Hi, I try to compile the git master q-e on Ubuntu 20.04 using intel parallel studio xe/2020.1.102 cluster version. The hardware is a dual E5 * 2699v4 based machine. I tried with the following two different configure options:
$ ./configure --with-scalapack=intel MPIF90=mpiifort --enable-openmp or $ ./configure --with-scalapack=intel MPIF90=mpiifort For both cases, I set the (C|F)FLAGS to the following optimization level: -O3 -xHost. After the compilation, I try to test it with the example supplied here: http://levilentz.com/Codes/BNDTutorial.tar.gz. The test is based on the scf relax calculation from the above example, as following: $ mpirun -n 44 pw.x < relax.in > relax.out But I find that the version compiled with `--enable-openmp' is more time-consuming than the version without this option. So, I'm very confused whether should I set the`--enable-openmp' option for compiling q-e? Any hints for this problem will be highly appreciated? -- Hongyi Zhao <[email protected]> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
