If you want to run siesta in parallel you cannot use gfortran directly. Mpif90 in openmpi should be used instead, as the creation of mpif90 requires a more "strong" compiler, e.g. Intel C and fortran compiler and PGI compiler. Using these compilers may lead to better performance in computation efficiency.
Furthermore, the mathlib needed by siesta (such as BLAS or BLACS) should be compiled with these compilers. I suggest you to use Intel compiler, openmpi and MKL lib for siesta to obtain better performance in Intel-based computers. -----邮件原件----- 发件人: [email protected] [mailto:[email protected]] 代表 Neranjan Perera 发送时间: 2011年7月8日 22:05 收件人: [email protected] 主题: [SIESTA-L] paralllel configuration Dear Siesta users, I do want to install the parallel version of siesta. In my computer I have gfortran and openmpi installed. When compiling -BLAS -BLACS -Scalapack -Siesta as specified in http://www.mail-archive.com/[email protected]/msg02733.html , Do I need to use the wrapper compilers (mpi compilers like mpif90,mpicc.. .. like notified in the above link ? Or can I use gfortran compiler ? Thank you very much and I appreciate the help given. Regards, Neranjan
