ABINIT Discussion Forums

Hi, I have successfully build ELPA libraries and it passed all the tests. But I can not link it to the abinit, the configure message shows ELPA not found! Have anyone successfully linked it? The .ac I wrote: with_linalg_flavor="mkl+elpa" with_linalg_incs="-I/public/soft/intel/compiler...

Hi, everyone
When I build abinit, I link all the trio libraries.
As a result, I would get result.nc files as well as the result.out.
Can I disable netcdf output by adding options in the input files? Or I have to rebuild it?
Thank you!

Hi, everyone. When I tried to link intel-dfti to abinit-7.10.5, compiling error occurs as follows: Have anyone successfully link dfti to abinit? mpiifort -DHAVE_CONFIG_H -I. -I../.. -I../../src/32_util -I../../src/32_util -I../../src/28_numeric_noabirule -I../../src/28_numeric_noabirule -I../../src/...

Hi, everyone. When I try to build the abinit-7.10.5 with Openmpi 1.10.2, even if I enable mpi, it seems that I always got the sequential version instead of the parallel one. The sequential abinit works well, but when I run the parallel version with command like "mpirun -np $num abinit < ......&...

Hi, everyone I find a error that occurs occasionally and I wonder why it occurs. "cannot run Fortran compiled programs." Enclosing with the error on screen and the conf.log in fallbacks/source/FoX-4.1.2 Error on screen cd . && /bin/sh ./config.status config.h config.status: creatin...

Hi, everyone. When I build abinit-7-10-5, I notice some configure message as follows. I wonder whether it would improve the speed if I use PLASMA and ELPA as well as MAGMA? I find little message about ELPA　and PLASMA in the documents. Thanks! conf.log checking for ELPA support in specified libraries...

Hi, everyone. When I enable fallbacks and used cpu only, abinit-7-10-5 works well. But when I enable GPU, some errors occurred as follows. configure.ac: # configure file FC=mpiifort CC=mpiicc CXX=mpiicpc enable_mpi="yes" enable_mpi_io="yes" enable_debug="no" enable_opti...

Hi, everyone. I am an undergraduate, majoring in software engineering and interested in parallel computing. I want to test the scalability of this software thus need some large workloads as well as the test cases. Do anyone have large workloads or test cases for the scalability? I will upload my tes...

Hi, everyone, I am using abinit-7-10-5 As I felt difficult to build all the external libraries, including bigdft, atompaw, libxc and netcdf. I enable fallbacks, but the configure message shows that they are NOT bulit. Why? How to bulid them conveniently? Enclosing my config.ac and the configure.log....

Hi, everyone. I am a new user and build the abinit-7.10.5 MPI version. I dont know how to set the correct MPI process number. Is it relevant to the parameters in input files? For example, in the test case: abinit-7.10.5/tests/tutoparal/Input/tdfpt_03.files , why max nprocs=24 #SLAB ending TiO2 doubl...

Hi, everyone. I am using abinit-7-10-5, wondering how to make better configuration.
Thanks a lot !

As far as I remember, there is a small bug in the FFT initialization. If you have a GPU version of abinit, you should not make any FFT on CPU since it is far more efficient on GPU therefore you should not use fftw3. If you compile abinit without fftw3 and with cuda it should work. Try to set fftalg...

Hi, everyone. I am a new user to abinit. I successfully compiled abinit with fftw3.3.4 and cuda 7.5, as well as MPI support. When I ran the test in abinit7-10-5/tests/tutoparal/Input/tdfpt_01.files, an error occured as follows. configure.ac: # configure file FC=mpiifort CC=mpiicc CXX=mpiicpc enable_...