Re: [Wien] Requesting your help in "running qtl in parallel mode"
The WIEN2k version 21.1 has "x qtl -p" bugs. I used to have a temporary qtlpara_lapw.patch and x_lapw.patch for that. However, the patches have been replaced by the latest WIEN2k (version 23.2) having the permanent fixes. On the WIEN2k updates page [1], you should see the descriptions about the qtl parallel calculation bug fixes: *VERSION_23.2*: 8.3.2023: qtlpara_lapw: missing label "single" defined *VERSION_23*: 19.1.2023: qtlpara_lapw: set so added x_lapw: * x qtl runs automatically "x lapw2 -fermi" first [1] http://www.wien2k.at/reg_user/updates/ Kind Regards, Gavin WIEN2k user On 3/10/2024 7:11 AM, Pranjal Nandi wrote: Dear WIEN2K Community, It would be helpful if someone could please help me with the following as I am using up too much time in doing serial calculation as the TELNES is not working in parallel mode. In serial mode, everything is working fine. In parallel mode, SCF runs well, Optic package runs well (version 21.1). But when I run x qtl -p -telnes (from w2web), I get the following error running QTL in parallel mode calculating QTL's from parallel vectors so: Undefined variable. 0.035u 0.043s 0:00.09 77.7% 0+0k 0+24io 0pf+0w error: command /home/WIEN2k/WIEN2k/qtlpara qtl.def failed I checked the forum too and found the following suitable threads. Looks like everything is fine with my files (maybe something I am unable to spot) http://zeus.theochem.tuwien.ac.at/pipermail/wien/2021-May/031757.html (the thread looks incomplete) https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21125.html (I should check set so in the qtlpara_lapw and also run x lapw2 -fermi (-p)? I am asking because I use the w2web and in that there is no x lapw2 -fermi (-p) in the TELNES pack, there is one in Optics, which once I tried first and then ran TELNES but the same error happened) https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html (vec2old_lapw -p -local $so -$updn is already mentioned in the qtlpara_lapw file in the root folder) I have attached some of the relevant files. Please let me know if you need more information. It would be helpful if you could kindly guide me on the right track. Thank you and with regards, Pranjal Nandi Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informació confidencial o protegida legalment i s’adreça exclusivament a la persona o entitat destinatària. Si no consteu com a destinatari final o no teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts que hi pugui haver. Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener información confidencial o legalmente protegida y está exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no está autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener. This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, please inform the sender of this and eliminate the message and any attachments it carries from your account. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Requesting your help in "running qtl in parallel mode"
I can only suggest to update to the latest version. Am 10.03.2024 um 14:11 schrieb Pranjal Nandi: Dear WIEN2K Community, It would be helpful if someone could please help me with the following as I am using up too much time in doing serial calculation as the TELNES is not working in parallel mode. In serial mode, everything is working fine. In parallel mode, SCF runs well, Optic package runs well (version 21.1). But when I run x qtl -p -telnes (from w2web), I get the following error running QTL in parallel mode calculating QTL's from parallel vectors so: Undefined variable. 0.035u 0.043s 0:00.09 77.7% 0+0k 0+24io 0pf+0w error: command /home/WIEN2k/WIEN2k/qtlpara qtl.def failed I checked the forum too and found the following suitable threads. Looks like everything is fine with my files (maybe something I am unable to spot) http://zeus.theochem.tuwien.ac.at/pipermail/wien/2021-May/031757.html (the thread looks incomplete) https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21125.html (I should check set so in the qtlpara_lapw and also run x lapw2 -fermi (-p)? I am asking because I use the w2web and in that there is no x lapw2 -fermi (-p) in the TELNES pack, there is one in Optics, which once I tried first and then ran TELNES but the same error happened) https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html (vec2old_lapw -p -local $so -$updn is already mentioned in the qtlpara_lapw file in the root folder) I have attached some of the relevant files. Please let me know if you need more information. It would be helpful if you could kindly guide me on the right track. Thank you and with regards, Pranjal Nandi Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informació confidencial o protegida legalment i s’adreça exclusivament a la persona o entitat destinatària. Si no consteu com a destinatari final o no teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts que hi pugui haver. Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener información confidencial o legalmente protegida y está exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no está autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener. This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, please inform the sender of this and eliminate the message and any attachments it carries from your account. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Requesting your help in "running qtl in parallel mode"
Dear WIEN2K Community, It would be helpful if someone could please help me with the following as I am using up too much time in doing serial calculation as the TELNES is not working in parallel mode. In serial mode, everything is working fine. In parallel mode, SCF runs well, Optic package runs well (version 21.1). But when I run x qtl -p -telnes (from w2web), I get the following error running QTL in parallel mode calculating QTL's from parallel vectors so: Undefined variable. 0.035u 0.043s 0:00.09 77.7% 0+0k 0+24io 0pf+0w error: command /home/WIEN2k/WIEN2k/qtlpara qtl.def failed I checked the forum too and found the following suitable threads. Looks like everything is fine with my files (maybe something I am unable to spot) http://zeus.theochem.tuwien.ac.at/pipermail/wien/2021-May/031757.html (the thread looks incomplete) https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21125.html (I should check set so in the qtlpara_lapw and also run x lapw2 -fermi (-p)? I am asking because I use the w2web and in that there is no x lapw2 -fermi (-p) in the TELNES pack, there is one in Optics, which once I tried first and then ran TELNES but the same error happened) https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html (vec2old_lapw -p -local $so -$updn is already mentioned in the qtlpara_lapw file in the root folder) I have attached some of the relevant files. Please let me know if you need more information. It would be helpful if you could kindly guide me on the right track. Thank you and with regards, Pranjal Nandi Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informacio confidencial o protegida legalment i s’adreca exclusivament a la persona o entitat destinataria. Si no consteu com a destinatari final o no teniu l’encarrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts que hi pugui haver. Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener informacion confidencial o legalmente protegida y esta exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no esta autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener. This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, please inform the sender of this and eliminate the message and any attachments it carries from your account. Qtl files.tar.xz Description: Qtl files.tar.xz ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
