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] WIen2k install using Oneapi
I have the same problem with the oneapi online repositories using zypper (does not find the openmp libs). However, the offline installer using the installation script still works fine: basekit: https://www.intel.com/content/www/us/en/developer/tools/oneapi/base-toolkit-download.html?operatingsystem=linux=offline hpckit: https://www.intel.com/content/www/us/en/developer/tools/oneapi/hpc-toolkit-download.html?operatingsystem=linux=offline Regards, Michael Am 27.05.2024 um 22:53 schrieb Peter Blaha: Seems to be a problem with the most recent ONEAPI. The include path for the compiler should be automatically set properly when you source the compilervars.sh files. Try to define an additional include path: O Compiler options: -O -FR -mpl -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(IFORTROOT)/linux/compiler/include/intel64 Please check, if in your oneapi the IFORTROOT variable is set and the filestructure is still identical to mine. I do have a omp_lib.mod in the include path. Am 27.05.2024 um 20:19 schrieb 夏宇阳: mstar.f90(57): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] USE OMP_LIB ^ sumpara.F(4): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] use omp_lib --^ sumpara.F(407): error #6363: The intrinsic data types of the arguments must be the same. [MAX] BUFSIZE=MAX(NKKVL/OMP_GET_NUM_THREADS()+1, 1000) -^ Three errors still exists in compile.msg. It seems that we need omp_lib.module. What is that? And how can we get it? Best wishes! -- --- 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 -- Dr. Michael Fechtelkord Institut für Geologie, Mineralogie und Geophysik Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Phone: +49 (234) 32-24380 Fax: +49 (234) 32-04380 Email: michael.fechtelk...@ruhr-uni-bochum.de Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ ___ 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
Re: [Wien] WIen2k install using Oneapi
Thank you, all problems have been solved. The key is to find the location of the omp_lib.mod. In the most recent ONEAPI, you should add the flag -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 to the compiler options. Best wishes! Xiayuyang - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期二, 2024年 5 月 28日 上午 4:53:15 主题: Re: [Wien] WIen2k install using Oneapi Seems to be a problem with the most recent ONEAPI. The include path for the compiler should be automatically set properly when you source the compilervars.sh files. Try to define an additional include path: O Compiler options:-O -FR -mpl -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(IFORTROOT)/linux/compiler/include/intel64 Please check, if in your oneapi the IFORTROOT variable is set and the filestructure is still identical to mine. I do have a omp_lib.mod in the include path. Am 27.05.2024 um 20:19 schrieb 夏宇阳: > mstar.f90(57): error #7002: Error in opening the compiled module file. Check > INCLUDE paths. [OMP_LIB] > USE OMP_LIB > ^ > > sumpara.F(4): error #7002: Error in opening the compiled module file. Check > INCLUDE paths. [OMP_LIB] >use omp_lib > --^ > sumpara.F(407): error #6363: The intrinsic data types of the arguments must > be the same. [MAX] >BUFSIZE=MAX(NKKVL/OMP_GET_NUM_THREADS()+1, 1000) > -^ > Three errors still exists in compile.msg. > > It seems that we need omp_lib.module. What is that? And how can we get it? > > Best wishes! > -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien 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] WIen2k install using Oneapi
Seems to be a problem with the most recent ONEAPI. The include path for the compiler should be automatically set properly when you source the compilervars.sh files. Try to define an additional include path: O Compiler options:-O -FR -mpl -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(IFORTROOT)/linux/compiler/include/intel64 Please check, if in your oneapi the IFORTROOT variable is set and the filestructure is still identical to mine. I do have a omp_lib.mod in the include path. Am 27.05.2024 um 20:19 schrieb 夏宇阳: mstar.f90(57): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] USE OMP_LIB ^ sumpara.F(4): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] use omp_lib --^ sumpara.F(407): error #6363: The intrinsic data types of the arguments must be the same. [MAX] BUFSIZE=MAX(NKKVL/OMP_GET_NUM_THREADS()+1, 1000) -^ Three errors still exists in compile.msg. It seems that we need omp_lib.module. What is that? And how can we get it? Best wishes! -- --- 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] WIen2k install using Oneapi
mstar.f90(57): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] USE OMP_LIB ^ sumpara.F(4): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] use omp_lib --^ sumpara.F(407): error #6363: The intrinsic data types of the arguments must be the same. [MAX] BUFSIZE=MAX(NKKVL/OMP_GET_NUM_THREADS()+1, 1000) -^ Three errors still exists in compile.msg. It seems that we need omp_lib.module. What is that? And how can we get it? Best wishes! - 原始邮件 - 发件人: "Nestoklon Mikhail" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期一, 2024年 5 月 27日 下午 6:16:24 主题: Re: [Wien] WIen2k install using Oneapi For mstar I have no idea why the error occurs, did you forget to add -qopenmp flag in compiler options? For reformat, add int to definition of function in reformat.c (line 3 of file SRC_reformat/reformat.c should be "int main(argc,argv)") M. On Mon, 27 May 2024 at 10:06, 夏宇阳 < [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] > wrote: Thank you, sir. But some error still exists. SRC_mstar/compile.msg:mstar.f90(57): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_reformat/compile.msg:reformat.c:3:1: error: type specifier missing, defaults to 'int'; ISO C99 and later do not support implicit int [-Wimplicit-int] SRC_reformat/compile.msg:1 warning and 1 error generated. SRC_sumpara/compile.msg:sumpara.F(4): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] Best wishes! Xiayuyang - 原始邮件 - 发件人: "Nestoklon Mikhail" < [ mailto:nestok...@gmail.com | nestok...@gmail.com ] > 收件人: "A Mailing list for WIEN2k users" < [ mailto:wien@zeus.theochem.tuwien.ac.at | wien@zeus.theochem.tuwien.ac.at ] > 发送时间: 星期一, 2024年 5 月 27日 下午 3:38:06 主题: Re: [Wien] WIen2k install using Oneapi Dear Xiayuyang, From the errors it is clear that you did not recompile libxc with a new compiler. Note that fftw and elpa (if you use it) should be also recompiled. Sincerely yours, Mikhail On Mon, 27 May 2024 at 07:36, 夏宇阳 < [ mailto: [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] | [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] ] > wrote: Dear all, When i install Wien2K using OneAPI, i found "icc" was deprecated. There is only "icx". I followed the steps of Gavin Abo's guide just replaced all "icc" with "icx". And it came out errors after complie. SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T] SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_X] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_UNPOLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_C] SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not have a type, and must have an explicit type. [XC_POLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name does not have a type, and must have an explicit type. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_C] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO] SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_X] SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_INFO_GET_FLAGS] SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does
Re: [Wien] WIen2k install using Oneapi
The SRC_plot error was already solved by Jan Doumont in a previous thread: /Dear Peter, / / Interestingly, I get the same error when using IFORT with the newest oneapi... / / ifort -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/oneapi/mkl/2024.0/include -DHAVE_PTR_ALLOC_GENERICS -Ilib -free -gen-interface nosource -traceback -g -I../SRC_w2w/lib -I../SRC_w2w/lib -c modules.f -olib/modules.o -module lib ifort: remark #10448: Intel(R) Fortran Compiler Classic (ifort) is now deprecated and will be discontinued late 2024. Intel recommends that customers transition now to using the LLVM-based Intel(R) Fortran Compiler (ifx) for continued Windows* and Linux* support, new language support, new language features, and optimizations. Use '-diag-disable=10448' to disable this message. modules.f(195): error #6911: The syntax of this substring is invalid. [CART] inw%grid%len = (/ ( sqrt(sum( inw%grid%Cart(:,i)**2 )), i=1,3 ) /) --^ compilation aborted for modules.f (code 1) make: *** [Makefile:140: lib/modules.o] Error 1 / / However, I found the following workaround works with both ifort and ifx on oneapi 2024: / / do i=1,3 inw%grid%len(i) = sqrt(sum(inw%grid%cart(:,i)**2 )) end do / / i.e. to replace the implicit loop by an explicit one. / / BW Jan Doumont / Best regards, Michael Fechtelkord Am 27.05.2024 um 12:59 schrieb 夏宇阳: This is my compiler options. Current settings: M OpenMP switch: -qopenmp O Compiler options:-O -FR -mpl -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include L Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 P Preprocessor flags '-DParallel' R R_LIBS (LAPACK+BLAS):-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core F FFTW options:-DFFTW3 -I/home/xiayuyang/fftw-3.3.10/include FFTW-LIBS: -L/home/xiayuyang/fftw-3.3.10/lib -lfftw3 FFTW-PLIBS: -lfftw3_mpi X LIBX options:-DLIBXC -I/home/xiayuyang/libxc-6.2.2/include LIBXC-LIBS: -L/home/xiayuyang/libxc-6.2.2/lib -lxcf03 -lxc And the 195 lines of modules.f is: inw%grid%len = (/( sqrt(sum( inw%grid%Cart(:,i)**2 )), i=1,3 )/) Best wishes! Xiayuyang - 原始邮件 - 发件人: "Nestoklon Mikhail" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期一, 2024年 5 月 27日 下午 6:16:24 主题: Re: [Wien] WIen2k install using Oneapi For mstar I have no idea why the error occurs, did you forget to add -qopenmp flag in compiler options? For reformat, add int to definition of function in reformat.c (line 3 of file SRC_reformat/reformat.c should be "int main(argc,argv)") M. On Mon, 27 May 2024 at 10:06, 夏宇阳 < [mailto:harri...@sjtu.edu.cn |harri...@sjtu.edu.cn ] > wrote: Thank you, sir. But some error still exists. SRC_mstar/compile.msg:mstar.f90(57): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_reformat/compile.msg:reformat.c:3:1: error: type specifier missing, defaults to 'int'; ISO C99 and later do not support implicit int [-Wimplicit-int] SRC_reformat/compile.msg:1 warning and 1 error generated. SRC_sumpara/compile.msg:sumpara.F(4): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] Best wishes! Xiayuyang - 原始邮件 - 发件人: "Nestoklon Mikhail" < [mailto:nestok...@gmail.com |nestok...@gmail.com ] > 收件人: "A Mailing list for WIEN2k users" < [mailto:wien@zeus.theochem.tuwien.ac.at |wien@zeus.theochem.tuwien.ac.at ] > 发送时间: 星期一, 2024年 5 月 27日 下午 3:38:06 主题: Re: [Wien] WIen2k install using Oneapi Dear Xiayuyang, From the errors it is clear that you did not recompile libxc with a new compiler. Note that fftw and elpa (if you use it) should be also recompiled. Sincerely yours, Mikhail On Mon, 27 May 2024 at 07:36, 夏宇阳 < [ mailto: [mailto:harri...@sjtu.edu.cn |harri...@sjtu.edu.cn ] | [mailto:harri...@sjtu.edu.cn |harri...@sjtu.edu.cn ] ] > wrote: Dear all, When i install Wien2K using OneAPI, i found "icc" was deprecated. There is only "icx". I followed the steps of Gavin Abo's guide just replaced all "icc" with "icx". And it came out errors after complie. SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T] SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in
Re: [Wien] WIen2k install using Oneapi
This is my compiler options. Current settings: M OpenMP switch: -qopenmp O Compiler options:-O -FR -mpl -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include L Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 P Preprocessor flags '-DParallel' R R_LIBS (LAPACK+BLAS):-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core F FFTW options:-DFFTW3 -I/home/xiayuyang/fftw-3.3.10/include FFTW-LIBS: -L/home/xiayuyang/fftw-3.3.10/lib -lfftw3 FFTW-PLIBS: -lfftw3_mpi X LIBX options:-DLIBXC -I/home/xiayuyang/libxc-6.2.2/include LIBXC-LIBS: -L/home/xiayuyang/libxc-6.2.2/lib -lxcf03 -lxc And the 195 lines of modules.f is: inw%grid%len = (/( sqrt(sum( inw%grid%Cart(:,i)**2 )), i=1,3 )/) Best wishes! Xiayuyang - 原始邮件 - 发件人: "Nestoklon Mikhail" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期一, 2024年 5 月 27日 下午 6:16:24 主题: Re: [Wien] WIen2k install using Oneapi For mstar I have no idea why the error occurs, did you forget to add -qopenmp flag in compiler options? For reformat, add int to definition of function in reformat.c (line 3 of file SRC_reformat/reformat.c should be "int main(argc,argv)") M. On Mon, 27 May 2024 at 10:06, 夏宇阳 < [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] > wrote: Thank you, sir. But some error still exists. SRC_mstar/compile.msg:mstar.f90(57): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_reformat/compile.msg:reformat.c:3:1: error: type specifier missing, defaults to 'int'; ISO C99 and later do not support implicit int [-Wimplicit-int] SRC_reformat/compile.msg:1 warning and 1 error generated. SRC_sumpara/compile.msg:sumpara.F(4): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] Best wishes! Xiayuyang - 原始邮件 - 发件人: "Nestoklon Mikhail" < [ mailto:nestok...@gmail.com | nestok...@gmail.com ] > 收件人: "A Mailing list for WIEN2k users" < [ mailto:wien@zeus.theochem.tuwien.ac.at | wien@zeus.theochem.tuwien.ac.at ] > 发送时间: 星期一, 2024年 5 月 27日 下午 3:38:06 主题: Re: [Wien] WIen2k install using Oneapi Dear Xiayuyang, From the errors it is clear that you did not recompile libxc with a new compiler. Note that fftw and elpa (if you use it) should be also recompiled. Sincerely yours, Mikhail On Mon, 27 May 2024 at 07:36, 夏宇阳 < [ mailto: [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] | [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] ] > wrote: Dear all, When i install Wien2K using OneAPI, i found "icc" was deprecated. There is only "icx". I followed the steps of Gavin Abo's guide just replaced all "icc" with "icx". And it came out errors after complie. SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T] SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_X] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_UNPOLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_C] SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not have a type, and must have an explicit type. [XC_POLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name does not have a type, and must have an explicit type. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_C] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO]
Re: [Wien] WIen2k install using Oneapi
For mstar I have no idea why the error occurs, did you forget to add -qopenmp flag in compiler options? For reformat, add int to definition of function in reformat.c (line 3 of file SRC_reformat/reformat.c should be "int main(argc,argv)") M. On Mon, 27 May 2024 at 10:06, 夏宇阳 wrote: > Thank you, sir. > > But some error still exists. > > SRC_mstar/compile.msg:mstar.f90(57): error #7002: Error in opening the > compiled module file. Check INCLUDE paths. [OMP_LIB] > SRC_reformat/compile.msg:reformat.c:3:1: error: type specifier missing, > defaults to 'int'; ISO C99 and later do not support implicit int > [-Wimplicit-int] > SRC_reformat/compile.msg:1 warning and 1 error generated. > SRC_sumpara/compile.msg:sumpara.F(4): error #7002: Error in opening the > compiled module file. Check INCLUDE paths. [OMP_LIB] > SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this > substring is invalid. [CART] > SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this > substring is invalid. [CART] > > Best wishes! > Xiayuyang > - 原始邮件 - > 发件人: "Nestoklon Mikhail" > 收件人: "A Mailing list for WIEN2k users" > 发送时间: 星期一, 2024年 5 月 27日 下午 3:38:06 > 主题: Re: [Wien] WIen2k install using Oneapi > > Dear Xiayuyang, > From the errors it is clear that you did not recompile libxc with a new > compiler. > Note that fftw and elpa (if you use it) should be also recompiled. > > Sincerely yours, > Mikhail > > On Mon, 27 May 2024 at 07:36, 夏宇阳 < [ mailto:harri...@sjtu.edu.cn | > harri...@sjtu.edu.cn ] > wrote: > > > Dear all, > > When i install Wien2K using OneAPI, i found "icc" was deprecated. There is > only "icx". > > I followed the steps of Gavin Abo's guide just replaced all "icc" with > "icx". And it came out errors after complie. > > SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was > not generated by any release of this compiler. [XC_F03_LIB_M] > SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name > has not been declared. [XC_F03_FUNC_T] > SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name > has not been declared. [XC_F03_FUNC_INFO_T] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [XCCONST] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [VX_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [VC_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [EX_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [EC_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not > have a type, and must have an explicit type. [XC_FUNC_X] > SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not > have a type, and must have an explicit type. [XC_UNPOLARIZED] > SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not > have a type, and must have an explicit type. [XC_FUNC_C] > SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not > have a type, and must have an explicit type. [XC_POLARIZED] > SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name does not > have a type, and must have an explicit type. [XCCONST] > SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not > have a type, and must have an explicit type. [XC_INFO_C] > SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not > have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO] > SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name does not > have a type, and must have an explicit type. [XC_INFO_X] > SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This name does not > have a type, and must have an explicit type. [XC_F03_FUNC_INFO_GET_FLAGS] > SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does not > have a type, and must have an explicit type. [VC_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does not > have a type, and must have an explicit type. [EC_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(57): error #6404: This name does not > have a type, and must have an explicit type. [VX_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(57): error #6404: This name does not > have a type, and must have an explicit type. [EX_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was > not generated by any release of this compiler. [XC_F03_LIB_M] > SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name > has not been declared. [XC_F03_FUNC_T] > SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name > has not been declared. [XC_F03_FUNC_INFO_T] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not
Re: [Wien] WIen2k install using Oneapi
Thank you, sir. But some error still exists. SRC_mstar/compile.msg:mstar.f90(57): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_reformat/compile.msg:reformat.c:3:1: error: type specifier missing, defaults to 'int'; ISO C99 and later do not support implicit int [-Wimplicit-int] SRC_reformat/compile.msg:1 warning and 1 error generated. SRC_sumpara/compile.msg:sumpara.F(4): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [OMP_LIB] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring is invalid. [CART] Best wishes! Xiayuyang - 原始邮件 - 发件人: "Nestoklon Mikhail" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期一, 2024年 5 月 27日 下午 3:38:06 主题: Re: [Wien] WIen2k install using Oneapi Dear Xiayuyang, From the errors it is clear that you did not recompile libxc with a new compiler. Note that fftw and elpa (if you use it) should be also recompiled. Sincerely yours, Mikhail On Mon, 27 May 2024 at 07:36, 夏宇阳 < [ mailto:harri...@sjtu.edu.cn | harri...@sjtu.edu.cn ] > wrote: Dear all, When i install Wien2K using OneAPI, i found "icc" was deprecated. There is only "icx". I followed the steps of Gavin Abo's guide just replaced all "icc" with "icx". And it came out errors after complie. SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T] SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_X] SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not have a type, and must have an explicit type. [XC_UNPOLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC_C] SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not have a type, and must have an explicit type. [XC_POLARIZED] SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name does not have a type, and must have an explicit type. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_C] SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO] SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO_X] SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_INFO_GET_FLAGS] SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does not have a type, and must have an explicit type. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does not have a type, and must have an explicit type. [EC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(57): error #6404: This name does not have a type, and must have an explicit type. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(57): error #6404: This name does not have a type, and must have an explicit type. [EX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T] SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [XCCONST] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VX_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [VC_SWITCH] SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does not exist or is not accessible. [EX_SWITCH]
Re: [Wien] WIen2k install using Oneapi
Dear Xiayuyang, >From the errors it is clear that you did not recompile libxc with a new compiler. Note that fftw and elpa (if you use it) should be also recompiled. Sincerely yours, Mikhail On Mon, 27 May 2024 at 07:36, 夏宇阳 wrote: > Dear all, > > When i install Wien2K using OneAPI, i found "icc" was deprecated. There is > only "icx". > > I followed the steps of Gavin Abo's guide just replaced all "icc" with > "icx". And it came out errors after complie. > > SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was > not generated by any release of this compiler. [XC_F03_LIB_M] > SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name > has not been declared. [XC_F03_FUNC_T] > SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name > has not been declared. [XC_F03_FUNC_INFO_T] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [XCCONST] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [VX_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [VC_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [EX_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [EC_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not > have a type, and must have an explicit type. [XC_FUNC_X] > SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not > have a type, and must have an explicit type. [XC_UNPOLARIZED] > SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not > have a type, and must have an explicit type. [XC_FUNC_C] > SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not > have a type, and must have an explicit type. [XC_POLARIZED] > SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name does not > have a type, and must have an explicit type. [XCCONST] > SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not > have a type, and must have an explicit type. [XC_INFO_C] > SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not > have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO] > SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name does not > have a type, and must have an explicit type. [XC_INFO_X] > SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This name does not > have a type, and must have an explicit type. [XC_F03_FUNC_INFO_GET_FLAGS] > SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does not > have a type, and must have an explicit type. [VC_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does not > have a type, and must have an explicit type. [EC_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(57): error #6404: This name does not > have a type, and must have an explicit type. [VX_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(57): error #6404: This name does not > have a type, and must have an explicit type. [EX_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was > not generated by any release of this compiler. [XC_F03_LIB_M] > SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived type name > has not been declared. [XC_F03_FUNC_T] > SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived type name > has not been declared. [XC_F03_FUNC_INFO_T] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [XCCONST] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [VX_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [VC_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [EX_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in only-list does > not exist or is not accessible. [EC_SWITCH] > SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not > have a type, and must have an explicit type. [XC_FUNC_X] > SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does not > have a type, and must have an explicit type. [XC_UNPOLARIZED] > SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does not > have a type, and must have an explicit type. [XC_FUNC_C] > SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does not > have a type, and must have an explicit type. [XC_POLARIZED] > SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name does not > have a type, and must have an explicit type. [XCCONST] > SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does not >
