<div dir="ltr"><div>the corresponding compiler and linker options are as follows</div><div><br></div><div>Recommended options for system linuxifc are:<br> Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include<br> Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5<br> Preprocessor flags: '-DParallel'<br> R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core<br><br> Current settings:<br> O Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include<br> L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5<br> P Preprocessor flags '-DParallel'<br> R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core<br> X LIBX options: -DLIBXC -I/opt/etsf/include<br> LIBXC-LIBS: -L/opt/etsf/lib/ -lxcf03 -lxc<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, May 25, 2019 at 2:25 PM Indranil mal <<a href="mailto:indranil.mal@gmail.com">indranil.mal@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>After setting the compiler ifort and icc and setting the parallel config as follows <br></div><div>Current settings:<br><br> Parallel compiler : mpiifort<br> SCALAPACK_LIBS : -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64<br> FFTW_OPT : -DFFTW3 -I/opt/fftw/include <br> FFTW_LIBS : -L/opt/fftw/lib64 -lfftw3<br> FFTW_PLIBS : -lfftw3_mpi<br> ELPA_OPT : <br> ELPA_LIBS : <br> FPOPT(par.comp.options): -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include<br> MPIRUN command : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_<br></div><div><br></div><div>without installing ELPA and linked fftw3 of intel parallel studio <br></div><div>I got the error <br></div><div><br></div><div>SRC_lapw0/compile.msg:inputpars.F(6): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M]</div>SRC_lapw0/compile.msg:inputpars.F(17): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T]<br>SRC_lapw0/compile.msg:inputpars.F(18): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T]<br>SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC]<br>SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not have a type, and must have an explicit type. [XC_UNPOLARIZED]<br>SRC_lapw0/compile.msg:inputpars.F(163): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO]<br>SRC_lapw0/compile.msg:inputpars.F(163): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO]<br>SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_INFO_GET_FAMILY]<br>SRC_lapw0/compile.msg:inputpars.F(164): error #6608: In a CASE statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL. [XC_F03_FUNC_INFO_GET_FAMILY]<br>SRC_lapw0/compile.msg:inputpars.F(165): error #6404: This name does not have a type, and must have an explicit type. [XC_FAMILY_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(165): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(165): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(165): error #6404: This name does not have a type, and must have an explicit type. [XC_FAMILY_HYB_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(165): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_HYB_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(165): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_HYB_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(174): error #6608: In a CASE statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL. [XC_F03_FUNC_INFO_GET_FAMILY]<br>SRC_lapw0/compile.msg:inputpars.F(175): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(175): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(175): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_HYB_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(175): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_HYB_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(190): error #6608: In a CASE statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL. [XC_F03_FUNC_INFO_GET_FAMILY]<br>SRC_lapw0/compile.msg:inputpars.F(191): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(191): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(191): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_HYB_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(191): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_HYB_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(196): error #6608: In a CASE statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL. [XC_F03_FUNC_INFO_GET_FAMILY]<br>SRC_lapw0/compile.msg:inputpars.F(197): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(197): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(197): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_HYB_MGGA]<br>SRC_lapw0/compile.msg:inputpars.F(197): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_HYB_MGGA]<br>SRC_lapw0/compile.msg:/tmp/ifort1JKsyy.i(862): catastrophic error: Too many errors, exiting<br><br>SRC_lapw0/compile.msg:make[1]: *** [inputpars.o] Error 1<br>SRC_lapw0/compile.msg:make: *** [para] Error 2<br>SRC_lapw2/compile.msg:make[1]: *** [lapw2_mpi] Error 1<br>SRC_lapw2/compile.msg:make: *** [rp] Error 2<br>SRC_lapw2/compile.msg:make[1]: *** [lapw2c_mpi] Error 1<br>SRC_lapw2/compile.msg:make: *** [cp] Error 2<br>SRC_nlvdw/compile.msg:fft_modules.F(69): error #5102: Cannot open include file 'fftw3-mpi.f03'<br>SRC_nlvdw/compile.msg:fft_modules.F(86): error #6404: This name does not have a type, and must have an explicit type. [FFTW_MPI_LOCAL_SIZE_3D]<br>SRC_nlvdw/compile.msg:fft_modules.F(89): error #6404: This name does not have a type, and must have an explicit type. [FFTW_ALLOC_COMPLEX]<br>SRC_nlvdw/compile.msg:fft_modules.F(120): error #6404: This name does not have a type, and must have an explicit type. [FFTW_FORWARD]<br>SRC_nlvdw/compile.msg:fft_modules.F(121): error #6404: This name does not have a type, and must have an explicit type. [FFTW_ESTIMATE]<br>SRC_nlvdw/compile.msg:fft_modules.F(117): error #6404: This name does not have a type, and must have an explicit type. [FFTW_MPI_PLAN_DFT_3D]<br>SRC_nlvdw/compile.msg:fft_modules.F(125): error #6404: This name does not have a type, and must have an explicit type. [FFTW_BACKWARD]<br>SRC_nlvdw/compile.msg:fft_modules.F(133): error #6601: In a CASE statement, the case-value must be a constant expression. [FFTW_FORWARD]<br>SRC_nlvdw/compile.msg:fft_modules.F(133): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [FFTW_FORWARD]<br>SRC_nlvdw/compile.msg:fft_modules.F(133): error #6611: The case-value must be of the same type as the case-expr. [FFTW_FORWARD]<br>SRC_nlvdw/compile.msg:fft_modules.F(135): error #6601: In a CASE statement, the case-value must be a constant expression. [FFTW_BACKWARD]<br>SRC_nlvdw/compile.msg:fft_modules.F(135): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [FFTW_BACKWARD]<br>SRC_nlvdw/compile.msg:fft_modules.F(135): error #6611: The case-value must be of the same type as the case-expr. [FFTW_BACKWARD]<br>SRC_nlvdw/compile.msg:make[1]: *** [fft_modules.o] Error 1<br>SRC_nlvdw/compile.msg:make: *** [para] Error 2<br>SRC_nmr/compile.msg:make[1]: *** [nmr_mpi] Error 1<br>SRC_nmr/compile.msg:make: *** [rp] Error 2<br>SRC_nmr/compile.msg:make[1]: *** [nmrc_mpi] Error 1<br><div>SRC_nmr/compile.msg:make: *** [cp] Error 2</div><div><br></div><div>please help<br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 24, 2019 at 5:44 PM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">For WIEN2k 18.2 to disable parallel after siteconfig has been ran once, <br>
you can try:<br>
<br>
./siteconfig<br>
P Configure Parallel Execution<br>
Shared Memory Architecture? (y/N) y<br>
Enter N / your_specific_command: N<br>
Do you ... intend to run finegrained parallel? ... (y/N) N<br>
<br>
To change parallel settings after siteconfig has been ran once with <br>
parallel enabled (with y to finegrained parallel):<br>
<br>
./siteconfig<br>
O Compiling Options<br>
PO Parallel Options<br>
<br>
To run siteconfig to get the install prompts like for the first time, <br>
remove the WIEN2k_INSTALLDATE file in your WIEN2k install folder [ <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html</a> <br>
].<br>
<br>
If you prefer to edit the siteconfig files in a text editor (after <br>
siteconfig has been ran once) before running siteconfig again, there are <br>
the files:<br>
<br>
WIEN2k_SYSTEM<br>
WIEN2k_OPTIONS<br>
WIEN2k_COMPILER<br>
WIEN2k_MPI<br>
parallel_options<br>
<br>
When I have to reinstall, install on other system with the same <br>
settings, or move to newer WIEN2k, I have found it convenient to keep <br>
the above files around. As long as there wasn't any changes between <br>
WIEN2k versions that affected those files, I could use the files. In <br>
particular the WIEN2k_OPTIONS file, where after siteconfig had been ran <br>
once, I replaced WIEN2k_OPTIONS (made with a set of working settings <br>
[1]) in my WIENROOT directory, then did for example:<br>
<br>
./siteconfig<br>
O Compiling Options (to load the WIEN2k_OPTIONS)<br>
S Save and Quit (to save the WIEN2k_OPTIONS and have siteconfig <br>
automatically updated the Makefiles)<br>
R Compile/Recompile<br>
A Compile all programs<br>
<br>
[1] <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17911.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17911.html</a><br>
<br>
On 5/23/2019 11:21 PM, Pavel Ondračka wrote:<br>
> Right, as was written in the previous email, the provided config is a<br>
> weird mix of ifort and gfortran options, also at some point in<br>
> siteconfig you did chose that you want parallel build which now fails.<br>
><br>
>> SRC_dstart/compile.msg:make: *** [para] Error 2<br>
> All the errors which I have seen up to now are from building parallel<br>
> mpi programs. It is likely that the serial stuff still built fine.<br>
> BTW Even after fixing the flags (using for example instruction in the<br>
> Gavins email) you will still miss the mpi libraries, therefore it will<br>
> not help much. Unfortunately, I don't know how to disable the parallel<br>
> build after it has been enabled (and in general the siteconfig is not<br>
> very good at clearing completely already set options), so you just have<br>
> to ignore the errors for now and hope that the rest is fine (or clean<br>
> your Wien2k folder, start from scratch with fresh gfortran config, and<br>
> when it asks you about finegrained parallel just say no).<br>
><br>
> The more important thing is, after using the new compile flags I have<br>
> suggested in an earlier email, together with -lopenblas instead of the<br>
> -lapack -lblas flags for the linker (and optionally with the provided<br>
> patch), is the lapw1 faster?<br>
><br>
> Best regards<br>
> Pavel<br>
><br>
> On Thu, 2019-05-23 at 20:18 -0600, Gavin Abo wrote:<br>
>> The -mp1, -pad, -traceback, and so on look like ifort specific<br>
>> compiler flags .<br>
>> If you are using gfortran, compiler flags for gfortran need to be<br>
>> used for the Compiling Options in siteconfig. A good starting<br>
>> pointing is to use the "Recommended options" by siteconfig for<br>
>> linuxgfortran, which is seen in the post [1], before you start<br>
>> customizing it with your own flags. For example, gfortan has<br>
>> -fbacktrace [2] instead of the -trackback that ifort has [3].<br>
>> [1]<br>
>> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17903.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17903.html</a><br>
>> [2] <a href="https://gcc.gnu.org/onlinedocs/gfortran/Option-Summary.html" rel="noreferrer" target="_blank">https://gcc.gnu.org/onlinedocs/gfortran/Option-Summary.html</a><br>
>> [3]<br>
>> <a href="https://software.intel.com/en-us/fortran-compiler-developer-guide-and-reference-traceback" rel="noreferrer" target="_blank">https://software.intel.com/en-us/fortran-compiler-developer-guide-and-reference-traceback</a><br>
>><br>
>> On 5/23/2019 12:37 PM, Indranil mal wrote:<br>
>>> I did the patching but after compiling I am getting the<br>
>>> SRC_dstart/compile.msg:gfortran: error: buffered_io: No such file<br>
>>> or directory<br>
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line<br>
>>> option ‘-mp1’<br>
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line<br>
>>> option ‘-prec_div’; did you mean ‘-mrecip’?<br>
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line<br>
>>> option ‘-pc80’; did you mean ‘-mpc80’?<br>
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line<br>
>>> option ‘-pad’<br>
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line<br>
>>> option ‘-ip’; did you mean ‘-p’?<br>
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line<br>
>>> option ‘-traceback’<br>
>>> SRC_dstart/compile.msg:gfortran: error: unrecognized command line<br>
>>> option ‘-assume’; did you mean ‘-msse’?<br>
>>> SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1<br>
>>> SRC_dstart/compile.msg:make: *** [para] Error 2<br>
>>> ...<br>
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</blockquote></div>
</blockquote></div>