[AMBER] CPU versus GPU Divergent Minimizations

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Thu, 24 Dec 2020 03:22:37 -0500

Dear Amber Community,

I noticed when minimizing my system with Sander or PMEMD on CPUs, the energies agreed very closely, and the structure relaxed smoothly. However, using the identical input files, but submitting to GPUs to use PMEMD.cuda, the structure did not relax, became horribly disfigured, and the minimization terminated early. I am new to the list (and Amber), and I do not know if attachments or figures are allowed in postings. But, I would be more than glad to share my files so others can reproduce and solve this issue.

Best regards,
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Received on Thu Dec 24 2020 - 00:30:02 PST
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