asedova

I can run any tests; I really want this to be fixed because we have great hopes for running very large datasets on Summit, especially with the burstbuffer and large...

@dmiller423 this is the first time I have tried to build hhsuite on Summit, our IBMAC922. The previous release (3.1) was not compatible with ppc64 (I tried, it fails with...

@milot-mirdita @dmiller423 I added a print statement in the v_max function on line 430 and it returns an infinite number of ints all having value 64511. So we definitely have...

@milot-mirdita @dmiller423 One of our simd experts has been looking at the code and it seems that part of the problem is the shift left vector instruction. In Altivec it...

@martin-steinegger @milot-mirdita @dmiller423 would it be possible to set up a conference call so we can discuss what to do next about the ppc/Summit hhsuite bugs? Joseph has done an...

Ah ok. I am still not getting the tests to all pass, but that may be because I butchered the file (trying to test on login node and don't have...

Just got a chance to try the new version. NaNs continue: ``` McWeeny: Deviation of idempotency 8.09653177 McWeeny: Deviation of idempotency 896.24527598 McWeeny: Deviation of idempotency**************** Energy with the initial...

Same behavior with reference netlib only for all blas.

Ok, so it seems this doesn't happen with gcc 7.5 on our system. But something about gcc 9 is causing it. So far all tests I have run have passed...

You can see in N2_t01.inp where the SCF values don't seem to move at all: ``` 28 P_Mix/Diag. 0.40E+00 0.0 1.13531904 -20.9600112749 5.70E-03 29 P_Mix/Diag. 0.40E+00 0.0 1.13530965 -20.9656900663 -5.68E-03...