[Wien] Problem compiling wien2k using oneAPI 2024 ifort

[Peter Blaha]

You need to provide more info.

In particular the compiler options (did you use the defaults coming from 
siteconfig (with Intel compiler as "system") ?

Then look into  the individual directories where the errors occured (eg. 
SRC_3ddens) and checkout the full error messages listed in 
compile.msg. (Don't append the whole file, but cut out the relevant lines)

Most problems seem to stem from your definitions for the FFTW3 libraries 
(although I do not see an error in lapw0 ???).

For 3ddens I see a "missing FFTPACK". This should never occur, unless 
you did not specify the -DFFTW3 compiler option

Make sure, you use a FFTW3 library compiled with   ifort  (not with 
gfortran) !


Am 18.09.2024 um 08:11 schrieb negev HPC:
> Dear wien2k user,
> 
> I am currently using an HPC cluster consisting of 46 nodes, each 
> equipped with 32 Intel Xeon Gold 6130 processors and connected via a 56 
> GB/s InfiniBand network. The operating system in use is Rocky Linux 8.9.1-1.
> 
> I attempted to install Wien2k version 24.1 using oneAPI 2024.2.1, but 
> encountered errors when using the ifort compiler.
> 
> Here are the errors that I got using  compiler, can anyone assist ?
> 
> SRC_3ddens/compile.msg:3ddens.F(20): error #7002: Error in opening the 
> compiled module file. Check INCLUDE paths. [FFTPACK]
> SRC_3ddens/compile.msg:make: *** [Makefile:84: 3ddens.o] Error 1
> SRC_dstart/compile.msg:charge.f: error #5633: **Internal compiler error: 
> segmentation violation signal raised** Please report this error along 
> with the circumstances in which it occurred in a Software Problem 
> Report. Note: File and line given may not be explicit cause of this error.
> SRC_dstart/compile.msg:make[1]: *** [Makefile:137: charge.o] Error 3
> SRC_dstart/compile.msg:make: *** [Makefile:93: para] Error 2
> SRC_hf/compile.msg:charge.f: error #5633: **Internal compiler error: 
> segmentation violation signal raised** Please report this error along 
> with the circumstances in which it occurred in a Software Problem 
> Report. Note: File and line given may not be explicit cause of this error.
> SRC_hf/compile.msg:make[1]: *** [Makefile:275: charge.o] Error 3
> SRC_hf/compile.msg:make: *** [Makefile:189: rp] Error 2
> SRC_hf/compile.msg:charge.f: error #5633: **Internal compiler error: 
> segmentation violation signal raised** Please report this error along 
> with the circumstances in which it occurred in a Software Problem 
> Report. Note: File and line given may not be explicit cause of this error.
> SRC_hf/compile.msg:make[1]: *** [Makefile:275: charge.o] Error 3
> SRC_hf/compile.msg:make: *** [Makefile:193: cp] Error 2
> SRC_lapw1/compile.msg:make[1]: *** [Makefile:194: lapw1_mpi] Error 1
> SRC_lapw1/compile.msg:make: *** [Makefile:178: rp] Error 2
> SRC_lapw1/compile.msg:make[1]: *** [Makefile:197: lapw1c_mpi] Error 1
> SRC_lapw1/compile.msg:make: *** [Makefile:182: cp] Error 2
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(63): error #5102: Cannot open 
> include file 'fftw3-mpi.f03'
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(80): error #6404: This name 
> does not have a type, and must have an explicit type. 
> [FFTW_MPI_LOCAL_SIZE_3D]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(83): error #6404: This name 
> does not have a type, and must have an explicit type. [FFTW_ALLOC_COMPLEX]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(114): error #6404: This name 
> does not have a type, and must have an explicit type. [FFTW_FORWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(115): error #6404: This name 
> does not have a type, and must have an explicit type. [FFTW_ESTIMATE]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(111): error #6404: This name 
> does not have a type, and must have an explicit type. [FFTW_MPI_PLAN_DFT_3D]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(119): error #6404: This name 
> does not have a type, and must have an explicit type. [FFTW_BACKWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(127): error #6601: In a CASE 
> statement, the case-value must be a constant expression. [FFTW_FORWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(127): error #6612: In a CASE 
> statement, the case-value must be of type INTEGER, CHARACTER, or 
> LOGICAL. [FFTW_FORWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(127): error #6611: The 
> case-value must be of the same type as the case-expr. [FFTW_FORWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(129): error #6601: In a CASE 
> statement, the case-value must be a constant expression. [FFTW_BACKWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(129): error #6612: In a CASE 
> statement, the case-value must be of type INTEGER, CHARACTER, or 
> LOGICAL. [FFTW_BACKWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(129): error #6611: The 
> case-value must be of the same type as the case-expr. [FFTW_BACKWARD]
> SRC_lapw2/compile.msg:make[1]: *** [Makefile:270: fft_modules.o] Error 1
> SRC_lapw2/compile.msg:make: *** [Makefile:177: rp] Error 2
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(63): error #5102: Cannot open 
> include file 'fftw3-mpi.f03'
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(80): error #6404: This name 
> does not have a type, and must have an explicit type. 
> [FFTW_MPI_LOCAL_SIZE_3D]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(83): error #6404: This name 
> does not have a type, and must have an explicit type. [FFTW_ALLOC_COMPLEX]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(114): error #6404: This name 
> does not have a type, and must have an explicit type. [FFTW_FORWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(115): error #6404: This name 
> does not have a type, and must have an explicit type. [FFTW_ESTIMATE]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(111): error #6404: This name 
> does not have a type, and must have an explicit type. [FFTW_MPI_PLAN_DFT_3D]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(119): error #6404: This name 
> does not have a type, and must have an explicit type. [FFTW_BACKWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(127): error #6601: In a CASE 
> statement, the case-value must be a constant expression. [FFTW_FORWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(127): error #6612: In a CASE 
> statement, the case-value must be of type INTEGER, CHARACTER, or 
> LOGICAL. [FFTW_FORWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(127): error #6611: The 
> case-value must be of the same type as the case-expr. [FFTW_FORWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(129): error #6601: In a CASE 
> statement, the case-value must be a constant expression. [FFTW_BACKWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(129): error #6612: In a CASE 
> statement, the case-value must be of type INTEGER, CHARACTER, or 
> LOGICAL. [FFTW_BACKWARD]
> SRC_lapw2/compile.msg:fft_modules_tmp_.F(129): error #6611: The 
> case-value must be of the same type as the case-expr. [FFTW_BACKWARD]
> SRC_lapw2/compile.msg:make[1]: *** [Makefile:270: fft_modules.o] Error 1
> SRC_lapw2/compile.msg:make: *** [Makefile:181: cp] Error 2
> SRC_lapwso/compile.msg:make[1]: *** [Makefile:123: lapwso_mpi] Error 1
> SRC_lapwso/compile.msg:make: *** [Makefile:116: para] Error 2
> SRC_nlvdw/compile.msg:calc_vvdw.F(21): error #7002: Error in opening the 
> compiled module file. Check INCLUDE paths. [FFTPACK]
> SRC_nlvdw/compile.msg:calc_vvdw.F(21): error #6580: Name in only-list 
> does not exist or is not accessible. [C3FFT]
> SRC_nlvdw/compile.msg:make[1]: *** [Makefile:159: calc_vvdw.o] Error 1
> SRC_nlvdw/compile.msg:make: *** [Makefile:110: seq] Error 2
> SRC_nmr/compile.msg:make[1]: *** [Makefile:187: nmr_mpi] Error 1
> SRC_nmr/compile.msg:make: *** [Makefile:171: rp] Error 2
> SRC_nmr/compile.msg:make[1]: *** [Makefile:190: nmrc_mpi] Error 1
> SRC_nmr/compile.msg:make: *** [Makefile:175: cp] Error 2
> 
> 
> 
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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