reza.... at gmail.com
Sat Feb 18 03:54:46 UTC 2017
Yes, Symm can affect performance. I think software in conjunction with hardware is very important. For a big cluster, the best code is different from a SMP. Every one should test what is the best choose for his system/network. I agree that other things are also important in choosing the code, but speed is also very important. Some codes run very fast on SMP, but have very bad performance on big clusters. My test was for 40 core SMP.
At first of this discussion,I guessed that the large different time between GGA and Hybrid goes to libint compilation. Note that this difference is very higher than 10 times!!!! See former files for 2scf cycle and optimized scf blyp.
More information about the CP2K-user