[AMBER] AMBER 14 DPFP single energy calculations inconsistent

From: R.G. Mantell <rgm38.cam.ac.uk>
Date: Mon, 26 Jan 2015 14:42:55 +0000


I am having some problems with pmemd.cuda_DPFP in AMBER 14 and also
seeing the same problems in AMBER 12 with DPDP and SPDP precision
models. I have some input for which a single energy calculation does not
yield the same energy each time I run it. Looking at min.out, it seems
that it is the EGB component which gives a different value each time.
This does not occur when using SPFP or the CPU version of AMBER. I do
not see this problem when using input for other systems. I have tried
the calculation on a Tesla K20m GPU and a GeForce GTX TITAN Black GPU
using several different versions of the CUDA toolkit. I see the same
problem with both igb=1 and igb=2. The input which causes the problem
can be found here: http://www-wales.ch.cam.ac.uk/rosie/nucleosome_input/

Does anybody have any ideas on what the problem could be?



AMBER mailing list
Received on Mon Jan 26 2015 - 07:00:02 PST
Custom Search