Re: [Wien] ERROR Iin using LDA
Yes, I can confirm this fix. (I could not reproduce the problem, because I already had applied this fix in my sources. This was done during the busy workshop,and I forgot to document it). Thanks for the solution. Peter Blaha Am 28.05.2024 um 07:27 schrieb Gavin Abo: I think I found the cause of the runtime gfortran compiled lapw0 error given in the previous post below. In SRC_lapw0/lapw0.F of WIEN2k 23.2 on line 2645, there is: IF(GGA_SWITCH .eqv. .TRUE.) allocate( CFFT_STR_GGA(iff1,iff2,iff3,1:9) ) Also, on line 2651, there is: IF(GGA_SWITCH .eqv. .TRUE.) allocate( CFFT_STR_GGA(1,1,1,1:9) ) One of the above two allocates CFFT_STR_GGA which should explain why there is no issue when its a GGA calculation. However, where the error seems to be happening with LDA is on line 2655 having: CFFT_STR_GGA = ZEROC The cause seems to be CFFT_STR_GGA being used without being allocated in the LDA case (or more broadly when its not a GGA case). The error goes away if the line 2655 is changed to: IF(GGA_SWITCH .eqv. .TRUE.) CFFT_STR_GGA = ZEROC Could another person confirm that as a solution or see a better fix for it? Thanks, Gavin WIEN2k user On 5/25/2024 8:16 AM, 夏宇阳 wrote: Dear all, I cannot use the Vxc option LDA to calculate any struct(i have tried different materials). Everything is fine when doing init, but there is an error in scf. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7c1f5223960 in ??? #1 0x7c1f5222ac5 in ??? #2 0x7c1f4e4251f in ??? at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0 #3 0x7c1f4fa1082 in ??? at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394 #4 0x58fced8efc47 in ??? #5 0x58fced88680e in ??? #6 0x7c1f4e29d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #7 0x7c1f4e29e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #8 0x58fced886834 in ??? #9 0x in ??? Segmentation fault (core dumped) grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. My system is Ubuntu 22.04. And the complier is gfortran. i followed the step on the pdf files provided by Gavin Abo to install wien2k. And Other options have no problem. Is there anyone have the same problem? How can i solve it? Looking forward to your reply. Best wishes! Yuyang. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] ERROR Iin using LDA
I think I found the cause of the runtime gfortran compiled lapw0 error given in the previous post below. In SRC_lapw0/lapw0.F of WIEN2k 23.2 on line 2645, there is: IF(GGA_SWITCH .eqv. .TRUE.) allocate( CFFT_STR_GGA(iff1,iff2,iff3,1:9) ) Also, on line 2651, there is: IF(GGA_SWITCH .eqv. .TRUE.) allocate( CFFT_STR_GGA(1,1,1,1:9) ) One of the above two allocates CFFT_STR_GGA which should explain why there is no issue when its a GGA calculation. However, where the error seems to be happening with LDA is on line 2655 having: CFFT_STR_GGA = ZEROC The cause seems to be CFFT_STR_GGA being used without being allocated in the LDA case (or more broadly when its not a GGA case). The error goes away if the line 2655 is changed to: IF(GGA_SWITCH .eqv. .TRUE.) CFFT_STR_GGA = ZEROC Could another person confirm that as a solution or see a better fix for it? Thanks, Gavin WIEN2k user On 5/25/2024 8:16 AM, 夏宇阳 wrote: Dear all, I cannot use the Vxc option LDA to calculate any struct(i have tried different materials). Everything is fine when doing init, but there is an error in scf. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7c1f5223960 in ??? #1 0x7c1f5222ac5 in ??? #2 0x7c1f4e4251f in ??? at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0 #3 0x7c1f4fa1082 in ??? at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394 #4 0x58fced8efc47 in ??? #5 0x58fced88680e in ??? #6 0x7c1f4e29d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #7 0x7c1f4e29e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #8 0x58fced886834 in ??? #9 0x in ??? Segmentation fault (core dumped) grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. My system is Ubuntu 22.04. And the complier is gfortran. i followed the step on the pdf files provided by Gavin Abo to install wien2k. And Other options have no problem. Is there anyone have the same problem? How can i solve it? Looking forward to your reply. Best wishes! Yuyang.___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] ERROR Iin using LDA
Dear all, I cannot use the Vxc option LDA to calculate any struct(i have tried different materials). Everything is fine when doing init, but there is an error in scf. Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7c1f5223960 in ??? #1 0x7c1f5222ac5 in ??? #2 0x7c1f4e4251f in ??? at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0 #3 0x7c1f4fa1082 in ??? at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394 #4 0x58fced8efc47 in ??? #5 0x58fced88680e in ??? #6 0x7c1f4e29d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #7 0x7c1f4e29e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #8 0x58fced886834 in ??? #9 0x in ??? Segmentation fault (core dumped) grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. grep: No match. My system is Ubuntu 22.04. And the complier is gfortran. i followed the step on the pdf files provided by Gavin Abo to install wien2k. And Other options have no problem. Is there anyone have the same problem? How can i solve it? Looking forward to your reply. Best wishes! Yuyang. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
