<html><body><div style="color:#000; background-color:#fff; font-family:新宋体, nsimsun, sans-serif;font-size:13pt">Hi Zhu, There are lot s of topic about compiling openmp version of cp2k. Please search them in the forum. I don't think FC = ifort -FR -openmp -O0 is a proper way to compile openmp version. Normally, mpif90 is used here. Best wishes from Hong Kong, Sun </div></body></html>