Dear users,
I run a large job with perfect orbital distribution over processors (exactly 20 orbitals per processor). As you can see in the data appended below, it takes approximately 25 seconds between SCF steps in the Gamma point run. For 2 k-points however, it takes approximately 125 seconds between SCF cycles (see below), which is 5 times the Gamma point time. This is confusing me because a 2 k-point job is technically 2 successive Gamma point jobs, so I was expecting the time between SCF steps to be around twice that of the Gamma point job. 5 times is way too high and I was wondering if there's anything I can do to circumvent this problem. Thanks! Gamma point Start of run 0.000 -------------- end of scf step 36.845 -------------- end of scf step 64.071 -------------- end of scf step 89.467 -------------- end of scf step 115.114 -------------- end of scf step 140.442 -------------- end of scf step 169.311 -------------- end of scf step 197.407 -------------- end of scf step 222.953 -------------- end of scf step 248.311 -------------- end of scf step 273.939 -------------- end of scf step 299.205 -------------- end of scf step 325.194 -------------- end of scf step 350.430 -------------- end of scf step 376.049 -------------- end of scf step 401.498 -------------- end of scf step 427.002 2 k-points Start of run 0.000 -------------- end of scf step 137.140 -------------- end of scf step 263.171 -------------- end of scf step 388.183 -------------- end of scf step 516.512 -------------- end of scf step 641.262 -------------- end of scf step 765.025 -------------- end of scf step 891.643 -------------- end of scf step 1016.512 -------------- end of scf step 1140.165 -------------- end of scf step 1264.910 -------------- end of scf step 1388.616 -------------- end of scf step 1512.917 -------------- end of scf step 1637.145 -------------- end of scf step 1761.197 -------------- end of scf step 1885.839 -------------- end of scf step 2009.728
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
