preliminary tests have shown that FFTW runs very fast with PGI. Since this is a basic computing part of NAMD, I would expect a good performance for the whole code.
But alas, until now I have not managed to compile the code for a smooth run. Yet a couple of different compilers from other vendors had no problem with it.
Without further options I get “C++ runtime abort: internal error: static object marked for destruction more than once”. I have seen this message on the fixed-problem list for version 6.2.5 but even this version didn’t solve the problem.
We are running SLES 10 on AMD Opteron, PGI 6.2.5
Has anybody a workaround or a fix for this problem?