Re: [QE-users] Turbo_eels.x crashing for bulk MoS2
Dear Elie, I have tried to run your test using the latest development version of QE on Gitlab and it works fine. I run it on my workstation with 4 cores. In your case you have this: Parallel version (MPI & OpenMP), running on 48 processor cores Number of MPI processes:24 Threads/MPI process: 2 So please try to do the following: 1. Run the calculation using the latest development version of QE with 48 cores and 48 MPI processes (i.e. Threads/MPI process = 1) 2. If the above test is successful, then try to run with the latest development version of QE with 48 cores and 24 MPI processes (i.e. Threads/MPI process = 2) Please report what you obtain. HTH 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 6:26:17 PM To: Timrov Iurii; Quantum Espresso users Forum Subject: Re: 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
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
Re: [QE-users] Turbo_eels.x crashing
Thank you for your help and patience . Will download the QE-6.8 version and perform the calculations. Regards Get Outlook for iOS<https://aka.ms/o0ukef> From: Iurii TIMROV Sent: Thursday, October 7, 2021 11:54:05 AM To: Elio Physics ; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing Dear Elio, The problem occurs when one uses a GNU compiler with QE6.7 because there is a bug. In QE6.8 this bug was fixed. Please note that there is no problem in both versions of QE when an INTEL compiler is used. So please use QE6.8. 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: Wednesday, October 6, 2021 9:22:14 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing Dear Dr. iurii, Reducing the number of nodes and /or the k-points does not help. Commenting out the 'noncolin' and 'lspinorb' flags solves the issue, no matter what the number of Kpoints and ecut values used. Regards From: Iurii TIMROV Sent: Wednesday, October 6, 2021 11:54 AM To: Elio Physics ; Iurii TIMROV ; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing Dear Elio, > The problem is due to the fact that you use k-points pools for the pw.x run > but you don't use k-points pools for the turbo_eels.x run. Please note that > the two calculations must be parallelized in exactly the same way. So try the > following: > mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out > mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out Actually this is no longer needed. So the problem is somewhere else. Your example works for me with ifort (IFORT) 19.1.3.304 20200925 on my workstation with 8 cores. In your files (PAl-turbo-eels.e1813454) it is written: "Program received signal SIGSEGV: Segmentation fault - invalid memory reference." "#4 0x40DD8C in lr_alloc_init_" The subroutine "lr_alloc_init" allocates arrays and it seems that the code crashes at this stage. > After reproducing the examples in the TDFPPT directory (copied the exact same > input files) , I realized that the source of the error is the spin orbit > coupling flags. The program exited normally when the SOC was not included. > However , when the SOC is considered, the code crashes and exits Can you try with SOC but by lowering the cutoff down to e.g. 50 Ry and reducing the k-mesh down to 6x6x1? Maybe there is not enough RAM in your case when SOC is included? Do you manage to run example 16, which includes SOC and uses NC PP? 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 Iurii TIMROV via users Sent: Wednesday, October 6, 2021 2:10:14 PM To: Elio Physics; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Turbo_eels.x crashing Dear Elio, The problem is due to the fact that you use k-points pools for the pw.x run but you don't use k-points pools for the turbo_eels.x run. Please note that the two calculations must be parallelized in exactly the same way. So try the following: mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out Other comments: > wf_collect=.true. This is no longer supported/need in the latest versions of QE > occupations='fixed', > smearing='mp' Since the occupations are fixed, you don't need to specify smearing='mp' > nbnd=55 There is not need to specify this: the turbo_eels.x code needs only occupied KS states and these are determined automatically by the pw.x code > conv_thr=1.D-8 I would recommend to push it to 1.D-10 - 1.D-15 > Pd 106.42 Pd.rel-pbe-n-nc.UPF > S 32.065 S.rel-pbe-n-nc.UPF Norm-conserving pseudopotentials from the PSlibrary are not tested, as far as I know. So be careful when using these pseudopotentials. You can try to use fully-relativistic norm-conserving pseudopotentials from the PseudoDojo library. HTH 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: Wednesday, October 6, 2021 4:52:50 AM To: Iurii TIMROV; Quantum Espresso users Forum Subject: Re: Turbo_eels.x crashing Dear Dr. Iurii, Once again , thanks for your quick reply. >>>>>>>Which ve
Re: [QE-users] Turbo_eels.x crashing
Dear Elio, The problem occurs when one uses a GNU compiler with QE6.7 because there is a bug. In QE6.8 this bug was fixed. Please note that there is no problem in both versions of QE when an INTEL compiler is used. So please use QE6.8. 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: Wednesday, October 6, 2021 9:22:14 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing Dear Dr. iurii, Reducing the number of nodes and /or the k-points does not help. Commenting out the 'noncolin' and 'lspinorb' flags solves the issue, no matter what the number of Kpoints and ecut values used. Regards From: Iurii TIMROV Sent: Wednesday, October 6, 2021 11:54 AM To: Elio Physics ; Iurii TIMROV ; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing Dear Elio, > The problem is due to the fact that you use k-points pools for the pw.x run > but you don't use k-points pools for the turbo_eels.x run. Please note that > the two calculations must be parallelized in exactly the same way. So try the > following: > mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out > mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out Actually this is no longer needed. So the problem is somewhere else. Your example works for me with ifort (IFORT) 19.1.3.304 20200925 on my workstation with 8 cores. In your files (PAl-turbo-eels.e1813454) it is written: "Program received signal SIGSEGV: Segmentation fault - invalid memory reference." "#4 0x40DD8C in lr_alloc_init_" The subroutine "lr_alloc_init" allocates arrays and it seems that the code crashes at this stage. > After reproducing the examples in the TDFPPT directory (copied the exact same > input files) , I realized that the source of the error is the spin orbit > coupling flags. The program exited normally when the SOC was not included. > However , when the SOC is considered, the code crashes and exits Can you try with SOC but by lowering the cutoff down to e.g. 50 Ry and reducing the k-mesh down to 6x6x1? Maybe there is not enough RAM in your case when SOC is included? Do you manage to run example 16, which includes SOC and uses NC PP? 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 Iurii TIMROV via users Sent: Wednesday, October 6, 2021 2:10:14 PM To: Elio Physics; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Turbo_eels.x crashing Dear Elio, The problem is due to the fact that you use k-points pools for the pw.x run but you don't use k-points pools for the turbo_eels.x run. Please note that the two calculations must be parallelized in exactly the same way. So try the following: mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out Other comments: > wf_collect=.true. This is no longer supported/need in the latest versions of QE > occupations='fixed', > smearing='mp' Since the occupations are fixed, you don't need to specify smearing='mp' > nbnd=55 There is not need to specify this: the turbo_eels.x code needs only occupied KS states and these are determined automatically by the pw.x code > conv_thr=1.D-8 I would recommend to push it to 1.D-10 - 1.D-15 > Pd 106.42 Pd.rel-pbe-n-nc.UPF > S 32.065 S.rel-pbe-n-nc.UPF Norm-conserving pseudopotentials from the PSlibrary are not tested, as far as I know. So be careful when using these pseudopotentials. You can try to use fully-relativistic norm-conserving pseudopotentials from the PseudoDojo library. HTH 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: Wednesday, October 6, 2021 4:52:50 AM To: Iurii TIMROV; Quantum Espresso users Forum Subject: Re: Turbo_eels.x crashing Dear Dr. Iurii, Once again , thanks for your quick reply. >>>>>>>Which version of Quantum ESPRESSO do you use? Can you try the latest >>>>>>>version (v6.8)? QE-6.7MaX >>>>>>Which compiler and libraries do you use? F90 (mpif90 wrapper). module load gcc-5.3.0 mpi/openmpi-3.0.0/gcc-5.3.0 module load lapack-3.7.1 >>>> Do you use norm-conserving
Re: [QE-users] Turbo_eels.x crashing
Dear Dr. iurii, Reducing the number of nodes and /or the k-points does not help. Commenting out the 'noncolin' and 'lspinorb' flags solves the issue, no matter what the number of Kpoints and ecut values used. Regards From: Iurii TIMROV Sent: Wednesday, October 6, 2021 11:54 AM To: Elio Physics ; Iurii TIMROV ; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing Dear Elio, > The problem is due to the fact that you use k-points pools for the pw.x run > but you don't use k-points pools for the turbo_eels.x run. Please note that > the two calculations must be parallelized in exactly the same way. So try the > following: > mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out > mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out Actually this is no longer needed. So the problem is somewhere else. Your example works for me with ifort (IFORT) 19.1.3.304 20200925 on my workstation with 8 cores. In your files (PAl-turbo-eels.e1813454) it is written: "Program received signal SIGSEGV: Segmentation fault - invalid memory reference." "#4 0x40DD8C in lr_alloc_init_" The subroutine "lr_alloc_init" allocates arrays and it seems that the code crashes at this stage. > After reproducing the examples in the TDFPPT directory (copied the exact same > input files) , I realized that the source of the error is the spin orbit > coupling flags. The program exited normally when the SOC was not included. > However , when the SOC is considered, the code crashes and exits Can you try with SOC but by lowering the cutoff down to e.g. 50 Ry and reducing the k-mesh down to 6x6x1? Maybe there is not enough RAM in your case when SOC is included? Do you manage to run example 16, which includes SOC and uses NC PP? 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 Iurii TIMROV via users Sent: Wednesday, October 6, 2021 2:10:14 PM To: Elio Physics; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Turbo_eels.x crashing Dear Elio, The problem is due to the fact that you use k-points pools for the pw.x run but you don't use k-points pools for the turbo_eels.x run. Please note that the two calculations must be parallelized in exactly the same way. So try the following: mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out Other comments: > wf_collect=.true. This is no longer supported/need in the latest versions of QE > occupations='fixed', > smearing='mp' Since the occupations are fixed, you don't need to specify smearing='mp' > nbnd=55 There is not need to specify this: the turbo_eels.x code needs only occupied KS states and these are determined automatically by the pw.x code > conv_thr=1.D-8 I would recommend to push it to 1.D-10 - 1.D-15 > Pd 106.42 Pd.rel-pbe-n-nc.UPF > S 32.065 S.rel-pbe-n-nc.UPF Norm-conserving pseudopotentials from the PSlibrary are not tested, as far as I know. So be careful when using these pseudopotentials. You can try to use fully-relativistic norm-conserving pseudopotentials from the PseudoDojo library. HTH 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: Wednesday, October 6, 2021 4:52:50 AM To: Iurii TIMROV; Quantum Espresso users Forum Subject: Re: Turbo_eels.x crashing Dear Dr. Iurii, Once again , thanks for your quick reply. >>>>>>>Which version of Quantum ESPRESSO do you use? Can you try the latest >>>>>>>version (v6.8)? QE-6.7MaX >>>>>>Which compiler and libraries do you use? F90 (mpif90 wrapper). module load gcc-5.3.0 mpi/openmpi-3.0.0/gcc-5.3.0 module load lapack-3.7.1 >>>> Do you use norm-conserving or ultrasoft pseudopotentials? Norm conserving with SOC I have shared with you a folder with all input, output files and pseudopotentials. Thank you for your help. Regards From: Iurii TIMROV Sent: Tuesday, October 5, 2021 6:16 AM To: Elio Physics ; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing 1. Which version of Quantum ESPRESSO do you use? Can you try the latest version (v6.8)? 2. Which compiler and libraries do you use? 3. Do you use norm-conserving or ultrasoft pseudopotentials? 4. Can you share all your input and output files (with the right cutoff etc.) and the pseudopotentials via some shared fold
Re: [QE-users] Turbo_eels.x crashing
Dear Dr. Iurii Once again. Thanks for your patience. In fact I have tried running example16. The result is the same : the code crashes when the SOC is included, but exits normally when it is not. I will try to lower the cutoff energy and see what happens regards From: Iurii TIMROV Sent: Wednesday, October 6, 2021 11:54 AM To: Elio Physics ; Iurii TIMROV ; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing Dear Elio, > The problem is due to the fact that you use k-points pools for the pw.x run > but you don't use k-points pools for the turbo_eels.x run. Please note that > the two calculations must be parallelized in exactly the same way. So try the > following: > mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out > mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out Actually this is no longer needed. So the problem is somewhere else. Your example works for me with ifort (IFORT) 19.1.3.304 20200925 on my workstation with 8 cores. In your files (PAl-turbo-eels.e1813454) it is written: "Program received signal SIGSEGV: Segmentation fault - invalid memory reference." "#4 0x40DD8C in lr_alloc_init_" The subroutine "lr_alloc_init" allocates arrays and it seems that the code crashes at this stage. > After reproducing the examples in the TDFPPT directory (copied the exact same > input files) , I realized that the source of the error is the spin orbit > coupling flags. The program exited normally when the SOC was not included. > However , when the SOC is considered, the code crashes and exits Can you try with SOC but by lowering the cutoff down to e.g. 50 Ry and reducing the k-mesh down to 6x6x1? Maybe there is not enough RAM in your case when SOC is included? Do you manage to run example 16, which includes SOC and uses NC PP? 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 Iurii TIMROV via users Sent: Wednesday, October 6, 2021 2:10:14 PM To: Elio Physics; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Turbo_eels.x crashing Dear Elio, The problem is due to the fact that you use k-points pools for the pw.x run but you don't use k-points pools for the turbo_eels.x run. Please note that the two calculations must be parallelized in exactly the same way. So try the following: mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out Other comments: > wf_collect=.true. This is no longer supported/need in the latest versions of QE > occupations='fixed', > smearing='mp' Since the occupations are fixed, you don't need to specify smearing='mp' > nbnd=55 There is not need to specify this: the turbo_eels.x code needs only occupied KS states and these are determined automatically by the pw.x code > conv_thr=1.D-8 I would recommend to push it to 1.D-10 - 1.D-15 > Pd 106.42 Pd.rel-pbe-n-nc.UPF > S 32.065 S.rel-pbe-n-nc.UPF Norm-conserving pseudopotentials from the PSlibrary are not tested, as far as I know. So be careful when using these pseudopotentials. You can try to use fully-relativistic norm-conserving pseudopotentials from the PseudoDojo library. HTH 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: Wednesday, October 6, 2021 4:52:50 AM To: Iurii TIMROV; Quantum Espresso users Forum Subject: Re: Turbo_eels.x crashing Dear Dr. Iurii, Once again , thanks for your quick reply. >>>>>>>Which version of Quantum ESPRESSO do you use? Can you try the latest >>>>>>>version (v6.8)? QE-6.7MaX >>>>>>Which compiler and libraries do you use? F90 (mpif90 wrapper). module load gcc-5.3.0 mpi/openmpi-3.0.0/gcc-5.3.0 module load lapack-3.7.1 >>>> Do you use norm-conserving or ultrasoft pseudopotentials? Norm conserving with SOC I have shared with you a folder with all input, output files and pseudopotentials. Thank you for your help. Regards From: Iurii TIMROV Sent: Tuesday, October 5, 2021 6:16 AM To: Elio Physics ; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing 1. Which version of Quantum ESPRESSO do you use? Can you try the latest version (v6.8)? 2. Which compiler and libraries do you use? 3. Do you use norm-conserving or ultrasoft pseudopotentials? 4. Can you share all your input and output files (with the right cutoff etc
Re: [QE-users] Turbo_eels.x crashing
Dear Elio, > The problem is due to the fact that you use k-points pools for the pw.x run > but you don't use k-points pools for the turbo_eels.x run. Please note that > the two calculations must be parallelized in exactly the same way. So try the > following: > mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out > mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out Actually this is no longer needed. So the problem is somewhere else. Your example works for me with ifort (IFORT) 19.1.3.304 20200925 on my workstation with 8 cores. In your files (PAl-turbo-eels.e1813454) it is written: "Program received signal SIGSEGV: Segmentation fault - invalid memory reference." "#4 0x40DD8C in lr_alloc_init_" The subroutine "lr_alloc_init" allocates arrays and it seems that the code crashes at this stage. > After reproducing the examples in the TDFPPT directory (copied the exact same > input files) , I realized that the source of the error is the spin orbit > coupling flags. The program exited normally when the SOC was not included. > However , when the SOC is considered, the code crashes and exits Can you try with SOC but by lowering the cutoff down to e.g. 50 Ry and reducing the k-mesh down to 6x6x1? Maybe there is not enough RAM in your case when SOC is included? Do you manage to run example 16, which includes SOC and uses NC PP? 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 Iurii TIMROV via users Sent: Wednesday, October 6, 2021 2:10:14 PM To: Elio Physics; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Turbo_eels.x crashing Dear Elio, The problem is due to the fact that you use k-points pools for the pw.x run but you don't use k-points pools for the turbo_eels.x run. Please note that the two calculations must be parallelized in exactly the same way. So try the following: mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out Other comments: > wf_collect=.true. This is no longer supported/need in the latest versions of QE > occupations='fixed', > smearing='mp' Since the occupations are fixed, you don't need to specify smearing='mp' > nbnd=55 There is not need to specify this: the turbo_eels.x code needs only occupied KS states and these are determined automatically by the pw.x code > conv_thr=1.D-8 I would recommend to push it to 1.D-10 - 1.D-15 > Pd 106.42 Pd.rel-pbe-n-nc.UPF > S 32.065 S.rel-pbe-n-nc.UPF Norm-conserving pseudopotentials from the PSlibrary are not tested, as far as I know. So be careful when using these pseudopotentials. You can try to use fully-relativistic norm-conserving pseudopotentials from the PseudoDojo library. HTH 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: Wednesday, October 6, 2021 4:52:50 AM To: Iurii TIMROV; Quantum Espresso users Forum Subject: Re: Turbo_eels.x crashing Dear Dr. Iurii, Once again , thanks for your quick reply. >>>>>>>Which version of Quantum ESPRESSO do you use? Can you try the latest >>>>>>>version (v6.8)? QE-6.7MaX >>>>>>Which compiler and libraries do you use? F90 (mpif90 wrapper). module load gcc-5.3.0 mpi/openmpi-3.0.0/gcc-5.3.0 module load lapack-3.7.1 >>>> Do you use norm-conserving or ultrasoft pseudopotentials? Norm conserving with SOC I have shared with you a folder with all input, output files and pseudopotentials. Thank you for your help. Regards From: Iurii TIMROV Sent: Tuesday, October 5, 2021 6:16 AM To: Elio Physics ; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing 1. Which version of Quantum ESPRESSO do you use? Can you try the latest version (v6.8)? 2. Which compiler and libraries do you use? 3. Do you use norm-conserving or ultrasoft pseudopotentials? 4. Can you share all your input and output files (with the right cutoff etc.) and the pseudopotentials via some shared folder (e.g. Google Drive)? I will try to reproduce your problem using QE v6.8 and investigate what is happening. 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: Mond
Re: [QE-users] Turbo_eels.x crashing
o not
really know what is going on.
Any clue would be highly appreciated.
Regards
From: users on behalf of Elio
Physics
Sent: Monday, October 4, 2021 12:10 PM
To: Iurii TIMROV ; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Turbo_eels.x crashing
The ecutwfc is not zero. It is 90Ry. It was incorrectly taken out while
deleting some of the input.
I will try to reproduce the examples given in the TDFFPT directory. If these
don't work, I will get back to you.
Thank you for your time.
From: Iurii TIMROV
Sent: Monday, October 4, 2021 11:55 AM
To: Elio Physics ; Quantum ESPRESSO users Forum
Subject: Re: Turbo_eels.x crashing
> ecutwfc=0
The kinetic-energy cutoff cannot be zero.
Try the QE input generator and then adjust the input to your needs (add
noncolin=.true., lspinorb=.true. etc.):
https://www.materialscloud.org/work/tools/qeinputgenerator
HTH
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: Monday, October 4, 2021 3:29:17 PM
To: Iurii TIMROV; Quantum Espresso users Forum
Subject: Re: Turbo_eels.x crashing
Dear Dr. Timrov,
thanks for your reply. The pw.x input is as follows:
prefix='pds2'
calculation='scf',
restart_mode='from_scratch',
tstress=.true.,
tprnfor=.true.,
nstep=2000
pseudo_dir = '/fefs1/physics/eamoujaes/PSEUDO-CREATED',
wf_collect=.true.,
outdir='/',
etot_conv_thr=1.0D-5
forc_conv_thr=2.5D-4
/
ibrav=4 ,A=4.376, C=18 nat=3, ntyp= 2, ecutwfc=0 , nbnd=55,
occupations='smearing', noncolin=.true., lspinorb=.true., smearing='mp',
degauss=0.005
/
electron_maxstep=750
conv_thr=1.D-8,
mixing_beta=0.2D0,
mixing_mode='plain',
diago_david_ndim=2,
/
ion_dynamics ='bfgs'
/
cell_dynamics='bfgs'
press=0.0
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
Pd 106.42 Pd.rel-pbe-n-nc.UPF
S 32.065 S.rel-pbe-n-nc.UPF
ATOMIC_POSITIONS crystal
.
.
.
K_POINTS {automatic}
10 10 1 0 0 0
From: users on behalf of Iurii
TIMROV via users
Sent: Monday, October 4, 2021 3:29 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Turbo_eels.x crashing
Dear Elie,
Can you provide please your input file for the pw.x code?
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: users on behalf of Elio
Physics
Sent: Sunday, October 3, 2021 12:21:47 AM
To: Quantum Espresso users Forum
Subject: [QE-users] Turbo_eels.x crashing
Dear all,
I am trying to calculate the absorption spectrum using the turbo_eels.x toolset
. My system is metallic and has noncollinear spin-orbit coupling switched on,
which means I cannot use neither turbo_davidson nor turbo_lanczos. For that
matter , my turbo_eels input is :
_input
prefix='pds'
outdir='/'
restart_step=50
restart=.false.
/
_control
calculator='lanczos'
itermax=500
q1=0.001
q2=0.000
q3=0.000
/
The code starts by doing an nscf calculation but , right after that, it
crashes. Looking at the error file, I found the following:
program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B22A841FB97
#1 0x2B22A841ED90
#2 0x2B22A906091F
#3 0x2B22A90B1C76
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
.
.
.
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#0 0x2AC6091BCB97
#1 0x2AC6091BBD90
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#2 0x2AC609DFD91F
#3 0x2AC609E4EC76
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
Can anyone please let me know how to circumvent this error?
Thanks in advance
Elie Moujaes
Federal University of Rondonia
Portyo Velho
Brazil
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https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Turbo_eels.x crashing
Dear Dr. Iurii, Once again , thanks for your quick reply. >>>>>>>Which version of Quantum ESPRESSO do you use? Can you try the latest >>>>>>>version (v6.8)? QE-6.7MaX >>>>>>Which compiler and libraries do you use? F90 (mpif90 wrapper). module load gcc-5.3.0 mpi/openmpi-3.0.0/gcc-5.3.0 module load lapack-3.7.1 >>>> Do you use norm-conserving or ultrasoft pseudopotentials? Norm conserving with SOC I have shared with you a folder with all input, output files and pseudopotentials. Thank you for your help. Regards From: Iurii TIMROV Sent: Tuesday, October 5, 2021 6:16 AM To: Elio Physics ; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing 1. Which version of Quantum ESPRESSO do you use? Can you try the latest version (v6.8)? 2. Which compiler and libraries do you use? 3. Do you use norm-conserving or ultrasoft pseudopotentials? 4. Can you share all your input and output files (with the right cutoff etc.) and the pseudopotentials via some shared folder (e.g. Google Drive)? I will try to reproduce your problem using QE v6.8 and investigate what is happening. 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: Monday, October 4, 2021 10:55:47 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing After reproducing the examples in the TDFPPT directory (copied the exact same input files) , I realized that the source of the error is the spin orbit coupling flags. The program exited normally when the SOC was not included. However , when the SOC is considered, the code crashes and exits with the same error: "Backtrace for this error: -- A process has executed an operation involving a call to the "fork()" system call to create a child process. Open MPI is currently operating in a condition that could result in memory corruption or other system errors; your job may hang, crash, or produce silent data corruption. The use of fork() (or system() or other calls that create child processes) is strongly discouraged. 4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 -- mpirun noticed that process rank 3 with PID 0 on node kcn159 exited on signal 11 (Segmentation fault)." I tried to look if there was some additional flags in the scf input file, other than those for a usual scf calculation, but I could not find any. I do not really know what is going on. Any clue would be highly appreciated. Regards From: users on behalf of Elio Physics Sent: Monday, October 4, 2021 12:10 PM To: Iurii TIMROV ; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Turbo_eels.x crashing The ecutwfc is not zero. It is 90Ry. It was incorrectly taken out while deleting some of the input. I will try to reproduce the examples given in the TDFFPT directory. If these don't work, I will get back to you. Thank you for your time. From: Iurii TIMROV Sent: Monday, October 4, 2021 11:55 AM To: Elio Physics ; Quantum ESPRESSO users Forum Subject: Re: Turbo_eels.x crashing > ecutwfc=0 The kinetic-energy cutoff cannot be zero. Try the QE input generator and then adjust the input to your needs (add noncolin=.true., lspinorb=.true. etc.): https://www.materialscloud.org/work/tools/qeinputgenerator HTH 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: Monday, October 4, 2021 3:29:17 PM To: Iurii TIMROV; Quantum Espresso users Forum Subject: Re: Turbo_eels.x crashing Dear Dr. Timrov, thanks for your reply. The pw.x input is as follows: prefix='pds2' calculation='scf', restart_mode='from_scratch', tstress=.true., tprnfor=.true., nstep=2000
Re: [QE-users] Turbo_eels.x crashing
1. Which version of Quantum ESPRESSO do you use? Can you try the latest
version (v6.8)?
2. Which compiler and libraries do you use?
3. Do you use norm-conserving or ultrasoft pseudopotentials?
4. Can you share all your input and output files (with the right cutoff
etc.) and the pseudopotentials via some shared folder (e.g. Google Drive)? I
will try to reproduce your problem using QE v6.8 and investigate what is
happening.
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: Monday, October 4, 2021 10:55:47 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: Turbo_eels.x crashing
After reproducing the examples in the TDFPPT directory (copied the exact same
input files) , I realized that the source of the error is the spin orbit
coupling flags. The program exited normally when the SOC was not included.
However , when the SOC is considered, the code crashes and exits with the same
error:
"Backtrace for this error:
--
A process has executed an operation involving a call to the
"fork()" system call to create a child process. Open MPI is currently
operating in a condition that could result in memory corruption or
other system errors; your job may hang, crash, or produce silent
data corruption. The use of fork() (or system() or other calls that
create child processes) is strongly discouraged.
4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
--
mpirun noticed that process rank 3 with PID 0 on node kcn159 exited on signal
11 (Segmentation fault)."
I tried to look if there was some additional flags in the scf input file, other
than those for a usual scf calculation, but I could not find any. I do not
really know what is going on.
Any clue would be highly appreciated.
Regards
From: users on behalf of Elio
Physics
Sent: Monday, October 4, 2021 12:10 PM
To: Iurii TIMROV ; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Turbo_eels.x crashing
The ecutwfc is not zero. It is 90Ry. It was incorrectly taken out while
deleting some of the input.
I will try to reproduce the examples given in the TDFFPT directory. If these
don't work, I will get back to you.
Thank you for your time.
From: Iurii TIMROV
Sent: Monday, October 4, 2021 11:55 AM
To: Elio Physics ; Quantum ESPRESSO users Forum
Subject: Re: Turbo_eels.x crashing
> ecutwfc=0
The kinetic-energy cutoff cannot be zero.
Try the QE input generator and then adjust the input to your needs (add
noncolin=.true., lspinorb=.true. etc.):
https://www.materialscloud.org/work/tools/qeinputgenerator
HTH
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: Monday, October 4, 2021 3:29:17 PM
To: Iurii TIMROV; Quantum Espresso users Forum
Subject: Re: Turbo_eels.x crashing
Dear Dr. Timrov,
thanks for your reply. The pw.x input is as follows:
prefix='pds2'
calculation='scf',
restart_mode='from_scratch',
tstress=.true.,
tprnfor=.true.,
nstep=2000
pseudo_dir = '/fefs1/physics/eamoujaes/PSEUDO-CREATED',
wf_collect=.true.,
outdir='/',
etot_conv_thr=1.0D-5
forc_conv_thr=2.5D-4
/
ibrav=4 ,A=4.376, C=18 nat=3, ntyp= 2, ecutwfc=0 , nbnd=55,
occupations='smearing', noncolin=.true., lspinorb=.true., smearing='mp',
degauss=0.005
/
electron_maxstep=750
conv_thr=1.D-8,
mixing_beta=0.2D0,
mixing_mode='plain',
diago_david_ndim=2,
/
ion_dynamics ='bfgs'
/
cell_dynamics='bfgs'
press=0.0
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
Pd 106.42 Pd.rel-pbe-n-nc.UPF
S 32.065 S.rel-pbe-n-nc.UPF
ATOMIC_POSITIONS crystal
.
.
.
K_POINTS {automatic}
10 10 1 0 0 0
From: users on behalf of Iurii
TIMROV via users
Sent: Monday, October 4, 2021 3:29
Re: [QE-users] Turbo_eels.x crashing
After reproducing the examples in the TDFPPT directory (copied the exact same
input files) , I realized that the source of the error is the spin orbit
coupling flags. The program exited normally when the SOC was not included.
However , when the SOC is considered, the code crashes and exits with the same
error:
"Backtrace for this error:
--
A process has executed an operation involving a call to the
"fork()" system call to create a child process. Open MPI is currently
operating in a condition that could result in memory corruption or
other system errors; your job may hang, crash, or produce silent
data corruption. The use of fork() (or system() or other calls that
create child processes) is strongly discouraged.
4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
--
mpirun noticed that process rank 3 with PID 0 on node kcn159 exited on signal
11 (Segmentation fault)."
I tried to look if there was some additional flags in the scf input file, other
than those for a usual scf calculation, but I could not find any. I do not
really know what is going on.
Any clue would be highly appreciated.
Regards
From: users on behalf of Elio
Physics
Sent: Monday, October 4, 2021 12:10 PM
To: Iurii TIMROV ; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Turbo_eels.x crashing
The ecutwfc is not zero. It is 90Ry. It was incorrectly taken out while
deleting some of the input.
I will try to reproduce the examples given in the TDFFPT directory. If these
don't work, I will get back to you.
Thank you for your time.
From: Iurii TIMROV
Sent: Monday, October 4, 2021 11:55 AM
To: Elio Physics ; Quantum ESPRESSO users Forum
Subject: Re: Turbo_eels.x crashing
> ecutwfc=0
The kinetic-energy cutoff cannot be zero.
Try the QE input generator and then adjust the input to your needs (add
noncolin=.true., lspinorb=.true. etc.):
https://www.materialscloud.org/work/tools/qeinputgenerator
HTH
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: Monday, October 4, 2021 3:29:17 PM
To: Iurii TIMROV; Quantum Espresso users Forum
Subject: Re: Turbo_eels.x crashing
Dear Dr. Timrov,
thanks for your reply. The pw.x input is as follows:
prefix='pds2'
calculation='scf',
restart_mode='from_scratch',
tstress=.true.,
tprnfor=.true.,
nstep=2000
pseudo_dir = '/fefs1/physics/eamoujaes/PSEUDO-CREATED',
wf_collect=.true.,
outdir='/',
etot_conv_thr=1.0D-5
forc_conv_thr=2.5D-4
/
ibrav=4 ,A=4.376, C=18 nat=3, ntyp= 2, ecutwfc=0 , nbnd=55,
occupations='smearing', noncolin=.true., lspinorb=.true., smearing='mp',
degauss=0.005
/
electron_maxstep=750
conv_thr=1.D-8,
mixing_beta=0.2D0,
mixing_mode='plain',
diago_david_ndim=2,
/
ion_dynamics ='bfgs'
/
cell_dynamics='bfgs'
press=0.0
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
Pd 106.42 Pd.rel-pbe-n-nc.UPF
S 32.065 S.rel-pbe-n-nc.UPF
ATOMIC_POSITIONS crystal
.
.
.
K_POINTS {automatic}
10 10 1 0 0 0
From: users on behalf of Iurii
TIMROV via users
Sent: Monday, October 4, 2021 3:29 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Turbo_eels.x crashing
Dear Elie,
Can you provide please your input file for the pw.x code?
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: users on behalf of Elio
Physics
Sent: Sunday, October 3, 2021 12:21:47 AM
To: Quantum Espresso users Forum
Subject: [QE-users] Turbo_eels.x crashing
Dear all,
I am trying to calculate the absorption spectrum using the turbo_eels.x toolset
. My system is metallic and has noncollinear spin-orbit coupling switched on,
which means I cannot use neither turbo_davidson nor turbo_lanczos. For that
matter , my turbo_eels in
Re: [QE-users] Turbo_eels.x crashing
The ecutwfc is not zero. It is 90Ry. It was incorrectly taken out while
deleting some of the input.
I will try to reproduce the examples given in the TDFFPT directory. If these
don't work, I will get back to you.
Thank you for your time.
From: Iurii TIMROV
Sent: Monday, October 4, 2021 11:55 AM
To: Elio Physics ; Quantum ESPRESSO users Forum
Subject: Re: Turbo_eels.x crashing
> ecutwfc=0
The kinetic-energy cutoff cannot be zero.
Try the QE input generator and then adjust the input to your needs (add
noncolin=.true., lspinorb=.true. etc.):
https://www.materialscloud.org/work/tools/qeinputgenerator
HTH
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: Monday, October 4, 2021 3:29:17 PM
To: Iurii TIMROV; Quantum Espresso users Forum
Subject: Re: Turbo_eels.x crashing
Dear Dr. Timrov,
thanks for your reply. The pw.x input is as follows:
prefix='pds2'
calculation='scf',
restart_mode='from_scratch',
tstress=.true.,
tprnfor=.true.,
nstep=2000
pseudo_dir = '/fefs1/physics/eamoujaes/PSEUDO-CREATED',
wf_collect=.true.,
outdir='/',
etot_conv_thr=1.0D-5
forc_conv_thr=2.5D-4
/
ibrav=4 ,A=4.376, C=18 nat=3, ntyp= 2, ecutwfc=0 , nbnd=55,
occupations='smearing', noncolin=.true., lspinorb=.true., smearing='mp',
degauss=0.005
/
electron_maxstep=750
conv_thr=1.D-8,
mixing_beta=0.2D0,
mixing_mode='plain',
diago_david_ndim=2,
/
ion_dynamics ='bfgs'
/
cell_dynamics='bfgs'
press=0.0
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
Pd 106.42 Pd.rel-pbe-n-nc.UPF
S 32.065 S.rel-pbe-n-nc.UPF
ATOMIC_POSITIONS crystal
.
.
.
K_POINTS {automatic}
10 10 1 0 0 0
From: users on behalf of Iurii
TIMROV via users
Sent: Monday, October 4, 2021 3:29 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Turbo_eels.x crashing
Dear Elie,
Can you provide please your input file for the pw.x code?
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: users on behalf of Elio
Physics
Sent: Sunday, October 3, 2021 12:21:47 AM
To: Quantum Espresso users Forum
Subject: [QE-users] Turbo_eels.x crashing
Dear all,
I am trying to calculate the absorption spectrum using the turbo_eels.x toolset
. My system is metallic and has noncollinear spin-orbit coupling switched on,
which means I cannot use neither turbo_davidson nor turbo_lanczos. For that
matter , my turbo_eels input is :
_input
prefix='pds'
outdir='/'
restart_step=50
restart=.false.
/
_control
calculator='lanczos'
itermax=500
q1=0.001
q2=0.000
q3=0.000
/
The code starts by doing an nscf calculation but , right after that, it
crashes. Looking at the error file, I found the following:
program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B22A841FB97
#1 0x2B22A841ED90
#2 0x2B22A906091F
#3 0x2B22A90B1C76
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
.
.
.
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#0 0x2AC6091BCB97
#1 0x2AC6091BBD90
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#2 0x2AC609DFD91F
#3 0x2AC609E4EC76
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
Can anyone please let me know how to circumvent this error?
Thanks in advance
Elie Moujaes
Federal University of Rondonia
Portyo Velho
Brazil
___
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
> ecutwfc=0
The kinetic-energy cutoff cannot be zero.
Try the QE input generator and then adjust the input to your needs (add
noncolin=.true., lspinorb=.true. etc.):
https://www.materialscloud.org/work/tools/qeinputgenerator
HTH
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: Monday, October 4, 2021 3:29:17 PM
To: Iurii TIMROV; Quantum Espresso users Forum
Subject: Re: Turbo_eels.x crashing
Dear Dr. Timrov,
thanks for your reply. The pw.x input is as follows:
prefix='pds2'
calculation='scf',
restart_mode='from_scratch',
tstress=.true.,
tprnfor=.true.,
nstep=2000
pseudo_dir = '/fefs1/physics/eamoujaes/PSEUDO-CREATED',
wf_collect=.true.,
outdir='/',
etot_conv_thr=1.0D-5
forc_conv_thr=2.5D-4
/
ibrav=4 ,A=4.376, C=18 nat=3, ntyp= 2, ecutwfc=0 , nbnd=55,
occupations='smearing', noncolin=.true., lspinorb=.true., smearing='mp',
degauss=0.005
/
electron_maxstep=750
conv_thr=1.D-8,
mixing_beta=0.2D0,
mixing_mode='plain',
diago_david_ndim=2,
/
ion_dynamics ='bfgs'
/
cell_dynamics='bfgs'
press=0.0
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
Pd 106.42 Pd.rel-pbe-n-nc.UPF
S 32.065 S.rel-pbe-n-nc.UPF
ATOMIC_POSITIONS crystal
.
.
.
K_POINTS {automatic}
10 10 1 0 0 0
From: users on behalf of Iurii
TIMROV via users
Sent: Monday, October 4, 2021 3:29 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Turbo_eels.x crashing
Dear Elie,
Can you provide please your input file for the pw.x code?
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: users on behalf of Elio
Physics
Sent: Sunday, October 3, 2021 12:21:47 AM
To: Quantum Espresso users Forum
Subject: [QE-users] Turbo_eels.x crashing
Dear all,
I am trying to calculate the absorption spectrum using the turbo_eels.x toolset
. My system is metallic and has noncollinear spin-orbit coupling switched on,
which means I cannot use neither turbo_davidson nor turbo_lanczos. For that
matter , my turbo_eels input is :
_input
prefix='pds'
outdir='/'
restart_step=50
restart=.false.
/
_control
calculator='lanczos'
itermax=500
q1=0.001
q2=0.000
q3=0.000
/
The code starts by doing an nscf calculation but , right after that, it
crashes. Looking at the error file, I found the following:
program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B22A841FB97
#1 0x2B22A841ED90
#2 0x2B22A906091F
#3 0x2B22A90B1C76
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
.
.
.
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#0 0x2AC6091BCB97
#1 0x2AC6091BBD90
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#2 0x2AC609DFD91F
#3 0x2AC609E4EC76
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
Can anyone please let me know how to circumvent this error?
Thanks in advance
Elie Moujaes
Federal University of Rondonia
Portyo Velho
Brazil
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Re: [QE-users] Turbo_eels.x crashing
Dear Dr. Timrov,
thanks for your reply. The pw.x input is as follows:
prefix='pds2'
calculation='scf',
restart_mode='from_scratch',
tstress=.true.,
tprnfor=.true.,
nstep=2000
pseudo_dir = '/fefs1/physics/eamoujaes/PSEUDO-CREATED',
wf_collect=.true.,
outdir='/',
etot_conv_thr=1.0D-5
forc_conv_thr=2.5D-4
/
ibrav=4 ,A=4.376, C=18 nat=3, ntyp= 2, ecutwfc=0 , nbnd=55,
occupations='smearing', noncolin=.true., lspinorb=.true., smearing='mp',
degauss=0.005
/
electron_maxstep=750
conv_thr=1.D-8,
mixing_beta=0.2D0,
mixing_mode='plain',
diago_david_ndim=2,
/
ion_dynamics ='bfgs'
/
cell_dynamics='bfgs'
press=0.0
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
Pd 106.42 Pd.rel-pbe-n-nc.UPF
S 32.065 S.rel-pbe-n-nc.UPF
ATOMIC_POSITIONS crystal
.
.
.
K_POINTS {automatic}
10 10 1 0 0 0
From: users on behalf of Iurii
TIMROV via users
Sent: Monday, October 4, 2021 3:29 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Turbo_eels.x crashing
Dear Elie,
Can you provide please your input file for the pw.x code?
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: users on behalf of Elio
Physics
Sent: Sunday, October 3, 2021 12:21:47 AM
To: Quantum Espresso users Forum
Subject: [QE-users] Turbo_eels.x crashing
Dear all,
I am trying to calculate the absorption spectrum using the turbo_eels.x toolset
. My system is metallic and has noncollinear spin-orbit coupling switched on,
which means I cannot use neither turbo_davidson nor turbo_lanczos. For that
matter , my turbo_eels input is :
_input
prefix='pds'
outdir='/'
restart_step=50
restart=.false.
/
_control
calculator='lanczos'
itermax=500
q1=0.001
q2=0.000
q3=0.000
/
The code starts by doing an nscf calculation but , right after that, it
crashes. Looking at the error file, I found the following:
program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B22A841FB97
#1 0x2B22A841ED90
#2 0x2B22A906091F
#3 0x2B22A90B1C76
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
.
.
.
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#0 0x2AC6091BCB97
#1 0x2AC6091BBD90
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#2 0x2AC609DFD91F
#3 0x2AC609E4EC76
#4 0x40DD8C in lr_alloc_init_
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
Can anyone please let me know how to circumvent this error?
Thanks in advance
Elie Moujaes
Federal University of Rondonia
Portyo Velho
Brazil
___
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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Turbo_eels.x crashing
Dear Elie, Can you provide please your input file for the pw.x code? 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: users on behalf of Elio Physics Sent: Sunday, October 3, 2021 12:21:47 AM To: Quantum Espresso users Forum Subject: [QE-users] Turbo_eels.x crashing Dear all, I am trying to calculate the absorption spectrum using the turbo_eels.x toolset . My system is metallic and has noncollinear spin-orbit coupling switched on, which means I cannot use neither turbo_davidson nor turbo_lanczos. For that matter , my turbo_eels input is : _input prefix='pds' outdir='/' restart_step=50 restart=.false. / _control calculator='lanczos' itermax=500 q1=0.001 q2=0.000 q3=0.000 / The code starts by doing an nscf calculation but , right after that, it crashes. Looking at the error file, I found the following: program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x2B22A841FB97 #1 0x2B22A841ED90 #2 0x2B22A906091F #3 0x2B22A90B1C76 #4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 . . . #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #0 0x2AC6091BCB97 #1 0x2AC6091BBD90 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #2 0x2AC609DFD91F #3 0x2AC609E4EC76 #4 0x40DD8C in lr_alloc_init_ #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 #5 0x404CFE in MAIN__ at lr_eels_main.f90:113 Can anyone please let me know how to circumvent this error? Thanks in advance Elie Moujaes Federal University of Rondonia Portyo Velho Brazil ___ 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
