<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<div class="moz-cite-prefix">Hi,<br>
<br>
I think this is the same issue as:<br>
<a class="moz-txt-link-freetext" href="https://gitlab.com/gromacs/gromacs/-/issues/4616">https://gitlab.com/gromacs/gromacs/-/issues/4616</a><br>
<br>
A fix has been merged to the release-2022 branch and will be part
of the 2022.4 release.<br>
<br>
Cheersm<br>
<br>
Berk<br>
<br>
<br>
On 2022-10-14 7:12 , Igor Leontyev wrote:<br>
</div>
<blockquote type="cite"
cite="mid:BYAPR08MB4230A7493E8E4C61687B7C7EA0249@BYAPR08MB4230.namprd08.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<p data-sourcepos="2:1-2:289" dir="auto" class="ContentPasted0">Dear
gmx developers,</p>
<p data-sourcepos="2:1-2:289" dir="auto" class="ContentPasted0"><br>
</p>
<p data-sourcepos="2:1-2:289" dir="auto" class="ContentPasted0">Simulation
of the Relative Free Energy on GPUs (using gmx 2020-2022.3)
gives dramatically different results between BAR and TI
(Thermodynamic Integration) methods. The problem is observed
in all tested mutations even in the simplest 1-atom mutation
of Acetone->Acetamide in Water with PME:</p>
<p data-sourcepos="2:1-2:289" dir="auto" class="ContentPasted0"><br>
</p>
<p data-sourcepos="4:1-4:58" dir="auto" class="ContentPasted0">GPU
results: BAR -173.70 +/- 0.12 TI -181.7074 +/- 0.1501</p>
<p data-sourcepos="6:1-6:58" dir="auto" class="ContentPasted0">cpu
results: BAR -181.42 +/- 0.10 TI -181.5248 +/- 0.1512</p>
<p data-sourcepos="6:1-6:58" dir="auto" class="ContentPasted0"><br>
</p>
<p data-sourcepos="8:1-8:119" dir="auto" class="ContentPasted0">As
you can see the BAR results disagree between GPU and cpu
computations while TI results are in the perfect agreement.</p>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Sincerely,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Igor Leontyev<br>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
</blockquote>
<br>
</body>
</html>