Search found 355 matches
- Mon Feb 11, 2019 8:59 pm
- Forum: Configuring and compiling ABINIT
- Topic: m_drivexc.F90:1972: internal compiler error: Segmentation f [SOLVED]
- Replies: 5
- Views: 5065
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 ...
- Thu Feb 07, 2019 2:43 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configuration problems with Abinit 8.10.2 [SOLVED]
- Replies: 9
- Views: 7754
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...
- Wed Feb 06, 2019 12:11 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configuration problems with Abinit 8.10.2 [SOLVED]
- Replies: 9
- Views: 7754
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...
- Tue Feb 05, 2019 11:50 pm
- Forum: Improving ABINIT
- Topic: FallBacks or not?
- Replies: 5
- Views: 9928
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.....
- Tue Feb 05, 2019 11:36 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configuration problems with Abinit 8.10.2 [SOLVED]
- Replies: 9
- Views: 7754
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
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
- Mon Feb 04, 2019 4:13 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configuration problems with Abinit 8.10.2 [SOLVED]
- Replies: 9
- Views: 7754
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...
- Mon Feb 04, 2019 3:59 pm
- Forum: Ground state
- Topic: Troubles with relaxation when using ABINIT 8.8.4
- Replies: 8
- Views: 5326
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....
- Thu Jan 03, 2019 10:58 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configure abinit-8.10.1 in order to read psml files [SOLVED]
- Replies: 2
- Views: 21888
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:$LD_LIBRARY_PATH
what is the result of this cmd :
LD_LIBRARY_PATH is the key !
export LD_LIBRARY_PATH=/path/where/libpsml/is/installed/lib:$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
- Thu Dec 27, 2018 6:49 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configuration failure: C preprocessor [SOLVED]
- Replies: 1
- Views: 3164
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
PGI has some difficulties to compile ABINIT
- Wed Nov 21, 2018 8:53 am
- Forum: Configuring and compiling ABINIT
- Topic: tests of ABINIT 8.8.2 with CUDA almost fails. [SOLVED]
- Replies: 2
- Views: 5021
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
we know that there are still some problems...
jmb
- Wed Nov 21, 2018 8:45 am
- Forum: Improving ABINIT
- Topic: Segmentation fault occurred in sample input (/v3/t78.in) [SOLVED]
- Replies: 3
- Views: 13247
Re: Segmentation fault occurred in sample input (/v3/t78.in) [SOLVED]
can you try without mpi and with mkl as linalg ?
jmb
jmb
- Fri Oct 19, 2018 9:25 am
- Forum: Improving ABINIT
- Topic: Possible bug in 42_libpaw/m_libpaw_mpi.F90
- Replies: 8
- Views: 14338
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...
- Thu Oct 18, 2018 3:31 pm
- Forum: Improving ABINIT
- Topic: Possible bug in 42_libpaw/m_libpaw_mpi.F90
- Replies: 8
- Views: 14338
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/...
- Wed Aug 15, 2018 11:11 am
- Forum: Link to other codes
- Topic: fully-relativistic PP generation using ATOMIC. [SOLVED]
- Replies: 8
- Views: 36585
Re: fully-relativistic PP generation using ATOMIC. [SOLVED]
fix done...
jmb
jmb
- Thu Apr 19, 2018 5:17 pm
- Forum: Ground state
- Topic: SCF cycle deteriorates during molecular dynamics
- Replies: 7
- Views: 6879
Re: SCF cycle deteriorates during molecular dynamics
Hi,
Have you already tried OpenBLAS or netlib instead of MKL?
It's probably slower...
my 5¢
Have you already tried OpenBLAS or netlib instead of MKL?
It's probably slower...
my 5¢
- Tue Mar 27, 2018 1:41 pm
- Forum: Configuring and compiling ABINIT
- Topic: ABINIT Binaries For Windows [SOLVED]
- Replies: 1
- Views: 5360
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
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
- Mon Mar 26, 2018 5:21 pm
- Forum: Configuring and compiling ABINIT
- Topic: defective inter-node parallelism with 2017 Intel compilers
- Replies: 9
- Views: 8935
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...
- Tue Dec 05, 2017 9:11 am
- Forum: Configuring and compiling ABINIT
- Topic: How to get BigDFT fallback [SOLVED]
- Replies: 2
- Views: 4144
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
- Sat Dec 02, 2017 10:20 pm
- Forum: Configuring and compiling ABINIT
- Topic: How to get BigDFT fallback [SOLVED]
- Replies: 2
- Views: 4144
Re: How to get BigDFT fallback [SOLVED]
Hi,
there is a temporary DNS problem... the resolution of forge.abinit.org failed
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
there is a temporary DNS problem... the resolution of forge.abinit.org failed
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
- Mon Sep 04, 2017 5:20 pm
- Forum: Configuring and compiling ABINIT
- Topic: Request for abinit-6.12.3 version [SOLVED]
- Replies: 7
- Views: 6812
- Sun Apr 30, 2017 9:27 pm
- Forum: Configuring and compiling ABINIT
- Topic: compiling triqs [SOLVED]
- Replies: 6
- Views: 7370
Re: compiling triqs [SOLVED]
Dear jf rivas,
Very glad you managed with openmpi !
When I have a little time, I will try your recipe...
Regards,
jmb
Very glad you managed with openmpi !
When I have a little time, I will try your recipe...
Regards,
jmb
- Mon Apr 24, 2017 10:09 pm
- Forum: Configuring and compiling ABINIT
- Topic: compiling triqs [SOLVED]
- Replies: 6
- Views: 7370
Re: compiling triqs [SOLVED]
Hi, make[3]: Entering directory '/home/rivas/Desktop/abinit-8.2.2p/src/01_triqs_ext' /opt/openmpi-1.6.3/bin/mpicxx -std=c++14 -DHAVE_CONFIG_H -I. -I../.. -I../../src/incs -I../../src/incs -I/home/rivas/Desktop/abinit-8.2.2p/fallbacks/exports/include -g -O2 -mtune=native -march=native -std=c++14 -MT ...
- Thu Apr 20, 2017 8:47 pm
- Forum: Configuring and compiling ABINIT
- Topic: Request for abinit-6.12.3 version [SOLVED]
- Replies: 7
- Views: 6812
- Tue Apr 04, 2017 7:40 pm
- Forum: Configuring and compiling ABINIT
- Topic: Request for abinit-6.12.3 version [SOLVED]
- Replies: 7
- Views: 6812
- Sat Feb 18, 2017 3:31 pm
- Forum: Configuring and compiling ABINIT
- Topic: libblas.so.3 [SOLVED]
- Replies: 3
- Views: 4286
Re: libblas.so.3 [SOLVED]
need infos ! please...
can you post the output of these cmds :
How did you choose the algebraic library ?
did you use :
can you post the output of these cmds :
Code: Select all
uname -ar
dpkg -l| grep blas
echo $LD_LIBRARY_PATH
How did you choose the algebraic library ?
did you use :
Code: Select all
--with-linalg-flavor="netlib"
--with-linalg-libs="-L/PATH/OF/NETLIB/LIBRARY -llapack -lblas"