Search found 510 matches
- Fri Apr 25, 2014 11:25 am
- Forum: Configuring and compiling ABINIT
- Topic: Segmentation fault wannier 90 abinit 7.6.3 [SOLVED]
- Replies: 7
- Views: 8416
Re: Segmentation fault wannier 90 abinit 7.6.3 [SOLVED]
Which compiler and version are you using?
- Fri Apr 25, 2014 11:23 am
- Forum: Configuring and compiling ABINIT
- Topic: error compiling abinit 7.6.2 with external dependencies [SOLVED]
- Replies: 6
- Views: 8122
Re: error compiling abinit 7.6.2 with netcdf [SOLVED]
Your compiler is looking for the Atlas library for linear algebra. You should also install it from Macports and/or make sure you have installed all its development-related components.
- Tue Apr 22, 2014 8:54 am
- Forum: Improving ABINIT
- Topic: fldiff
- Replies: 5
- Views: 11614
Re: fldiff
You're not the first who wants to rewrite fldiff and this is a topic that comes back periodically. However, Matteo is already on it and is taking care of preserving its integration within the test suite as well as its proper working on multicore architectures. If you wish to help, the best is probab...
- Tue Apr 22, 2014 8:48 am
- Forum: Link to other codes
- Topic: Small bug in the atompaw configure script
- Replies: 6
- Views: 6614
Re: Small bug in the atompaw configure script
I'll have a look at it as soon as I can.
- Mon Apr 14, 2014 4:26 pm
- Forum: Configuring and compiling ABINIT
- Topic: Abinit 7.6.3 make option and test error [SOLVED]
- Replies: 1
- Views: 2971
Re: Abinit 7.6.3 make option and test error [SOLVED]
When you do a "make multi", the multi_nprocs parameter can vary between 2 and the total number of processors, e.g. 8 in your case. How many you use only depends on you and how many resources you want to keep for the other applications you're running at the same time on this computer. The n...
- Mon Apr 14, 2014 4:18 pm
- Forum: Configuring and compiling ABINIT
- Topic: error compiling abinit 7.6.2 with external dependencies [SOLVED]
- Replies: 6
- Views: 8122
Re: error compiling abinit 7.6.2 with netcdf [SOLVED]
The NetCDF version shipped with Abinit dates back from a few years ago. It is possible that GCC 4.8, which is stricter on some aspects than earlier versions of GCC, produces an error where formerly they were issuing a warning. Directly installing NetCDF from Macports or similar and pointing Abinit t...
- Mon Apr 14, 2014 4:08 pm
- Forum: Configuring and compiling ABINIT
- Topic: using Intel compiler but shows C++ compiler : gnu13.1 [SOLVED]
- Replies: 3
- Views: 4513
Re: using Intel compiler but shows C++ compiler : gnu13.1 [SOLVED]
This is actually a regression in the build system. I fixed incorrect detection of Intel compilers a few years a go. In any case, as Matteo says, this is not an issue, since abinit does not include C++ code.
Could you send us the output of "icpc -V" on your machine? Thank you in advance.
Could you send us the output of "icpc -V" on your machine? Thank you in advance.
- Tue Apr 08, 2014 7:43 pm
- Forum: Improving ABINIT
- Topic: Behavior with debug flags
- Replies: 6
- Views: 7476
Re: Behavior with debug flags
We could indeed use a heuristic based of the frequency of calls to a routine during a run, for which what you propose is a good approximation.
- Thu Apr 03, 2014 4:27 pm
- Forum: Improving ABINIT
- Topic: Modification of the paral_kgb behavior
- Replies: 5
- Views: 6447
Re: Modification of the paral_kgb behavior
+1
This is indeed a great idea to break the old habits and design before coding, for once.
This is indeed a great idea to break the old habits and design before coding, for once.
- Tue Apr 01, 2014 5:42 pm
- Forum: Configuring and compiling ABINIT
- Topic: problem compiling abinit 6.7.1 on mac 10.9.2 [SOLVED]
- Replies: 19
- Views: 20145
Re: problem compiling abinit 6.7.1 on mac 10.9.2 [SOLVED]
I'm not an expert in Mac, but I know that GCC 4.8 does provide the iso_c_binding module. You may thus be able to solve this issue by looking for the iso_c_binding.mod file on your hard disk and then use the following option to configure: FPPFLAGS_EXTRA="-I/directory/containing/the/iso_c_binding...
- Tue Apr 01, 2014 5:34 pm
- Forum: Configuring and compiling ABINIT
- Topic: wannier error during install [SOLVED]
- Replies: 2
- Views: 3478
Re: wannier error during install [SOLVED]
Could you send /home/jbaltrus/ABINIT/abinit-7.6.2/build/fallbacks/sources/wannier90-1.2.0.1/config.log as well?
- Thu Mar 27, 2014 5:13 pm
- Forum: Configuring and compiling ABINIT
- Topic: : catastrophic error: **Internal compiler error: internal ab [SOLVED]
- Replies: 6
- Views: 6544
Re: : catastrophic error: **Internal compiler error: interna [SOLVED]
You should not worry so much about these 2 errors. Abinit uses a single set of reference files and tolerances for its hundreds of tests, which means that there will always be architecture/compiler/optimizations combinations going out of the allowed intervals. The error messages you get are just tell...
- Fri Mar 21, 2014 12:34 pm
- Forum: Configuring and compiling ABINIT
- Topic: Wishlist for build-system features
- Replies: 3
- Views: 4758
Re: Wishlist for build-system features
FYI: the features of the future build system of Abinit are now frozen. I'll start the rewrite at the beginning of April and document it on the Abinit Wiki at the same time.
- Thu Mar 20, 2014 7:32 pm
- Forum: Configuring and compiling ABINIT
- Topic: "make install" doesn't install atompaw
- Replies: 3
- Views: 4598
Re: "make install" doesn't install atompaw
AtomPAW in Abinit is only used for some tests when a new version of AtomPAW is released. If you intend to use it for production, the best is to build it separately.
I'll look at the issue when I have some time, but it is possible that it has already been fixed in 7.7.
I'll look at the issue when I have some time, but it is possible that it has already been fixed in 7.7.
- Tue Mar 11, 2014 12:08 pm
- Forum: Configuring and compiling ABINIT
- Topic: MPICC now required
- Replies: 2
- Views: 3803
Re: MPICC now required
This is necessary for C / Fortran bindings and will become even more critical as we keep on improving the scalability of Abinit.
- Tue Mar 04, 2014 12:41 pm
- Forum: Configuring and compiling ABINIT
- Topic: Intel MPI + OpenMP
- Replies: 3
- Views: 4323
Re: Intel MPI + OpenMP
I cannot propose any solution for now. As a temporary measure, you could enhance the config/wrappers/wrap-fc.in, so that it removes unwanted libraries from the command line. I suggest you to consult Matteo Giantomassi if you need help.
- Thu Feb 27, 2014 6:45 pm
- Forum: Configuring and compiling ABINIT
- Topic: Intel MPI + OpenMP
- Replies: 3
- Views: 4323
Re: Intel MPI + OpenMP
Intel compilers do not automatically enable the correct build options when you use OpenMP and MPI at once. You may be able to solve this issue with the following flags: CFLAGS_EXTRA="-mt_mpi" CC_LDFLAGS_EXTRA="-mt_mpi" FCFLAGS_EXTRA="-mt_mpi" FC_LDFLAGS_EXTRA="-mt_...
- Tue Feb 18, 2014 6:17 pm
- Forum: Configuring and compiling ABINIT
- Topic: Wishlist for build-system features
- Replies: 3
- Views: 4758
Re: Wishlist for build-system features
Thanks for the confirmations. This is now scheduled for the build-system rewrite.
- Mon Feb 10, 2014 9:55 am
- Forum: Configuring and compiling ABINIT
- Topic: Wishlist for build-system features
- Replies: 3
- Views: 4758
Wishlist for build-system features
Hi, As I am currently prepraring a major upgrade of the build system, I would like to give you all the opportunity to let me know about the new features you wish to see in the upcoming version, those you consider that should be removed, and those which should be modified. Any kind of comment regardi...
- Thu Feb 06, 2014 4:17 pm
- Forum: Configuring and compiling ABINIT
- Topic: Error while enabling BIGDFT..linXC...linalg [SOLVED]
- Replies: 1
- Views: 5286
Re: Error while enabling BIGDFT..linXC...linalg [SOLVED]
I moved this topic to "Configuration", where it actually belongs. Here you will find all necessary information in the red "Forum rules" box, at the top of each page.
- Tue Feb 04, 2014 5:38 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configuration error on 7.4.3. [SOLVED]
- Replies: 8
- Views: 7864
Re: Configuration error on 7.4.3. [SOLVED]
For the manual and more: http://www.abinit.org/documentation
- Tue Feb 04, 2014 5:34 pm
- Forum: Configuring and compiling ABINIT
- Topic: mkl+scalapack issue [SOLVED]
- Replies: 4
- Views: 4910
Re: mkl+scalapack issue [SOLVED]
As usual: which version of Abinit? Which version of ScaLAPACK? Which architecture? ...
A config.log would also be welcome.
A config.log would also be welcome.
- Tue Feb 04, 2014 5:32 pm
- Forum: Configuring and compiling ABINIT
- Topic: Abinit and BigDFT
- Replies: 1
- Views: 2148
Re: Abinit and BigDFT
The best would probably be to ask directly to the developers of BigDFT (see the AUTHORS file in the bigdft-abi-1.0.4 tarball), since such fixes depend essentially on them.
- Tue Feb 04, 2014 5:21 pm
- Forum: Ground state
- Topic: printing temperature with nose-hover thermostat
- Replies: 2
- Views: 4414
Re: printing temperature with nose-hover thermostat
Did you have a look at the molecular dynamics tutorial?
http://www.abinit.org/documentation/hel ... oldyn.html
Thank you for telling us whether the information available there is sufficient.
http://www.abinit.org/documentation/hel ... oldyn.html
Thank you for telling us whether the information available there is sufficient.
- Mon Feb 03, 2014 5:11 pm
- Forum: Configuring and compiling ABINIT
- Topic: Configuration error on 7.4.3. [SOLVED]
- Replies: 8
- Views: 7864
Re: Configuration error on 7.4.3. [SOLVED]
I introduced the --enable-mpi-trace option upon request from CEA in June 2009. If nobody use it anymore, I'll be happy to remove it.