Re: [QE-users] Turbo_eels.x crashing for bulk MoS2
Thank you for your time. Please let me know if you find anything. I will try QE-7.2 as well. Regards From: Timrov Iurii Sent: Friday, June 30, 2023 2:16 PM To: Elio Physics ; Quantum Espresso users Forum Subject: Re: Turbo_eels.x crashing for bulk MoS2 Ok thanks! Please try also QE v7.2 just to be sure. Greetings, 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: Elio Physics Sent: Friday, June 30, 2023 6:12:46 PM To: Quantum Espresso users Forum; Timrov Iurii Subject: Re: Turbo_eels.x crashing for bulk MoS2 Dear Iurri, Thanks for your quick reply. I am using QE-7.1. I am not sure it is related to the version of QE. In any case, I will send through a shared folder the input and output files. Maybe, there is something I missed. regards From: users on behalf of Timrov Iurii via users Sent: Friday, June 30, 2023 12:05 PM To: Quantum Espresso users Forum Subject: Re: [QE-users] Turbo_eels.x crashing for bulk MoS2 Dear Elie, Which version of Quantum ESPRESSO are you using? Please try the latest one v7.2. If the problem is still there, please report the input and output files (via a shared folder, not attachment). Cheers, 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 Elio Physics Sent: Friday, June 30, 2023 3:59:37 PM To: Quantum Espresso users Forum Subject: [QE-users] Turbo_eels.x crashing for bulk MoS2 Dear all, I am trying to run the turbo_eels.x executable for bulk MoS2. In the scf caluclation , I have included the van der Waals corrections as vdw_corr='DFT-D'. However the EE;LS calculation crashes with a segmentation fault error: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource turbo_eels.x 01007713 Unknown Unknown Unknown libpthread-2.19.s 7FFFE4CF0870 Unknown Unknown Unknown turbo_eels.x 00A41549 london_module_mp_ 291 mm_dispersion.f90 turbo_eels.x 0069F071 summary_ 266 summary.f90 turbo_eels.x 005B5F0D init_run_ 75 init_run.f90 turbo_eels.x 0045B329 lr_run_nscf_ 73 lr_run_nscf.f90 turbo_eels.x 0040B920 MAIN__ 92 lr_eels_main.f90 turbo_eels.x 0040B822 Unknown Unknown Unknown libc-2.19.so 7FFFE426FB25 __libc_start_main Unknown Unknown turbo_eels.x 0040B729 Unknown Unknown Unknown which signals an error related to the dispersion flag. I am sure I have run some of these calculations in the past and I did not have any problem. Any help is appreciated Thanks in advance Elie Moujaes Federal university of Rondonia Porto velho Brazil ___ 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] Turbo_eels.x crashing for bulk MoS2
Ok thanks! Please try also QE v7.2 just to be sure. Greetings, 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: Elio Physics Sent: Friday, June 30, 2023 6:12:46 PM To: Quantum Espresso users Forum; Timrov Iurii Subject: Re: Turbo_eels.x crashing for bulk MoS2 Dear Iurri, Thanks for your quick reply. I am using QE-7.1. I am not sure it is related to the version of QE. In any case, I will send through a shared folder the input and output files. Maybe, there is something I missed. regards From: users on behalf of Timrov Iurii via users Sent: Friday, June 30, 2023 12:05 PM To: Quantum Espresso users Forum Subject: Re: [QE-users] Turbo_eels.x crashing for bulk MoS2 Dear Elie, Which version of Quantum ESPRESSO are you using? Please try the latest one v7.2. If the problem is still there, please report the input and output files (via a shared folder, not attachment). Cheers, 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 Elio Physics Sent: Friday, June 30, 2023 3:59:37 PM To: Quantum Espresso users Forum Subject: [QE-users] Turbo_eels.x crashing for bulk MoS2 Dear all, I am trying to run the turbo_eels.x executable for bulk MoS2. In the scf caluclation , I have included the van der Waals corrections as vdw_corr='DFT-D'. However the EE;LS calculation crashes with a segmentation fault error: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource turbo_eels.x 01007713 Unknown Unknown Unknown libpthread-2.19.s 7FFFE4CF0870 Unknown Unknown Unknown turbo_eels.x 00A41549 london_module_mp_ 291 mm_dispersion.f90 turbo_eels.x 0069F071 summary_ 266 summary.f90 turbo_eels.x 005B5F0D init_run_ 75 init_run.f90 turbo_eels.x 0045B329 lr_run_nscf_ 73 lr_run_nscf.f90 turbo_eels.x 0040B920 MAIN__ 92 lr_eels_main.f90 turbo_eels.x 0040B822 Unknown Unknown Unknown libc-2.19.so 7FFFE426FB25 __libc_start_main Unknown Unknown turbo_eels.x 0040B729 Unknown Unknown Unknown which signals an error related to the dispersion flag. I am sure I have run some of these calculations in the past and I did not have any problem. Any help is appreciated Thanks in advance Elie Moujaes Federal university of Rondonia Porto velho Brazil ___ 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] Turbo_eels.x crashing for bulk MoS2
Dear Iurri, Thanks for your quick reply. I am using QE-7.1. I am not sure it is related to the version of QE. In any case, I will send through a shared folder the input and output files. Maybe, there is something I missed. regards From: users on behalf of Timrov Iurii via users Sent: Friday, June 30, 2023 12:05 PM To: Quantum Espresso users Forum Subject: Re: [QE-users] Turbo_eels.x crashing for bulk MoS2 Dear Elie, Which version of Quantum ESPRESSO are you using? Please try the latest one v7.2. If the problem is still there, please report the input and output files (via a shared folder, not attachment). Cheers, 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 Elio Physics Sent: Friday, June 30, 2023 3:59:37 PM To: Quantum Espresso users Forum Subject: [QE-users] Turbo_eels.x crashing for bulk MoS2 Dear all, I am trying to run the turbo_eels.x executable for bulk MoS2. In the scf caluclation , I have included the van der Waals corrections as vdw_corr='DFT-D'. However the EE;LS calculation crashes with a segmentation fault error: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource turbo_eels.x 01007713 Unknown Unknown Unknown libpthread-2.19.s 7FFFE4CF0870 Unknown Unknown Unknown turbo_eels.x 00A41549 london_module_mp_ 291 mm_dispersion.f90 turbo_eels.x 0069F071 summary_ 266 summary.f90 turbo_eels.x 005B5F0D init_run_ 75 init_run.f90 turbo_eels.x 0045B329 lr_run_nscf_ 73 lr_run_nscf.f90 turbo_eels.x 0040B920 MAIN__ 92 lr_eels_main.f90 turbo_eels.x 0040B822 Unknown Unknown Unknown libc-2.19.so 7FFFE426FB25 __libc_start_main Unknown Unknown turbo_eels.x 0040B729 Unknown Unknown Unknown which signals an error related to the dispersion flag. I am sure I have run some of these calculations in the past and I did not have any problem. Any help is appreciated Thanks in advance Elie Moujaes Federal university of Rondonia Porto velho Brazil ___ 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] Turbo_eels.x crashing for bulk MoS2
Dear Elie, Which version of Quantum ESPRESSO are you using? Please try the latest one v7.2. If the problem is still there, please report the input and output files (via a shared folder, not attachment). Cheers, 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 Elio Physics Sent: Friday, June 30, 2023 3:59:37 PM To: Quantum Espresso users Forum Subject: [QE-users] Turbo_eels.x crashing for bulk MoS2 Dear all, I am trying to run the turbo_eels.x executable for bulk MoS2. In the scf caluclation , I have included the van der Waals corrections as vdw_corr='DFT-D'. However the EE;LS calculation crashes with a segmentation fault error: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource turbo_eels.x 01007713 Unknown Unknown Unknown libpthread-2.19.s 7FFFE4CF0870 Unknown Unknown Unknown turbo_eels.x 00A41549 london_module_mp_ 291 mm_dispersion.f90 turbo_eels.x 0069F071 summary_ 266 summary.f90 turbo_eels.x 005B5F0D init_run_ 75 init_run.f90 turbo_eels.x 0045B329 lr_run_nscf_ 73 lr_run_nscf.f90 turbo_eels.x 0040B920 MAIN__ 92 lr_eels_main.f90 turbo_eels.x 0040B822 Unknown Unknown Unknown libc-2.19.so 7FFFE426FB25 __libc_start_main Unknown Unknown turbo_eels.x 0040B729 Unknown Unknown Unknown which signals an error related to the dispersion flag. I am sure I have run some of these calculations in the past and I did not have any problem. Any help is appreciated Thanks in advance Elie Moujaes Federal university of Rondonia Porto velho Brazil ___ 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] Turbo_eels.x crashing for bulk MoS2
Dear all, I am trying to run the turbo_eels.x executable for bulk MoS2. In the scf caluclation , I have included the van der Waals corrections as vdw_corr='DFT-D'. However the EE;LS calculation crashes with a segmentation fault error: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource turbo_eels.x 01007713 Unknown Unknown Unknown libpthread-2.19.s 7FFFE4CF0870 Unknown Unknown Unknown turbo_eels.x 00A41549 london_module_mp_ 291 mm_dispersion.f90 turbo_eels.x 0069F071 summary_ 266 summary.f90 turbo_eels.x 005B5F0D init_run_ 75 init_run.f90 turbo_eels.x 0045B329 lr_run_nscf_ 73 lr_run_nscf.f90 turbo_eels.x 0040B920 MAIN__ 92 lr_eels_main.f90 turbo_eels.x 0040B822 Unknown Unknown Unknown libc-2.19.so 7FFFE426FB25 __libc_start_main Unknown Unknown turbo_eels.x 0040B729 Unknown Unknown Unknown which signals an error related to the dispersion flag. I am sure I have run some of these calculations in the past and I did not have any problem. Any help is appreciated Thanks in advance Elie Moujaes Federal university of Rondonia Porto velho Brazil ___ 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] R: Data Parallelism and GPU Support for Quantum Espresso
On 6/30/23 10:27, Pietro Davide Delugas wrote: About the parallel execution: in QE, there is the manypw.x application that can run many inputs in parallel. its usage is described in the header of PW/src/manypw.f90 Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216 ___ 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] R: Data Parallelism and GPU Support for Quantum Espresso
Dear Prashant For what concerns GPU, the branch you are referring to is outdated. More recent releases of QE are available on the download page https://www.quantum-espresso.org/download-page/ and they can all be compiled for CUDA GPUs About the parallel execution: in QE, there is the manypw.x application that can run many inputs in parallel. But for such a large number of systems, also considering that you'll be running a workflow for each of them, it is much better to use a workflow manager, for example, AiiDA https://www.aiida.net/sections/about.html Best regards and greetings Pietro Da: users per conto di Prashant Govindarajan via users Inviato: giovedì 29 giugno 2023 22:49 A: users@lists.quantum-espresso.org Oggetto: [QE-users] Data Parallelism and GPU Support for Quantum Espresso Greetings, I have been using Quantum Espresso for performing SCF calculations to compute the band gap and energies of crystal structures. Is there a way to perform DFT simulations on a large number of input crystals parallely using QE, i.e., data parallelism across multiple inputs (in addition to parallel calculations for each crystal)? For instance, what is the most optimal way to run the pw.x command for say 5000+ crystals? Further, I am aware that there is GPU support for QE. There are issues while trying to install GPU-enabled QE which I am trying to figure out, but I was wondering if it provides reasonable speedup especially when I am dealing with multiple crystals. Also, I've been referring to https://gitlab.com/QEF/q-e-gpu for GPU-enabled QE installation. If there are any other useful resources please let me know. I am using QE as an evaluation scheme for deep learning outputs, so an effective way for GPU-based DFT simulation would be of great help. Thanks and Regards Prashant Govindarajan 1st year PhD Student Mila-Quebec AI Institute Montreal, QC ___ 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
