<div dir="ltr">Hello,<br><br>Specifying ELPA kernel = GPU under &GLOBAL/ELPA_KERNEL causes an error at the beginning of scf cycle. Looking into the code, I notice that cp2k calls ELPA via api as follows:<br><span style="font-family: courier new, monospace;"><br>elpa_solve_evp_real_2stage_double(n, neig, m_noqr, n_rows, eval_noqr, v_noqr, n_rows, nblk, n_cols, &<br>                                                             comm_row, comm_col, group, &<br>                                                             elpa_kernel, &<br>                                                             useQR=.FALSE.)</span><br><br>However, ELPA documentation suggests that a useGPU logical variable should be supplied in order to initiate a GPU kernel. Therefore, the call should be modified as follows:<br><span style="font-family: courier new, monospace;"><br>elpa_solve_evp_real_2stage_double(n, neig, m_noqr, n_rows, eval_noqr, v_noqr, n_rows, nblk, n_cols, &<br>                                                             comm_row, comm_col, group, &<br>                                                             elpa_kernel, &<br>                                                             useQR=.FALSE.<span style="color: rgb(255, 0, 0);">, useGPU=gpuflag</span>)</span><br><br>where gpuflag is a logical variable (.TRUE. if ELPA_KERNEL = GPU, .FALSE. otherwise)<br><br>Regards,<br>Cho <br></div>