<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Hello, <div><br></div><div>While using ONCV potentials for a pw.x scf calculation, I noticed that QE compiled for GPUs (in this case 7.2 but I believe true for 7.3 as well) fails to read SG15 ONCV pseudopotentials. </div><div>The same version of pw.x compiled for CPUs has no such problem reading the PPs ((once the value of index=“N”, N>9 that has been discussed before is fixed). </div><div>I get the following output:</div><div><br></div><div><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#ffffff"> </font>end of file reached, tag PP_HEADER not found</span></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"> end of file reached, tag not found</span></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"> end of file reached, tag PP_MESH not found</span></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"> end of file reached, closing tag not found</span></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">…</span></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">0</span><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">1</span></span></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; min-height: 16px;"><span style="background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures"></span><br></span></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></span></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures">Error in routine set_dft_from_name (2):</span></span></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures">conflicting values for iexch</span></span></p><p style="margin: 0px; font-stretch: normal; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">
</span></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></span></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures;"><br></span></span></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures;">The Pseudopotentials are obtained from </span></span><a href="http://www.quantum-simulation.org/potentials/sg15_oncv/">http://www.quantum-simulation.org/potentials/sg15_oncv/</a></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><br></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">I see it for both scalar relativistic and fully relativistic pseudo potentials. The specific pseudpotentials for which it failed are</p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; font-size: 14px; line-height: normal; font-family: "Andale Mono"; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);">Br_ONCV_PBE-1.2.upf</span></p>
<p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="background-color: rgb(255, 255, 255);"><span style="font-family: "Andale Mono"; font-size: 14px;">Br_ONCV_PBE_FR-1.0.upf</span> </span></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><br></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">Could you please let me know if you have any idea why? I will be happy to share the build info if you need it. </p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><br></p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">Thanks, </p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">Soham Ghosh</p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">HPC performance engineer,</p><p style="margin: 0px; font-style: normal; font-variant-caps: normal; font-stretch: normal; line-height: normal; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;">NERSC at LBL</p></div></body></html>