Re: [Wien] Installation with MPI and GNU compilers

f the authors are > > accepting patches anyway... > > > > Best regards > > Pavel > > > > > Ciao > > > Gerhard > > > > > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > > > "I think the problem, to be quite hon

Re: [Wien] Installation with MPI and GNU compilers

Changing "#if defined (INTEL_VML)" to "#if defined (INTEL_VML_HAMILT)" in SRC_lapw1/hamilt.F really improved Hamilt but seems like DIAG is a little slower. In my pc (Intel(R) Core(TM) i7-2630QM CPU @ 2.00GHz, 4 cores, 8 Gb RAM) the benchmark tests went from: Simulation Total (CPU/Wall)

Re: [Wien] Installation with MPI and GNU compilers

I did the benchmark test with the -DINTEL_VML_HAMILT, but since my email was too big it was waiting for confirmation, so I'll divide it: I added the print statement to the inilpw.f file and I get the same results, i.e., it prints only: iunit = 4 iunit = 5 iunit = 6 Even when I run the

Re: [Wien] Installation with MPI and GNU compilers

at> > Datum: 2. 5. 2018 16:08:06 > Předmět: AW: [Wien] Installation with MPI and GNU compilers > > Dear Pavel, > maybe it's better to ask Laurence, seems he was writing the VML things. > > I didn't look into the code within the last years, what I found on a fast >

Re: [Wien] Installation with MPI and GNU compilers

-- Původní e-mail -- Od: Fecher, Gerhard <fec...@uni-mainz.de> Komu: Pavel Ondračka <pavel.ondra...@email.cz>, wien@zeus.theochem.tuwien. ac.at <wien@zeus.theochem.tuwien.ac.at> Datum: 2. 5. 2018 16:08:06 Předmět: AW: [Wien] Installation with MPI and GNU com

Re: [Wien] Installation with MPI and GNU compilers

> 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________ > Von: Pavel Ondračka [pavel.ondra...@email.cz] > Gesendet: Mittwoch, 2. Mai 2018 12:05 > An: Fecher, Gerhard > Betreff: Re: [Wien] Install

Re: [Wien] Installation with MPI and GNU compilers

y Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Pavel Ondračka [pavel.ondra...@email.cz] Gesendet: Mittwoch, 2. Mai 2018 12:05 An: Fecher, Gerhard Betreff: Re: [Wien] Installation with M

Re: [Wien] Installation with MPI and GNU compilers

[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Pavel Ondračka [pavel.ondra...@email.cz] Gesendet: Mittwoch, 2. Mai 2018 10:30 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Installation with MPI and GNU compilers Rui Costa píše v Po 30. 04. 2018 v 22:24 +0100: > I have the

Re: [Wien] Installation with MPI and GNU compilers

users <w...@zeus.theochem.tuwien.ac > > .at> > > Datum: 30. 4. 2018 19:39:44 > > Předmět: Re: [Wien] Installation with MPI and GNU compilers > > > > > I was able to install wien2k with gfortran+MKL. Apparently the > > > MKL libraries are free [https://software.

Re: [Wien] Installation with MPI and GNU compilers

Using: 64 bit Ubuntu 16.04.4 LTS WIEN2k 17.1 (with the siteconfig, libxc, and gfortran patches [ https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ]) username@computername:~$ gfortran --version GNU Fortran (Ubuntu 5.4.0-6ubuntu1~16.04.9) 5.4.0 20160609 In SRC_lapw1/inilpw.f, I added a

Re: [Wien] Installation with MPI and GNU compilers

d: Rui Costa <ruicosta@gmail.com> > Komu: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> > Datum: 30. 4. 2018 19:39:44 > Předmět: Re: [Wien] Installation with MPI and GNU compilers > > I was able to install wien2k with gfortran+MKL. Apparently the MKL >

Re: [Wien] Installation with MPI and GNU compilers

-- Původní e-mail -- Od: Rui Costa <ruicosta@gmail.com> Komu: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Datum: 30. 4. 2018 19:39:44 Předmět: Re: [Wien] Installation with MPI and GNU compilers " I was able to install wien2k with gfortra

Re: [Wien] Installation with MPI and GNU compilers

I was able to install wien2k with gfortran+MKL. Apparently the MKL libraries are free [https://software.intel.com/en-us/performance-libraries] but not the compilers. While doing the benchmark tests we noticed that during the Hamilt there was a huge difference between this and an ifort+MKL

Re: [Wien] Installation with MPI and GNU compilers

Laurence Marks píše v St 04. 04. 2018 v 16:01 +: > I confess to being rather doubtful that gfortran+... is comparable to > ifort+... for Intel cpu, it might be for AMD. While the mkl vector > libraries are useful in a few codes such as aim, they are minor for > the main lapw[0-2]. Well, some

Re: [Wien] Installation with MPI and GNU compilers

I confess to being rather doubtful that gfortran+... is comparable to ifort+... for Intel cpu, it might be for AMD. While the mkl vector libraries are useful in a few codes such as aim, they are minor for the main lapw[0-2]. On Wed, Apr 4, 2018, 10:55 Pavel Ondračka

Re: [Wien] Installation with MPI and GNU compilers

Rui Costa píše v St 04. 04. 2018 v 14:21 +0100: > 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 > [https://www.mail- > archive.com/wien@zeus.theochem.tuwien.ac.at/msg13021.html], but how > much faster are they

Re: [Wien] Installation with MPI and GNU compilers

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 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13021.html], but how much faster are they than the others? I expect this to vary from case to case

Re: [Wien] Installation with MPI and GNU compilers

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,

[Wien] Installation with MPI and GNU compilers

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