> To "make" the file, you use an editor (nothing more or less) and putthe file > in the directory where you are running the job. I have notlooked, but there > is probably something in w2web to do this. > N.B., the code does not use OMP anywhere (at present) so this will notdo > anything.
Just a small correction: If you are using the mkl, OMP_NUM_THREADS will have an effect in the diagonalization part of lapw1 (which is often the main part anyway). However, while OMP_NUM_THREADS = 2 is quite effective and speeds up the diagonalization significantly, =4 is far less efficient and = 6 is usually useless. PS: On a 6 core machine you should run ONLY 6 jobs at the same time (or 3 k-parallel jobs with OMP_NUM_THREADS=2) !!! Intels "hyperthreading", which mimics "12 processors" to you, should even be switched off (BIOS), because it will slow down the jobs. -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------
