, "Chouaib AHMANI FERDI" <
ahmaniferdichou...@gmail.com> wrote:
> Thank
Thank you very much for your response,
I have tried to reduce size of the supercell and ended with 336 atoms. I
have done what you said and accepted the symmetry proposed by sgroup (it
was 1_P1, I don't know if it is any different from P) now the
initialization phase is done successfully, but it
Obviously something is very wrong, so you should not move forward until you
have worked out what and obtained a reasonable starting density.
Probably something is wrong with how you setup the cell (case.struct), and
going for 0.5% doping is probably too bold. (Unless you have considerable
Greetings wien2k users,
I was hoping someone would help me with this issue.
I was trying to run a doped structure by substituting 0.5 % of Fe atoms
with Rare Earth elements, which led me to construct a cell with 200 Fe
atoms to allow me to substitute 1 Fe atom with a rare earth element, the
11 matches
Mail list logo
