It seems the compiler is ignoring characters beyond column 132.
Can you reconfigure with:
FCFLAGS="-g -O2 --free-line-length-none"
M
Search found 275 matches
- Sat Jun 20, 2020 4:36 pm
- Forum: Configuring and compiling ABINIT
- Topic: Make error 9.0.4 [SOLVED]
- Replies: 4
- Views: 5341
- Fri Jun 19, 2020 5:23 am
- Forum: Many-body perturbation theory
- Topic: GW
- Replies: 1
- Views: 7068
Re: GW
It's difficult to help you without the input file.
- Fri Jun 19, 2020 4:35 am
- Forum: Ground state
- Topic: Using spgroup correctly
- Replies: 5
- Views: 3367
Re: Using spgroup correctly
It is possible to use the asymmetric part of the cell (see https://docs.abinit.org/topics/SmartSymm/)
but I usually prefer to use abipy (that uses the CIF parser of pymatgen) to build the unit cell in the Abinit convention from CIF with e.g
abistruct.py convert FILE.cif
but I usually prefer to use abipy (that uses the CIF parser of pymatgen) to build the unit cell in the Abinit convention from CIF with e.g
abistruct.py convert FILE.cif
- Fri Jun 19, 2020 3:56 am
- Forum: Ground state
- Topic: The use of magnetic moment, kpoints, ionmov, supercells, and DOS
- Replies: 4
- Views: 3294
Re: The use of magnetic moment, kpoints, ionmov, supercells, and DOS
spinat with 0 0 4 on the magnetic atom positions as starting magnetic moments (I hope this is correctly understood) spinat is a [3, natom] array so you have to match the initial atomic magnetization with the atomic site as specified by xred or xcart. Note also that Abinit supports AFM symmetries as...
- Fri Jun 19, 2020 2:51 am
- Forum: Response calculations
- Topic: Electron-phonon coupling (EPC)
- Replies: 2
- Views: 2361
Re: Electron-phonon coupling (EPC)
Also, this tutorial calculates the Eliashberg function (alpha^2F and lambda), whereas I want the matrix elements of the electron-phonon coupling g_mnv(k,q) The anaddb implementation is mainly designed for metals (conventional superconductors or transport properties in the normal metallic state with...
- Wed Jun 10, 2020 4:41 am
- Forum: Response calculations
- Topic: Phonon DOS [SOLVED]
- Replies: 19
- Views: 11797
Re: Phonon DOS [SOLVED]
I believe I imposed ASR. The Gamma point itself is stable, but not wavevectors near it. Here's my anaddb input file: This may be an artefact of the Fourier interpolation if the DFPT q-mesh is too coarse and/or you are dealing with tricky systems. A possibile solution (not the most elegant, I would ...
- Wed Jun 10, 2020 4:23 am
- Forum: Ground state
- Topic: out of memory
- Replies: 5
- Views: 3696
Re: out of memory
Well, it's difficult to suggest how to address the problem without looking at your input file.
I hope you are using paral_kgb = 1 with band/fft/kpoint parallelism because the default eigensolver (conjugate gradient, paral_kgb=0) can only distribute memory in k-space
I hope you are using paral_kgb = 1 with band/fft/kpoint parallelism because the default eigensolver (conjugate gradient, paral_kgb=0) can only distribute memory in k-space
- Mon Jun 08, 2020 9:51 am
- Forum: Link to other codes
- Topic: DOJO Report and Hint explNtion
- Replies: 2
- Views: 7641
Re: DOJO Report and Hint explNtion
it mentions that the DOJO Report and Hint explanations could be found at the end of each psp file. I looked at the end of several psp8 files from pseudodojo The doc is outdated. The hints were stored at the the end of the psp8 file in the first version of the PseudoDojo Then we decided to store the...
- Wed May 27, 2020 11:11 pm
- Forum: Configuring and compiling ABINIT
- Topic: Compilling Abinit 9 on mac OS [SOLVED]
- Replies: 3
- Views: 4515
Re: Compilling Abinit 9 on mac OS [SOLVED]
Hi Gabriel, I think that with_debug_flavor="paranoid" activates compiler options to trap SIGFPE and the lhs of the condition: tsec(1tsec(1)-tcpu_last>two may trigger an exception. Can you try this patch? diff --git a/src/56_io_mpi/m_exit.F90 b/src/56_io_mpi/m_exit.F90 index c06b42018..8256cdec0 1006...
- Tue Feb 25, 2020 3:20 am
- Forum: Ground state
- Topic: MIXing coefficients for ALCHemical potentials [SOLVED]
- Replies: 8
- Views: 6642
Re: MIXing coefficients for ALCHemical potentials [SOLVED]
The code stops at the level of the parser hence it does not enter the SCF cycle. As mentioned in the error message: Found the token NPSPALCH in the input file. This name is not one of the registered input variable names (see https://www.abinit.org/doc). NPSPALCH is an internal variable (the name sta...
- Tue Feb 25, 2020 2:30 am
- Forum: Configuring and compiling ABINIT
- Topic: Abinit 8.10.3 compiled with gnu 9.1: DFT calculation crash [SOLVED]
- Replies: 8
- Views: 9340
Re: Abinit 8.10.3 compiled with gnu 9.1: DFT calculation crash [SOLVED]
I confirm that the bug in the write statement has been fixed in Abinit9. I'd like to create a page on the yambo website with the procedure to read the WFs from the abinit code (and thus which are the needed flags for the abinit configure). I would suggest to wait for the release of Abinit9 as severa...
- Tue Feb 25, 2020 2:19 am
- Forum: Link to other codes
- Topic: Print wave-functions in NETCDF format [SOLVED]
- Replies: 3
- Views: 13976
Re: Print wave-functions in NETCDF format [SOLVED]
Dear Davide, for the interface of abinit with yambo I need the wave-functions printed in NETCD format in abinit 8.10 To activate the output of the WFK (DEN, POT) in netcdf format, set iomode to 3 in the input file. See also the documentation: https://docs.abinit.org/variables/dev/#iomode By default,...
- Mon Feb 03, 2020 3:44 pm
- Forum: Configuring and compiling ABINIT
- Topic: ABI_UNUSED failing for intel 19 with debug mode [SOLVED]
- Replies: 2
- Views: 3353
Re: ABI_UNUSED failing for intel 19 with debug mode [SOLVED]
Hi Joe, Can I move directory "16_hideleave" to earlier in the build chain? m_xmpi is a low-level module, a tiny wrapper around the MPI library. In principle, m_xmpi should not use other Abinit modules except for basic stuff such as defs_basis and m_profiling_abi. Moving m_errors below 12_hide_mpi wi...
- Wed Jul 10, 2019 1:11 am
- Forum: Configuring and compiling ABINIT
- Topic: Installing and using netcdf files for AbiPy
- Replies: 1
- Views: 2406
Re: Installing and using netcdf files for AbiPy
What are the steps to installing netcdf programs or configuring my abinit to use/create netcdf files? Use: ./configure --with-trio-flavor="netcdf" OTHER_OPTIONS to activate the internal netcdf library. At the end of the configuration, you should see that the internal netcdf fallback has b...
- Tue Jun 04, 2019 4:24 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configuring with MPI [SOLVED]
- Replies: 3
- Views: 4614
Re: Configuring with MPI [SOLVED]
The error message given in config.log configure:23078: checking whether the Fortran Compiler supports MPI configure:23332: gfortran -o conftest -g -ffree-line-length-none conftest.F90 -L/usr/lib/gcc/x86_64-linux-gnu/5 -L/usr/lib/gcc/x86_64-linux-gnu/5/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-...
- Tue Jun 04, 2019 12:27 pm
- Forum: Other tools and postprocessing in ABINIT
- Topic: How to generate a GSR file
- Replies: 1
- Views: 2158
Re: How to generate a GSR file
The GSR is a netcdf file that is produced automatically by the code at the end of the ground-state calculation provided one has compiled Abinit with netcdf support. The easiest way to activate netcdf support consists in using ./configure --with-trio-flavor="netcdf" [OTHER_OPTIONS] when con...
- Fri May 31, 2019 11:15 pm
- Forum: Configuring and compiling ABINIT
- Topic: compile using 64 bits integers
- Replies: 2
- Views: 3161
Re: compile using 64 bits integers
So, I'm not sure compiling using int64 is the solution. May be more MPI instances is the solution ? I mean, the problem may be an out of memory one ? Right, compiling with int64 is not the recommended solution. The calculation is relatively large but some dimensions scale with the number of MPI pro...
- Fri Nov 02, 2018 10:08 am
- Forum: Configuring and compiling ABINIT
- Topic: compile abinit ~8.10.1 fail with gfortran 7.3.0 + openmpi3 [SOLVED]
- Replies: 1
- Views: 4484
Re: compile abinit ~8.10.1 fail with gfortran 7.3.0 + openmp [SOLVED]
A similar problem has been reported here
viewtopic.php?f=19&t=3935
For the time being, one has to comment that part of the code.
The issue will be solved in the next release.
viewtopic.php?f=19&t=3935
For the time being, one has to comment that part of the code.
The issue will be solved in the next release.
- Tue Oct 30, 2018 6:12 pm
- Forum: Configuring and compiling ABINIT
- Topic: Compilation fails with intel 19 compilator
- Replies: 3
- Views: 3747
Re: Compilation fails with intel 19 compilator
Perhaps the bug is triggered by one of the bigdft files.
Could you try to compile without bigdft to see if compilation completes successfully?
Could you try to compile without bigdft to see if compilation completes successfully?
- Wed Oct 17, 2018 8:07 pm
- Forum: Ground state
- Topic: Orbital distribution [SOLVED]
- Replies: 2
- Views: 3246
- Mon Oct 15, 2018 9:00 pm
- Forum: Configuring and compiling ABINIT
- Topic: compile abinit 8.8.4 with levmar 2.6
- Replies: 2
- Views: 2819
Re: compile abinit 8.8.4 with levmar 2.6
Is it ok or is support for levmar deprecated? Levmar is only used in a specialized section of the GW code. 99.9% of the Abinit features do not rely on this piece of code. When I compile abinit 8.8.4 with levmar 2.6, I got some error message about calling_levmar.c and build fail. So, I modify callin...
- Mon Oct 15, 2018 8:55 pm
- Forum: Response calculations
- Topic: DDBS [SOLVED]
- Replies: 4
- Views: 4992
Re: DDBS [SOLVED]
Last resort (but you should really test that this gives identical results) is to go modify the DDB file by hand, to enforce nkpt=64. Alternatively, one can use the --nostrict option to disable the check: mrgddb --help Usage: mrgddb Interactive prompt. mrgddb < run.files Read arguments from run.file...
- Sun Oct 07, 2018 2:05 pm
- Forum: Ground state
- Topic: stress tensor output: 6 tensor components; not 9?
- Replies: 1
- Views: 1687
Re: stress tensor output: 6 tensor components; not 9?
Because the stress is a symmetric tensor thus 12 == 21 etc
- Tue Sep 25, 2018 1:27 am
- Forum: Ground state
- Topic: Is 'getden' working properly? [SOLVED]
- Replies: 2
- Views: 3024
Re: Is 'getden' working properly? [SOLVED]
I would expect the energy in dataset 2 should be almost the same as the converged value even in the first few iterations. However this is not the case. As expected... The initial Hamiltonian is built with the previous (converged) density but the **wavefunctions** are initialized with random numbers...
- Thu Sep 06, 2018 1:17 am
- Forum: Configuring and compiling ABINIT
- Topic: trouble making abinit 8.8.4 [SOLVED]
- Replies: 2
- Views: 4847
Re: trouble making abinit 8.8.4 [SOLVED]
Try to pass
FCFLAGS="-g -O2 --free-line-length-none"
to configure.
`-mtune=native -march=native` are producing instructions that not supported by your CPU.
FCFLAGS="-g -O2 --free-line-length-none"
to configure.
`-mtune=native -march=native` are producing instructions that not supported by your CPU.