Hi all, I have recently compiled QE in our cluster using mpich 1.2.7p1 for myrinet, using the pathscale compiler 2.4. Compilation went smoothly after the advice given by Lorenzo Paulatto and Paolo Giannozzi yesterday, and today I started benchmarking it for a small system on which I will have a lot of k-points (around 1700 because no symmetries are detected, and it's tetragonal SrTiO3). The time bewteen the end of the initialization of the calculation (starting mode="from scratch") and end of the first calculation step are much longer than the typical times for the subsequent davidson diagonalization steps (between 4-5 times longer):
#k-points 1st Davidson step (s) typical time for subsequent steps (s) 4 116 22 6 174 34 27 780 139 48 1355 240 Does anyone have any idea of why this happens? It doesn't happen for our compilation of siesta, for example. Any suggestions as to how to avoid this? I'll be glad to provide any further info that might be needed... Cheers, Marcos
