[QE-users] Error -Intel Compiler- ubuntu 22.04
Hello I was compiling QE .7.0 with Intel Compiler( Intel Parallel Studio XE 2019 Update 5 Cluster Edition ) on Ubuntu version 22.04 but unfortunately I encountered the following error. Can anyone suggest a solution without downgrading the Ubuntu version to 20.04. Thanks for any reply I used the command:./configure MPIF90=mpiifort CC=mpiicc F90=ifort F77=mpiifort -enable-parallel I changed make.inthen make alland I faced the following error Error: compilation aborted for copy.c (code 2) make[1]: *** [../make.inc:19: copy.o] Error 2 make[1]: Leaving directory '/home/physchem-lab/qe-7.0-intel/UtilXlib' make: *** [Makefile:202: libutil] Error 1 --khouini fahime,PH.D student physical chemistry, university of zanjan ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Hubbard_occ()
Dear Iurii, You are right. I have to be certain about the correct use of features in the code. Maybe I am not doing so for Hubbard_occ?! It seems generating pseudopotentials with different occupations for Hubbard orbitals is a straightforward task for me, and then, by default the code reads it from pseudo, as mentioned in the userguide. Bests, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Tue, 6 Dec 2022 05:28:19 + Subject: Re: [QE-users] Hubbard_occ() I would try to download the latest QE version from Gitlab and try again. How do you benchmark whether the code behaves as expected or not? Do you have a reference with the older version of QE? Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Payami Shabestari Sent: Tuesday, December 6, 2022 4:22:32 AM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Hubbard_occ() Dear Iurii, The errors mentioned in previous post was a "gcc" problem and solved; please ignore it. I applied the bugfixes in the mentioned links, but nothing new results happened! The fixes was all about the "-ve" and "+ve" values for Hubbard_occ. One other question: I am not a professional user of gitlab, and I do not know how to apply the bugfixes on the fly by using something like "patch" command. Could anybody please help me in this respect? Bests, Mahmoud https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Payami Shabestari Sent: Monday, December 5, 2022 4:32:05 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Hubbard_occ() Dear Iurii, Hi. Thank you so much for your kind prompt response. I used the development version of PW at gitlab, but encountered the following error message: === In file included from /usr/include/bits/floatn.h(119), from /usr/include/stdio.h(406), from copy.c(3): /usr/include/bits/floatn-common.h(214): error: invalid combination of type specifiers typedef float _Float32; ^ +++= Could you please mention which files of 7.1 should be replaced from gitlab to fix the problem? Thank you in advance. Best regards, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Mon, 5 Dec 2022 14:50:14 + Subject: Re: [QE-users] Hubbard_occ() > I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ. There is a bug in QE-7.1. It has been fixed in the development version on Gitlab about a month ago. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Mahmoud Payami Shabestari via users Sent: Monday, December 5, 2022 3:48:03 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Hubbard_occ() Dear All, I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ. Any comment is highly appreciated. Bests, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Hubbard_occ()
I would try to download the latest QE version from Gitlab and try again. How do you benchmark whether the code behaves as expected or not? Do you have a reference with the older version of QE? Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Payami Shabestari Sent: Tuesday, December 6, 2022 4:22:32 AM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Hubbard_occ() Dear Iurii, The errors mentioned in previous post was a "gcc" problem and solved; please ignore it. I applied the bugfixes in the mentioned links, but nothing new results happened! The fixes was all about the "-ve" and "+ve" values for Hubbard_occ. One other question: I am not a professional user of gitlab, and I do not know how to apply the bugfixes on the fly by using something like "patch" command. Could anybody please help me in this respect? Bests, Mahmoud https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Payami Shabestari Sent: Monday, December 5, 2022 4:32:05 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Hubbard_occ() Dear Iurii, Hi. Thank you so much for your kind prompt response. I used the development version of PW at gitlab, but encountered the following error message: === In file included from /usr/include/bits/floatn.h(119), from /usr/include/stdio.h(406), from copy.c(3): /usr/include/bits/floatn-common.h(214): error: invalid combination of type specifiers typedef float _Float32; ^ +++= Could you please mention which files of 7.1 should be replaced from gitlab to fix the problem? Thank you in advance. Best regards, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Mon, 5 Dec 2022 14:50:14 + Subject: Re: [QE-users] Hubbard_occ() > I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading > the occupation from pseudopotential. It seems that it is not functioning > yet?! I get the same results for different values of Hubbard_occ. There is a bug in QE-7.1. It has been fixed in the development version on Gitlab about a month ago. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Mahmoud Payami Shabestari via users Sent: Monday, December 5, 2022 3:48:03 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Hubbard_occ() Dear All, I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ. Any comment is highly appreciated. Bests, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Hubbard_occ()
Dear Iurii, The errors mentioned in previous post was a "gcc" problem and solved; please ignore it. I applied the bugfixes in the mentioned links, but nothing new results happened! The fixes was all about the "-ve" and "+ve" values for Hubbard_occ. One other question: I am not a professional user of gitlab, and I do not know how to apply the bugfixes on the fly by using something like "patch" command. Could anybody please help me in this respect? Bests, Mahmoud https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Payami Shabestari Sent: Monday, December 5, 2022 4:32:05 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Hubbard_occ() Dear Iurii, Hi. Thank you so much for your kind prompt response. I used the development version of PW at gitlab, but encountered the following error message: === In file included from /usr/include/bits/floatn.h(119), from /usr/include/stdio.h(406), from copy.c(3): /usr/include/bits/floatn-common.h(214): error: invalid combination of type specifiers typedef float _Float32; ^ +++= Could you please mention which files of 7.1 should be replaced from gitlab to fix the problem? Thank you in advance. Best regards, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Mon, 5 Dec 2022 14:50:14 + Subject: Re: [QE-users] Hubbard_occ() > I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ. There is a bug in QE-7.1. It has been fixed in the development version on Gitlab about a month ago. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Mahmoud Payami Shabestari via users Sent: Monday, December 5, 2022 3:48:03 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Hubbard_occ() Dear All, I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ. Any comment is highly appreciated. Bests, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] [QE-GPU] GTX 1650
Dear all, Is it possible to run QE-GPU on Nvidia GTX 1650? Best regards, Marko Boskovic University of Belgrade ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Hubbard_occ()
> Could you please mention which files of 7.1 should be replaced from gitlab to > fix the problem? https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Payami Shabestari Sent: Monday, December 5, 2022 4:32:05 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Hubbard_occ() Dear Iurii, Hi. Thank you so much for your kind prompt response. I used the development version of PW at gitlab, but encountered the following error message: === In file included from /usr/include/bits/floatn.h(119), from /usr/include/stdio.h(406), from copy.c(3): /usr/include/bits/floatn-common.h(214): error: invalid combination of type specifiers typedef float _Float32; ^ +++= Could you please mention which files of 7.1 should be replaced from gitlab to fix the problem? Thank you in advance. Best regards, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Mon, 5 Dec 2022 14:50:14 + Subject: Re: [QE-users] Hubbard_occ() > I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading > the occupation from pseudopotential. It seems that it is not functioning > yet?! I get the same results for different values of Hubbard_occ. There is a bug in QE-7.1. It has been fixed in the development version on Gitlab about a month ago. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Mahmoud Payami Shabestari via users Sent: Monday, December 5, 2022 3:48:03 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Hubbard_occ() Dear All, I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ. Any comment is highly appreciated. Bests, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Hubbard_occ()
Dear Iurii, Hi. Thank you so much for your kind prompt response. I used the development version of PW at gitlab, but encountered the following error message: === In file included from /usr/include/bits/floatn.h(119), from /usr/include/stdio.h(406), from copy.c(3): /usr/include/bits/floatn-common.h(214): error: invalid combination of type specifiers typedef float _Float32; ^ +++= Could you please mention which files of 7.1 should be replaced from gitlab to fix the problem? Thank you in advance. Best regards, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Mon, 5 Dec 2022 14:50:14 + Subject: Re: [QE-users] Hubbard_occ() > I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ. There is a bug in QE-7.1. It has been fixed in the development version on Gitlab about a month ago. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Mahmoud Payami Shabestari via users Sent: Monday, December 5, 2022 3:48:03 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Hubbard_occ() Dear All, I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ. Any comment is highly appreciated. Bests, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Hubbard_occ()
> I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading > the occupation from pseudopotential. It seems that it is not functioning > yet?! I get the same results for different values of Hubbard_occ. There is a bug in QE-7.1. It has been fixed in the development version on Gitlab about a month ago. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Mahmoud Payami Shabestari via users Sent: Monday, December 5, 2022 3:48:03 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Hubbard_occ() Dear All, I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ. Any comment is highly appreciated. Bests, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Hubbard_occ()
Dear All, I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ. Any comment is highly appreciated. Bests, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
