Search found 339 matches

by jbeuken
Sun Feb 17, 2019 4:05 pm
Forum: Configuration
Topic: installationerror
Replies: 3
Views: 613

Re: installationerror

oot@master:~# mpif90 --version GNU Fortran (Ubuntu 4.9.1-16ubuntu6) 4.9.1 Copyright (C) 2014 Free Software Foundation, Inc. pretty old env... : 4.9 no more supported ( >= gnu 5.3 ) root@master:~# mpif90 -show gfortran -I/usr/local/include -I/usr/local/include -L/usr/local/lib -lmpifort -Wl,-rpath -...
by jbeuken
Thu Feb 14, 2019 10:50 am
Forum: Platform specific questions
Topic: Installation of (parallel) Abinit in Windows 10
Replies: 1
Views: 1483

Re: Installation of (parallel) Abinit in Windows 10

Hi,

take a look at the : viewtopic.php?f=2&t=3927

another solution : use the CygWin64 env : https://cygwin.com/install.html


jmb
by jbeuken
Thu Feb 14, 2019 10:45 am
Forum: Configuration
Topic: installationerror
Replies: 3
Views: 613

Re: installationerror

Hi,

we need more infos...

which type/version of compiler ?

what is the output of theses cmd ?:

Code: Select all

mpif90 --version
mpif90 -show


jmb
by jbeuken
Tue Feb 12, 2019 11:31 pm
Forum: Configuration
Topic: Error: Type mismatch in argument [SOLVED]
Replies: 1
Views: 431

Re: Error: Type mismatch in argument [SOLVED]

Hi,

what is the version of your compiler?

Code: Select all

gcc --version
gfortran --version


we support only gcc >= 4.9

regards

jmb
by jbeuken
Tue Feb 12, 2019 11:38 am
Forum: Configuration
Topic: m_drivexc.F90:1972: internal compiler error: Segmentation f [SOLVED]
Replies: 5
Views: 979

Re: m_drivexc.F90:1972: internal compiler error: Segmentatio [SOLVED]

in ~abinit/KNOWN_PROBLEMS

Status, for the different versions of compilers that are supported (or might become soon).

GNU Fortran compiler (presently tested : v4.9, v5.3, v5.4, v6.3, v6.4, v6.5, v7.2, v7.3, v8.2)
All are mostly OK


gcc 4.4 is no more supported

jmb
by jbeuken
Mon Feb 11, 2019 9:17 pm
Forum: Testing and Documentation
Topic: FallBacks or not?
Replies: 5
Views: 889

Re: FallBacks or not?

Hi Zenith, As Eric says, it's better to let ABINIT install standard plugins.... Concerning the HDF5 problem, the build system of ABINIT does not yet support "as standard" the installation of HDF5 ( parallel or serial )... ( the installation of internal netcdf fallback does not support HDF5...
by jbeuken
Mon Feb 11, 2019 8:59 pm
Forum: Configuration
Topic: m_drivexc.F90:1972: internal compiler error: Segmentation f [SOLVED]
Replies: 5
Views: 979

Re: m_drivexc.F90:1972: internal compiler error: Segmentatio [SOLVED]

Hi, --with-linalg-libs="-llapack -lblas" this is not correct... you forgot "-L" = the path where to find the libs ... something like that : --with-linalg-libs="-L/usr/lib/ -llapack -lblas" --with-mpi-level=2 95% of the time, this is not necessary... if the installation ...
by jbeuken
Thu Feb 07, 2019 2:43 pm
Forum: Configuration
Topic: Configuration problems with Abinit 8.10.2 [SOLVED]
Replies: 9
Views: 1865

Re: Configuration problems with Abinit 8.10.2 [SOLVED]

Hi, Clearly, there is a problem with your netcdf installation... in config.log : gfortran -o conftest -g -ffree-line-length-none -I/usr/lib/netcdf/include conftest.F90 -L/usr/lib/netcdf/lib -lnetcdff -lnetcdf -L/usr/lib/gcc/x86_64-linux-gnu/8 -L/usr/lib/gcc/x86_64-linux-gnu/8/../../../x86_64-linux-g...
by jbeuken
Wed Feb 06, 2019 12:11 pm
Forum: Configuration
Topic: Configuration problems with Abinit 8.10.2 [SOLVED]
Replies: 9
Views: 1865

Re: Configuration problems with Abinit 8.10.2 [SOLVED]

ok ! PATHs seems to exist... I do not understand why the netcdf is badly detected... can you try with this config ? ( I added -lxcf90 and -latompaw ) prefix="/usr/local" with_trio_flavor="netcdf" with_netcdf_incs="-I/usr/lib/netcdf/include" with_netcdf_libs="-L/usr...
by jbeuken
Tue Feb 05, 2019 11:50 pm
Forum: Testing and Documentation
Topic: FallBacks or not?
Replies: 5
Views: 889

Re: FallBacks or not?

Hi the build system (BS) installs the fallbacks that you request if you put in you .ac file with_trio_flavor="netcdf" with_dft_flavor="atompaw+libxc+wannier90" the BS downloads, compiles and installs the fallbacks inside the abinit folder and will be used to build abinit binary.....
by jbeuken
Tue Feb 05, 2019 11:36 pm
Forum: Configuration
Topic: Configuration problems with Abinit 8.10.2 [SOLVED]
Replies: 9
Views: 1865

Re: Configuration problems with Abinit 8.10.2 [SOLVED]

well, very strange installation... Lubuntu seems very different that ubuntu

some packages seems installed in /usr/lib/PAKAGE like libxc, netcdf
others installed in /usr/lib/x86_64-linux-gnu

have you controled yours paths ?

for ex, outputs of

Code: Select all

ls -al /usr/lib/netcdf
ls -al /usr/lib/libxc
by jbeuken
Mon Feb 04, 2019 4:13 pm
Forum: Configuration
Topic: Configuration problems with Abinit 8.10.2 [SOLVED]
Replies: 9
Views: 1865

Re: Configuration problems with Abinit 8.10.2 [SOLVED]

Hi, we need more infos - what is the fortran compiler ? GNU 8.2 ? - MPI or serial ? if MPI, missing "with_mpi_prefix" if location is not standard - something missing in : with_atompaw_libs="-L/usr/local/lib" -latompaw - what are the outputs of these commands : dpkg -l | grep netc...
by jbeuken
Mon Feb 04, 2019 3:59 pm
Forum: Ground state
Topic: Troubles with relaxation when using ABINIT 8.8.4
Replies: 8
Views: 1356

Re: Troubles with relaxation when using ABINIT 8.8.4

Dear Mikhail, Here is the environment used in our testfarm to test 8.10.2 with intel 18 ( same with intel 15.x/16.x/17.x/19.x ) === Build Information === Version : 8.10.2 Build target : x86_64_linux_intel18.0 Build date : 20190117 === Compiler Suite === C compiler : intel18.0 C++ compiler : intel18....
by jbeuken
Thu Jan 03, 2019 10:58 pm
Forum: Configuration
Topic: Configure abinit-8.10.1 in order to read psml files [SOLVED]
Replies: 2
Views: 6315

Re: Configure abinit-8.10.1 in order to read psml files [SOLVED]

Hi,

LD_LIBRARY_PATH is the key !

export LD_LIBRARY_PATH=/path/where/libpsml/is/installed/lib:$LD_LIBRARY_PATH

what is the result of this cmd :

Code: Select all

ldd /root/lib/abinit-8.10.1/Gfortran/src/98_main/abinit 
by jbeuken
Thu Dec 27, 2018 6:49 pm
Forum: Configuration
Topic: Configuration failure: C preprocessor [SOLVED]
Replies: 1
Views: 552

Re: Configuration failure: C preprocessor [SOLVED]

Sorry but, there has been no more PGI support for a long time....
PGI has some difficulties to compile ABINIT :?
by jbeuken
Wed Nov 21, 2018 8:53 am
Forum: Platform specific questions
Topic: tests of ABINIT 8.8.2 with CUDA almost fails. [SOLVED]
Replies: 2
Views: 1569

Re: tests of ABINIT 8.8.2 with CUDA almost fails. [SOLVED]

sorry, but Abinit8 with CUDA 9 is not yet full supported...
we know that there are still some problems...
jmb
by jbeuken
Wed Nov 21, 2018 8:45 am
Forum: Testing and Documentation
Topic: Segmentation fault occurred in sample input (/v3/t78.in) [SOLVED]
Replies: 3
Views: 1258

Re: Segmentation fault occurred in sample input (/v3/t78.in) [SOLVED]

can you try without mpi and with mkl as linalg ?

jmb
by jbeuken
Fri Oct 19, 2018 9:25 am
Forum: Proposed code modifications
Topic: Possible bug in 42_libpaw/m_libpaw_mpi.F90
Replies: 8
Views: 3508

Re: Possible bug in 42_libpaw/m_libpaw_mpi.F90

Hello Eric, Ok... with enable_mpi="yes" enable_mpi_io="yes" with_mpi_prefix="/usr" with_trio_flavor="netcdf" with_dft_flavor="libxc" I reproduced the problem with "standard" packages of Ubuntu 18.04 ( gnu 7.3 and OpenMpi 2.1.1 ) mpif90 -sho...
by jbeuken
Thu Oct 18, 2018 3:31 pm
Forum: Proposed code modifications
Topic: Possible bug in 42_libpaw/m_libpaw_mpi.F90
Replies: 8
Views: 3508

Re: Possible bug in 42_libpaw/m_libpaw_mpi.F90

Hi, Our testfarm did not detect this bug ... I would like to understand... I have a bot under CentOS 7.5 (Silver 4110) with gcc 8.1 / OpenMPI 3.0.1 and MPICH 3.2 The compilation finishes without problems and the tests are correct. Furthermore, mpif90 -show gfortran -I/usr/local/openmpi-3.0.1_gcc8.1/...
by jbeuken
Thu Apr 19, 2018 5:17 pm
Forum: Ground state
Topic: SCF cycle deteriorates during molecular dynamics
Replies: 7
Views: 3293

Re: SCF cycle deteriorates during molecular dynamics

Hi,

Have you already tried OpenBLAS or netlib instead of MKL?
It's probably slower...

my 5¢
by jbeuken
Tue Mar 27, 2018 1:41 pm
Forum: Platform specific questions
Topic: ABINIT Binaries For Windows [SOLVED]
Replies: 1
Views: 2403

Re: ABINIT Binaries For Windows [SOLVED]

hi,

here is a link for an old version that runs natively under Windows 7 (cross-compiled under cygwin + MPI Windows) :

https://www.abinit.org/sites/default/fi ... gnu4.7.zip

You can also install Cygwin-64 and use the linux recipe to compile Abinit...

Regards

jmb
by jbeuken
Mon Mar 26, 2018 5:21 pm
Forum: Configuration
Topic: defective inter-node parallelism with 2017 Intel compilers
Replies: 9
Views: 4825

Re: defective inter-node parallelism with 2017 Intel compile

Hi, I successfully run on a cluster with 1, 2, 4 and 8 nodes ( 16 cores each ) with version 8.4.2, 8.5.0 and 8.7.3 the version of intel compiler is clusterstudio 2017.3.191 this is my ac file : # clusterstudio ifort 17 # Fortran compiler # ================ FC="mpiifort" CC="mpiicc&quo...
by jbeuken
Tue Dec 05, 2017 9:11 am
Forum: Configuration
Topic: How to get BigDFT fallback [SOLVED]
Replies: 2
Views: 1938

Re: How to get BigDFT fallback [SOLVED]

DNS problem resolved

# host forge.abinit.org
forge.abinit.org is an alias for forges.pcpm.ucl.ac.be.
forges.pcpm.ucl.ac.be has address 130.104.231.62
by jbeuken
Sat Dec 02, 2017 10:20 pm
Forum: Configuration
Topic: How to get BigDFT fallback [SOLVED]
Replies: 2
Views: 1938

Re: How to get BigDFT fallback [SOLVED]

Hi,

there is a temporary DNS problem... the resolution of forge.abinit.org failed :oops:

hence, you can use the URL above to download the correct version of BigDFT for 8.6 :

http://forges.pcpm.ucl.ac.be/fallbacks/bigdft-1.7.1.25.tar.gz

sorry