ABINIT Discussion Forums

Hello. I tested with gpu test group and the tests all are shown as fail. But looking into the files reveal that except for 4th test, 3 first ones have many differences between very small numbers like 1e-30 . The 4th test has larger error, the pressure tensor is different in the 3rd digit. What is al...

Thank you for suggestions. I compiled magma 1.5.0 and 1.2.1 and abinit 7.8.2 with intel 13.0.1, gcc 4.6 and 4.8 and cuda 6.0 and 6.5 in different combinations. Also replaced scalapack with lapack95. It does not improve anything. It looks like intel 13 fails very often in the tests with segfault, in ...

Hello. I get the same result with 7.8.2 +cuda+gfortran 4.6 +mkl+magma 1.5: in the respfn teph1 tutorial, it does not converge from the start. I had to set fftalg=112 to make it work at all, but then it does not converge within 800 iterations. If I set use_gpu_cuda=0 in the input file, it works. Here...