ABINIT Discussion Forums

now I use abinit 7.0 . When I do the calculation of platinum, I get the following warning: ITER STEP NUMBER 1 scfcv : 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 cgwf.F90:588:WARNING New trial energy at line 3 = -6.142106E-01 is higher than former = -6.214122E-01 cgwf.F90:588:...

I have the analogical problem with backward fourier transform, but using large acell (~15; even for one molecule H2). I can program on CUDA C++ but compile my progs only under windows platform (I'm not a Linuxoid ). I could try to solve the problem with FTT on CUDA (in CuFTT lib). I need the code th...

Simple addition of compiler flags is not enough. I read about it.

hello, I have successfully installed the magma in two ways. try delete this:
LIBMAGMA = /home/magniff/Desktop/downloads/magma_1.1.0/lib/magma.a
LIBMAGMABLAS = /home/magniff/Desktop/downloads/magma_1.1.0/lib/magmablas.a
These lines were commented in my "make file".

hello, I have installed the abinit 6.12.2 with magma 1.1 and I get an error: Segmentation fault (signal 11). my magma tests are successfully worked but there are minor limitations associated with small GPU memory (1 Gb). I would have thought that this limitation is to blame, if not would receive thi...

That You think about my errors in some tests?

files containing my tests, can be found here https://www.yousendit.com/download/T2dk ... bUJqQThUQw File expiration date: February 15, 2012

I have made the tests (built-in, cpu, fast and gpu). But I could not upload my files (43Mb) here (The extension is not allowed.). Сan You give me your e-mail?

hmm... I tried this: export LD_LIBRARY_PATH=/usr/local/cuda/lib64 and export C_INCLUDE_PATH=/usr/local/cuda/include but it didn't help. Then I did ./configure... I get this: checking cuda_runtime_api.h usability... yes checking cuda_runtime_api.h presence... yes checking for cuda_runtime_api.h... ye...

Hello, then I use abinit with cuda for t11.in (for H2 from Examples) I get in log this: ERROR while fft work_gpu ==> fofr: CUFFT_EXEC_FAILED and the program does not complete the calculation. Abinit was successfully installed at options: ./configure --enable-mpi FC=mpif90 --enable-gpu --with-gpu-fla...