ABINIT Discussion Forums

Dear Eric, Thank to your advice. I understand, of course, that upgrading gnu is surely much better than downgrading the Abinit versions. But problem is in the fact, that gnu is used in Rocks clustering package, and for my cluster I cannot, at this moment, find out any more suitable and convenient cl...

Thanks to admin for the reply. It is sad that I have to come back to some older versions of the package,

I tried many times to install Abinit on newly installed Rocks 7.0 frontend, but with no success. 1. With Abinit-8.10.3, everything goes smoothly until the last module (98_main), when linking with the module 52_fft_mpi_noabirule, there some reference misunderstanding with FFTW, though I had installed...

Hi stalebhacine, You can enable the Linux Subsystem in Windows 10 (in Apps and Features), then choose some simplified Linux version from MS Store. And compile Abinit package like in a real Linux system. But, be aware, because recently I have found that it is not able to update/add packages for MS ve...

Dear JMB, Yes, I compile openmpi v. 4.0 and fftw v. 3.3.8 for all computers before installing Abinit. The computers are on various platforms: Ubuntu v. 18.04 and OpenSuSE in Linux Subsystems for MS Windows 10 (for the first Abinit installation failed), on true SL, CentOS and OpenSuSE Leap and Tumble...

Solved!
It was accidentally adding one blank line in the 1st row ò the .files file instead of the input filename by someone.
PS: How to put the sign "SOLVED" in the topic name?

My small system was OpenLeap 42.3 on MS Windows 10 as in Linux subsystem. The OpenMPI v. 4.0.0, fftw3 v.3.3.8 were installed with GNU C, C++ and Fortran compilers. Abinit v.8.10.1 was well compiled and installed. I use it for optimization and phonon calculations until last night. At running calculat...

I am facing with this error many times in my Scientific Linux v.7.6 distro and I cannot fix it : make[3]: Entering directory `/home/letuan/Programs/abinit-8.10.1/src/98_main' /usr/local/bin/mpif90 -DHAVE_CONFIG_H -I. -I../.. -I../../src/incs -I../../src/incs -I/home/letuan/Programs/abinit-8.10.1/fal...

After repeating Rajaraman's receipt, I have stopped by the error as described in https://forum.abinit.org/viewtopic.php?f=3&t=3956 with Ubuntu 18.04 LTS on Windows 10 64-bit. The effort with abinit-8.8.4 gave the same result. Then I have switched on SuSE Leap 42.2. (for SuSE Enterprise Server 12...

Sorry, I am a new on Ubuntu.
What do you mean under xxxx.yy for proxy in the command phrase [Acquire::http::Proxy "http://username:password@proxy.xxxx.yy:portno";] ?

Thank you, Rajaraman.

I have the similar difficulty with AbinitBandStructureMaker.py at the second step of its running. The first step with the creation .dbs file was made smoothly (probably with "nband" parameter, though in my .dbs file it was figured as 24?): ========================================= AbinitBa...

Hello everybody, Trying repeat the Tutorial trf2 (m) for bcc Li, I have ran into the following error: rwwf.F90:382:BUG Reading option of rwwf. One should have npw=npw1 However, npw=9093, and npw1=4533. Action : contact ABINIT group. Because I am a new user here, so I hope somebody can help me to fix...

Hi Janpreet, Obviously, you have compiled your abinit package I guess the problem is in the lack of memory in your system? Try to decrease ecut in input file, for example, ecut=20. And I don't understand why you do have "max_nprocs=1" in your input file? I use "make check" right ...

Hi again,
Please, look at the last messages in my topic viewtopic.php?f=3&t=2071
And you will find out the solution.
Tuan.

Thank you, Yann Puillon.
The only thing left for me at the moment is the message about lacking -lwannier path when I tried to compile with Wannier90 fallback.
Tuan.

Hi Janpreet Sidhu, Did you issue the command source [Install_dir_for_Intel_composer_xe_version]/compilervars.sh intel64 right after installation of Intel Fortran compiler (there is instruction in messages at the end of the installation)? For example, in my machine with Intel Parallel Studio XE 2013 ...

Hi Janpreet Sidhu, The error "HAVE_MPI1 and HAVE_MPI2 are both undefined" occurs when there is a conflict between "built-in" (that is those came in your Linux distribution) and installed by you libraries, I guess. It happens also during unsuccessfully repeated installation effort...

Dear Alain,
OK. I switched to fftw-3.3.3 from www.fftw.org.
After issuing 'make check' my Abinit shown the same messages as for the Abinit v. 7.0.5.
Thank you again, Alain
Tuan

[Solved] I have made some un-normal operation for compiling Abinit 7.2.1 + openmpi 1.7 + Intel Fortran compiler 13.1 with FFTW. The procedure is following: 1. Install Intel Parallel Studio XE 2013 Update 3. After compiling, I went into folder <instal-dir>/mkl/interfaces/fftw3xf, and issued the comma...

Hi Alain and jbeyuken, I spent a lot of time, even did instatlation from scratch (reinstall Linux, Intel C++ and Fortran compilers v.13.1, openmpi v. 1.6.4 and v. 1.7), but still faced with the "catastrophic error" as reported in the first message!!! It seemed to be right the paths for env...

Hi Alain, Thank you for response. I think I've missed the step "export LD_LIBRARY_PATH...$LD_LIBRARY_PATH" for openMPI (but I already have these lines in .bash-profile, why there is no effect if I dis not issue the environment setting?) Sorry, I will decsribe in more details in next mesage...

Dear jbeuken and everyones, I repeated your recipe but unsuccessfully, the same error exists. In config.log I saw eventually the compilers are GNU, not icc and ifort. So I added "FC=/usr/local/bin/mpif90 CC=icc CXX=icpc" for sure to the file build.ac. Then, I installed additionally fftw fr...

Hi jbeuken,
I will try your recipe.
Thank you.

Hi everyone, I browsed the topic but did not see the similar (by my very few experience) error so I would like to get a help. I use IBM x3550, 2xXeon 5230 QC, 8 GB RAM with Scientific Linux 6.4, Intel Parallel Studio XE 2013 Update 3, OpenMPI-1.6.4. Recently I decided to reinstall Abinit with using ...

Dear Alain,
The running "make tests_acc4" seems to not show any error message.
Thank you for help.
Tuan