[Wien] WIen2k install using Oneapi
Michael Fechtelkord
Michael.Fechtelkord at ruhr-uni-bochum.de
Mon May 27 13:21:25 CEST 2024
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"<nestoklon at gmail.com>
> 收件人: "A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>
> 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:harriron at sjtu.edu.cn |harriron at 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:nestoklon at gmail.com |nestoklon at gmail.com ] >
> 收件人: "A Mailing list for WIEN2k users" < [mailto:wien at zeus.theochem.tuwien.ac.at |wien at 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:harriron at sjtu.edu.cn |harriron at sjtu.edu.cn ] | [mailto:harriron at sjtu.edu.cn |harriron at 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]
> 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_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]
>
> what should i do to solve it?
>
> Best wishes!
>
> Xiayuyang
>
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--
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.Fechtelkord at ruhr-uni-bochum.de
Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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