[Wien] WIen2k install using Oneapi
夏宇阳
harriron at sjtu.edu.cn
Mon May 27 12:59:12 CEST 2024
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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