Search found 355 matches
- Mon Aug 03, 2020 10:27 am
- Forum: Configuring and compiling ABINIT
- Topic: Configure Error: Parallel version - removed option --enable-mpi [SOLVED]
- Replies: 7
- Views: 7964
Re: Configure Error: Parallel version - removed option --enable-mpi [SOLVED]
Hi, I noticed that during the minimum ( or standard ) installation of Ubuntu 19 or 20, the python cmd is not "defined". python3 is installed by default, but the link "python" to "python3" is not made . However, during configure, a python script is executed with : #!/usr/bin/env python one way to sol...
- Mon Jul 20, 2020 10:56 am
- Forum: Configuring and compiling ABINIT
- Topic: Configure Error: Parallel version - removed option --enable-mpi [SOLVED]
- Replies: 7
- Views: 7964
Re: Configure Error: Parallel version - removed option --enable-mpi [SOLVED]
Hi,
the youtube video is very old and not applicable with abinit 9..x version
As an attachment, a beta version of a document explaining
the instatllation on Ubuntu 19 but which is adapted for Ubuntu 20.
jmb
the youtube video is very old and not applicable with abinit 9..x version
As an attachment, a beta version of a document explaining
the instatllation on Ubuntu 19 but which is adapted for Ubuntu 20.
jmb
- Sat Jul 18, 2020 10:19 pm
- Forum: Configuring and compiling ABINIT
- Topic: OpenMP Support with Intel 19.1 Compiler
- Replies: 1
- Views: 2032
Re: OpenMP Support with Intel 19.1 Compiler
Hi, 1/ I am not able to build ABINIT v8.10.3 with openMP support. enable_openmp="yes" is not working. Seems like adding this to config file is causing the build system to start looking for gfortran compiler. If I switch this off then build goes forward fine. abinit 8.10.3 has never been officially t...
- Fri Jul 17, 2020 3:05 pm
- Forum: Link to other codes
- Topic: The eigenvector with band 1 has zero norm
- Replies: 5
- Views: 9942
Re: The eigenvector with band 1 has zero norm
Hi Miro, but set the parameter "pawecutdg" sorry, forgot to add pawecutdg 50 in tpaw1_1.in :? :? now ../../../src/98_main/abinit < tpaw1_1.files > log 2> err cat err no error... then, there's a problem with your abinit binary which version of MPI do you use ? can you create an ac file ( file.ac ) : ...
- Thu Jul 16, 2020 10:38 pm
- Forum: Link to other codes
- Topic: The eigenvector with band 1 has zero norm
- Replies: 5
- Views: 9942
Re: The eigenvector with band 1 has zero norm
Hi Miro, I compile abinit 8.10.3 with intel 17 >module list Currently Loaded Modulefiles: 1) intel/compiler/17.0.3 2) OpenMPI/2.0.2-intel-17.0 cd tests/tutorial/Input >cat tpaw1_1.files tpaw1_1.in tpaw1_1.out tpaw1_1i tpaw1_1o tpaw1_1tmp ../../Psps_for_tests/6c.pspnc ../../../src/98_main/abinit < tp...
- Thu Jul 09, 2020 12:51 pm
- Forum: Configuring and compiling ABINIT
- Topic: Recompiling Abinit with multicore support [SOLVED]
- Replies: 16
- Views: 16612
Re: Recompiling Abinit with multicore support [SOLVED]
with OpenMPI 4.0.3 compiled by me with GNU 8.3.1, all tests succeeded
the openmpi package is too old and/or not complete
Code: Select all
Suite failed passed succeeded skipped disabled run_etime tot_etime
paral 0 11 30 75 0 428.21 435.52
- Thu Jul 09, 2020 12:03 pm
- Forum: Configuring and compiling ABINIT
- Topic: Recompiling Abinit with multicore support [SOLVED]
- Replies: 16
- Views: 16612
Re: Recompiling Abinit with multicore support [SOLVED]
concerning the parallel tests... No YAML Error found in [paral][t77_MPI4][np=4] I also observed that some tests ( 21,22,24,26,41,51,77) crashed, all with the same error... :cry: this is caused either to the compiler version ( GNU 8.3.1 ) or a problem with OpenMPI 2.1.1 ( old ;) ) [paral][t80_MPI1][n...
- Thu Jul 09, 2020 11:54 am
- Forum: Configuring and compiling ABINIT
- Topic: Recompiling Abinit with multicore support [SOLVED]
- Replies: 16
- Views: 16612
Re: Recompiling Abinit with multicore support [SOLVED]
Sorry, I didn't know the actual core count of your machine... so it's better to use -j 4 or -n 4 -j 1 for parallel jobs concerning the GPU, it's quite complicated to install the tools to use a GPU ( CUDA, MAGMA, kernel driver,... ). And finally, not to gain in performance... it's a matter of a speci...
- Wed Jul 08, 2020 7:36 pm
- Forum: Configuring and compiling ABINIT
- Topic: Recompiling Abinit with multicore support [SOLVED]
- Replies: 16
- Views: 16612
Re: Recompiling Abinit with multicore support [SOLVED]
there are a lot of mistakes/typos in this cmd ./configure --with-dft-flavor="libxc" --enable-linalg=yes --with-trio-flavor="netcdf" --enable-openmpi="yes" with_openmpi="yes" with_mpi="yes" --enable-mpi="yes" try this ( now , really tested under Fedora 29 ;) ): yum install -y openmpi openmpi-devel mo...
- Wed Jul 08, 2020 4:09 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configure says HDF5 and netCDF have MPI support but the code doesn't (v9.0.4)
- Replies: 4
- Views: 8839
Re: Configure says HDF5 and netCDF have MPI support but the code doesn't (v9.0.4)
With all packages installed, ABINIT's build system (BS) detects serial and parallel installed versions of HDF5 and netCDF . Unfortunately, the design of the packages is badly configured... :cry: In addition, there are toxic dependencies... :cry: e.g., installation of parallel netCDF implies installa...
- Wed Jul 08, 2020 12:38 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configure says HDF5 and netCDF have MPI support but the code doesn't (v9.0.4)
- Replies: 4
- Views: 8839
Re: Configure says HDF5 and netCDF have MPI support but the code doesn't (v9.0.4)
Hi Martin,
which OS ?
if ubuntu, output of :
which OS ?
if ubuntu, output of :
Code: Select all
dpkg -l | egrep -E "openmpi|hdf5|netcdf"
- Fri Jul 03, 2020 8:40 pm
- Forum: Configuring and compiling ABINIT
- Topic: Recompiling Abinit with multicore support [SOLVED]
- Replies: 16
- Views: 16612
Re: Recompiling Abinit with multicore support [SOLVED]
Dear ssh77, * C compiler : gnu version 8.3 * Fortran compiler: gnu version 8.3 * architecture : unknown unknown (64 bits) ... * OpenMP enabled : no (collapse: ignored) * MPI enabled : no * MPI-IO enabled : no * GPU enabled : no (flavor: none) still no MPI support -> "MPI enable : no " :roll: which m...
- Sat Jun 27, 2020 10:04 am
- Forum: Configuring and compiling ABINIT
- Topic: Make fails due to automake version
- Replies: 1
- Views: 3446
Re: Make fails due to automake version
Hi,
works for me...
where did you find the tarball?
Code: Select all
wget https://www.abinit.org/sites/default/files/packages/abinit-8.10.3.tar.gz
tar xzf abinit-8.10.3.tar.gz
cd abinit-8.10.3/
./configure
make -j 12
where did you find the tarball?
- Fri Jun 26, 2020 6:11 pm
- Forum: Configuring and compiling ABINIT
- Topic: Recompiling Abinit with multicore support [SOLVED]
- Replies: 16
- Views: 16612
Re: Recompiling Abinit with multicore support [SOLVED]
Hi ssh77,
can you try this :
can you try this :
Code: Select all
yum install netcdf
yum install lapack blas
module load mpi/openmpi-x86_64
./configure --with-dft-flavor="libxc" --enable-linalg=yes --with-trio-flavor="netcdf" with_mpi="yes"
- Sat Jun 20, 2020 10:31 pm
- Forum: Configuring and compiling ABINIT
- Topic: Make error 9.0.4 [SOLVED]
- Replies: 4
- Views: 5201
Re: Make error 9.0.4 [SOLVED]
Hi, The suggestion of gmatteo is the solution ! I'm just tested under Fedora 32 / OpenMPI / GNU 10.1 ( under VirtualBox VM ) I don't know your ac9 file, but here's mine. FCFLAGS_EXTRA="-g -O2 --free-line-length-none -fallow-argument-mismatch -w" with_mpi="${MPI_HOME}" enable_mpi_io="yes" with_linalg...
- Sat Jun 20, 2020 6:43 pm
- Forum: Configuring and compiling ABINIT
- Topic: Make error 9.0.4 [SOLVED]
- Replies: 4
- Views: 5201
Re: Make error 9.0.4 [SOLVED]
Hi,
GNU 10.1 is not yet supported...
The last GNU version supported is 9.3
I tried, but, yes, there are problems...
See:
https://gcc.gnu.org/gcc-10/porting_to.html
jmb
GNU 10.1 is not yet supported...
The last GNU version supported is 9.3
I tried, but, yes, there are problems...
See:
https://gcc.gnu.org/gcc-10/porting_to.html
jmb
- Sat Jun 20, 2020 10:18 am
- Forum: Configuring and compiling ABINIT
- Topic: Recompiling Abinit with multicore support [SOLVED]
- Replies: 16
- Views: 16612
Re: Recompiling Abinit with multicore support [SOLVED]
Hi ssh7,
Can you give me some information?
What is the OS and version of your laptop?
How did you compile ABINIT ( compiler, linalg ) ?
What is the configure command you used ?
thx
jmb
Can you give me some information?
What is the OS and version of your laptop?
How did you compile ABINIT ( compiler, linalg ) ?
What is the configure command you used ?
thx
jmb
- Sun May 31, 2020 4:10 pm
- Forum: Configuring and compiling ABINIT
- Topic: NetCDF Fortran is not WORKING in 9.0.4
- Replies: 3
- Views: 3845
Re: NetCDF Fortran is not WORKING in 9.0.4
Hi,
need infos like config.log...
but, perhaps, a problem of depencies ( missing libs )
job
need infos like config.log...
but, perhaps, a problem of depencies ( missing libs )
job
- Mon May 25, 2020 9:36 am
- Forum: Configuring and compiling ABINIT
- Topic: 9.0.4 doesn't build: no Makefile is created by the configure process
- Replies: 1
- Views: 2028
Re: 9.0.4 doesn't build: no Makefile is created by the configure process
Hi, wget https://www.abinit.org/sites/default/files/packages/abinit-9.0.4.tar.gz --2020-05-25 09:21:27-- https://www.abinit.org/sites/default/files/packages/abinit-9.0.4.tar.gz ... 2020-05-25 09:21:28 (70.2 MB/s) - ‘abinit-9.0.4.tar.gz’ saved [87453615/87453615] tar xzf abinit-9.0.4.tar.gz cd abinit...
- Fri May 15, 2020 5:34 pm
- Forum: Configuring and compiling ABINIT
- Topic: error while executing make for abinit-9.0.2 [SOLVED]
- Replies: 5
- Views: 16151
Re: error while executing make for abinit-9.0.2 [SOLVED]
--with-linalg-incs=" -I/home/ycyer/Opt/abinit-9.0.2/fallbacks/install/gnu/8.3/linalg/abinit_6.10//include" \ --with-linalg-libs="-L/home/ycyer/Opt/abinit-9.0.2/fallbacks/install/gnu/8.3/linalg/abinit_6.10//lib " \ it can obviously never work! the library "linalg" ( lapack, openblas, atlas, mkl ) mu...
- Mon May 04, 2020 10:06 pm
- Forum: Configuring and compiling ABINIT
- Topic: error while executing make for abinit-9.0.2 [SOLVED]
- Replies: 5
- Views: 16151
Re: error while executing make for abinit-9.0.2 [SOLVED]
Hi,
no linalg : strange...
can you send me the ouput of :
A+
Code: Select all
LINALG flavor : none (libs: ignored)
can you send me the ouput of :
Code: Select all
cat fallbacks/build-abinit-fallbacks.sh
- Wed Apr 22, 2020 12:53 pm
- Forum: Configuring and compiling ABINIT
- Topic: configure: error: MPI support is broken in CentOS 5.10 [SOLVED]
- Replies: 6
- Views: 5019
Re: configure: error: MPI support is broken in CentOS 5.10 [SOLVED]
can you try the first test with this ac file FC=mpiifort CC=mpiicc CXX=mpiicpc enable_mpi="yes" enable_mpi_io="yes" with_linalg_flavor="mkl" with_linalg_libs="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread -lm -ldl" with_fft_flavor="dfti" with_fft_libs="-L${MKLROOT}/...
- Tue Apr 14, 2020 12:24 pm
- Forum: Configuring and compiling ABINIT
- Topic: configure: error: MPI support is broken in CentOS 5.10 [SOLVED]
- Replies: 6
- Views: 5019
Re: configure: error: MPI support is broken in CentOS 5.10 [SOLVED]
ok with intel 15... :
which kind of intel package ?
- Parallel Studio XE Professional Edition ?
- Parallel Studio XE Cluster Edition for Linux ( include MPI stack ) ?
which version of MPI ? ( MPICH 3 / OpenMPI ) ?
can you show me the content of your ac file ?
jmb
which kind of intel package ?
- Parallel Studio XE Professional Edition ?
- Parallel Studio XE Cluster Edition for Linux ( include MPI stack ) ?
which version of MPI ? ( MPICH 3 / OpenMPI ) ?
can you show me the content of your ac file ?
jmb
- Mon Apr 13, 2020 9:02 pm
- Forum: Configuring and compiling ABINIT
- Topic: configure: error: MPI support is broken in CentOS 5.10 [SOLVED]
- Replies: 6
- Views: 5019
Re: configure: error: MPI support is broken in CentOS 5.10 [SOLVED]
Hi,
Centos 5.10 is too old...
What is the version of your compiler ( GNU I suppose ) ?
GNU gfortran < 5.3 is no more supported
regards
jmb
Centos 5.10 is too old...
What is the version of your compiler ( GNU I suppose ) ?
GNU gfortran < 5.3 is no more supported
regards
jmb
- Tue Mar 03, 2020 5:15 pm
- Forum: Improving ABINIT
- Topic: An error occurred while running abinit without root privilege.
- Replies: 2
- Views: 9481
Re: An error occurred while running abinit without root privilege.
Hi,
Is it repeatable?
Which MPI package ( MPICH, OpenMPI ) did you use and which version?
Which compiler ?
jmb
Is it repeatable?
Which MPI package ( MPICH, OpenMPI ) did you use and which version?
Which compiler ?
jmb