Hi Julie,
I believe I fixed this problem. The merge request is running and
you can verify the fix now by checking out the lbsr_merge branch.
Taisung
-----Original Message-----
From: Julie Harris <julie.harris.computchem.com>
Sent: Tuesday, March 22, 2022 1:18 PM
To: amber-developers.ambermd.org
Subject: [AMBER-Developers] Problems with neck parameters on GPU
Hi everybody, I wanted to report an issue I ran into in pmemd. I hesitate to
call this a bug, as I think it has something to do with compiler versions,
etc., but on my machine the igb7 and igb8 tests in pmemd on the GPU fail.
After some investigation this appears to be due to the neckMaxPos and
neckMaxVal arrays not being passed correctly to the GPU code. It seems that
the fortran code is not arranging the numbers in memory in the order that
the c++ code expects, so passing a pointer to the initial element of the
array and using pointer math to load the data fails. It does not appear to
be a column-vs-row arrangement issue, rather the fortran code seems to
arrange the values in some arbitrary order. When I wrote new functions to
pass these arrays element by element the tests succeeded again. I am using
gfortran and g++ versions 9.4.0 and cuda version 11.4. I am not sure what
the best approach to fixing this would be, so I was raising the issue here.
--
*Julie Anne Harris | **Manager of Product Development, Drug Design*
*ComputChem* | 1100 Wicomico St, Baltimore, MD 21230, USA
*e:* julie.harris.computchem.com | *w:* ComputChem.com
*l: *www.linkedin.com/in/julie-harris-2b244b21a
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Received on Tue Mar 22 2022 - 11:00:03 PDT
