ABINIT Discussion Forums

Hi, all good now, from 10 mins - 1hr into < 1.5 mins, that is an ultimate huge Improvements! Maybe I have got to tweak my build further, however why was this cool feature not automatically optimized by Abinit Or something like Abinit defaults to fastest possible settings unless modified by the user?

Hi, I only have MPI threading, no threading in linear algebra. Below is my input file for geometry optimization, there is a lot of iterations here, first is iteration for energy convergence then the iteration in structure, but I can fairly check the LOG file and see clearly that the Iterations for e...

I compiled abinit8 with atlas and mpi, calculated my system consisting of 26 atoms and 100 bands on 16 threads, calculation time reached about 10min - 1 hr per iterations. Out of my frustrations, I did the same calculation in Quantum Espresso (compiled with the same library on the same pc), I calcul...

Hi, I will test as you suggested, I dont know why it was calculating with screen_coulomb_kernel function, I dont have that setting in the input file and I just used the PAW LDA from ABINIT source directory. My previous tests shows that GSL did not provide improvements but I will test again never the...

Hi, I found the Culprit and I was able to solve the LWORK parameter problem. What I found out is that abi_xheev.f90 was initiating the wrong LWORK, though the old code did work for some cases, but the way at which it is being set will not always be valid due to some unknown variation. The proper way...

It is good news then, hope to hear from it soon! BTW, my profiling shows that exponential operations took the 2nd longer routine, I would like to implement a new faster but still accurate exp() function that could be enabled from configuration by invoking abinit_flavor=aggressive Of course, the conf...

If you use the same parameter as teph*.in for trf2*.in then you would get an el-ph results. The data that you get is only dependent on the content (Parameters) of the *.in file and not on its name.

I have encountered a bug where it expected a complex number but received a double, it is found in abi_xheev.f90 abi_xheev.f90 ... real(dp),target, intent(inout) :: a(lda,*) ... call magmaf_zheevd(jobz,uplo,n,a,...) ... as I checked zheevd should receive a complex number in its fourth parameter from ...

Hi, what I mean is, the profiling showed that there are a lot of statistical hit for opernlb in the CPU, meaning, it is in the CPU longer than other routine, What I noticed is calculation of the Hamiltonian Total energy in the SCF is very slow, its not the convergence that is slow (I think its faste...

Hi, I have made a modification to Abinit Cuda code to enable Single Precision calculations by invoking: with_gpu_flavor=cuda-single from the Config File. However, I dont have all hardware in the world so If you could manage to make this code better, lets do it! I am attaching a file that contains th...

I profiled Abinit with oprofile and found out that too much time is consumed in operlb_ylm subroutine, I think this should be optimized. Here is the full result of the profiling: samples % image name symbol name 538427 19.7032 abinit opernlb_ylm_ 384452 14.0687 libm-2.20.so __ieee754_exp_avx 251850 ...

Hi, I would like to use the single precision calculation for GPU in Abinit, however, I get an error running with use_gpu_cuda This is the error Message --- !ERROR src_file: invars0.F90 src_line: 431 mpi_rank: 0 message: | Input variables use_gpu_cuda is on but abinit hasn't been built with (double p...

Magma was build through ...-lmkl_gnu_threads -lgomp ... However, Abinit is building checking for Fortran libraries of ..../4.9.2/../../.. -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lgfortran -lm -lquadmath -lpthread Resulting to this error [gpu][t02][np=1]: fldiff.pl fatal error: The...

3 years ago, I did a GW calculations for 24 atom system, I first did it in Abinit and it took me more than 8 hours unfinished GW calculation . (I think its taking huge time in solving the Self Energy Sigma?) My supervisors advised me to use VASP since that is what was installed in the Lab, I am the ...

Thank you for keeping up the CUDA support in Abinit, I have seen people having success on it! Can I please request for your Magma configuration of make.inc? I dont know if the problem is my configuration of magma, but as far as Magma compilation and testing, checks have been passed. Here is what I h...

I compiled Abinit 8.0.8b with the following configure options enable_mpi="yes" with_mpi_prefix="/home/user/MineOS/openmpi2" enable_gpu="yes" with_gpu_prefix="/usr/local/cuda" with_linalg_flavor="mkl+magma" with_linalg_libs="-L/home/user/MineOS/m...

great day! it's good to meet someone with similar investigations that I do, we can easily create a point defect using any crystal or molecular graphics software like macmoltplt, arguslab or so, personally I use VESTA, its more suitable for crystal structures, but up to until now, i dont know how to ...

gud day to users and developers of ABINIT. i would like to calculate a relaxed structure of a system composed of 50+ atoms with crystal defects like dislocation, point defect etc, so therefore there will be no defined unit cell, my question is, what does the input file look like for such calculation...