[Wien] errors @ wien2k_21.1 compilation
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Aug 3 12:04:42 CEST 2021
Not a big surprise.
The routine pzheevr.f does not exist in Intels mkl from 2013.
You have to use a more recent ifort compiler.
The new oneAPI from Intel is free of charge.
Am 8/3/21 um 11:48 AM schrieb venky ch:
> Dear Prof. Marks,
> Thanks for your email and suggestions. I have updated the mpi compiler
> and re-compiled the wien2k again. Although, the earlier problems seem to
> be solved. However, I have another error as given below.
>
> This is related to "seclit_par_tmp_.F:(.text+0x4755): undefined
> reference to `pzheevr_'"
>
> =========
>
> mpiifort -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> -assume buffered_io -I/opt/intel/composer_xe_2013.1.117/mkl/include
> -I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include
> -DParallel -c seclit_par_tmp_.F
> mv seclit_par_tmp_.o seclit_par.o
> rm seclit_par_tmp_.F
> mpiifort -o ./lapw1c_mpi abc.o atpar.o bandv1.o calkpt.o cbcomb.o
> charge.o coors.o cputim.o dblr2k.o dgeqrl.o dgewy.o dgewyg.o dlbrfg.o
> dsbein1.o dscgst.o dstebz2.o dsyevx2.o dsyr2m.o dsyrb4.o dsyrb5l.o
> dsyrdt4.o dsywyv.o dsyxev4.o dvbes1.o eisps.o errclr.o errflg.o
> find_nloat.o forfhs.o gaunt.o gbass.o gtfnam.o hamilt.o hns.o horb.o
> inikpt.o inilpw.o lapw1.o latgen.o lmsort.o locdef.o lohns.o lopw.o
> matmm.o modules.o nn.o outerr.o outwinb.o ph.o prtkpt.o prtres.o
> pzheevx16.o rdswar.o rint13.o rotate.o rotdef.o seclit.o seclr4.o
> seclr5.o select.o service.o setkpt.o setwar.o sphbes.o stern.o SymmRot.o
> tapewf.o t3j.o t3j0.o ustphx.o vectf.o warpin.o wfpnt.o wfpnt1.o ylm.o
> zhcgst.o zheevx2.o zher2m.o jacdavblock.o make_albl.o global2local.o
> par_syrk.o my_dsygst.o refblas_dtrsm.o seclit_par.o pdsyevx17.o
> pdstebz17.o pdgetri_my.o pzgetri_my.o pdgetrf_my.o pzgetrf_my.o
> W2kutils.o W2kinit.o -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback -assume buffered_io
> -I/opt/intel/composer_xe_2013.1.117/mkl/include
> -I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include
> -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lpthread -lm -ldl
> -liomp5 -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64
> -lmkl_scalapack_lp64 -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64
> -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
> seclit_par.o: In function `seclit_par_':
> seclit_par_tmp_.F:(.text+0x4755): undefined reference to `pzheevr_'
> seclit_par_tmp_.F:(.text+0x4d80): undefined reference to `pzheevr_'
> make[1]: *** [lapw1c_mpi] Error 1
> make[1]: Leaving directory
> `/home/proj/21/isuch/soft/wien2k_install/18/SRC_lapw1'
> make: *** [cp] Error 2
>
> ==============
>
> Thanks in advance
>
> Venkatesh
> Postdoctoral Fellow,
> Instrumentation and Applied Physics Department
> IISc Bangalore, India
>
> On Thu, Jul 29, 2021 at 9:07 PM Laurence Marks <laurence.marks at gmail.com
> <mailto:laurence.marks at gmail.com>> wrote:
>
> See
> https://www.google.com/search?q=locale%3A+Cannot+set+LC_CTYPE+to+default+locale%3A+No+such+file+or+directory
> <https://www.google.com/search?q=locale%3A+Cannot+set+LC_CTYPE+to+default+locale%3A+No+such+file+or+directory>
>
> 1) If it is a cluster, ask the sys_admin
> 2) Reinstall/update your OS
> 3) Check your .bashrc and similar
> 4) Post to one of those lists. I know enough to know this is a
> problem, but not enough to solve the issue. This is certainly not
> the right list for help on this, it is an OS problem.
>
> On Thu, Jul 29, 2021 at 10:25 AM venky ch <chvenkateshphy at gmail.com
> <mailto:chvenkateshphy at gmail.com>> wrote:
>
>
> Dear Prof. Marks,
>
> thanks for your reply. I have searched in the internet and tried
> to solve it. But yet it is not solved . Whenever I tried with "
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/glibc-2.14/build ",
> there is an error as shown in below. Can you suggest me what are
> steps to be followed to solve this issue. I am also requesting
> wien2k users to help me to solve this issue.
>
> thanks
>
> venkatesh
> =============
>
> [isuch at delta-cluster ~]$ export
> LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/glibc-2.14/build
> [isuch at delta-cluster ~]$ locale
> locale: Cannot set LC_CTYPE to default locale: No such file or
> directory
> locale: Cannot set LC_MESSAGES to default locale: No such file
> or directory
> locale: Cannot set LC_ALL to default locale: No such file or
> directory
> LANG=en_US.UTF-8
> LC_CTYPE="en_US.UTF-8"
> LC_NUMERIC="en_US.UTF-8"
> LC_TIME="en_US.UTF-8"
> LC_COLLATE="en_US.UTF-8"
> LC_MONETARY="en_US.UTF-8"
> LC_MESSAGES="en_US.UTF-8"
> LC_PAPER="en_US.UTF-8"
> LC_NAME="en_US.UTF-8"
> LC_ADDRESS="en_US.UTF-8"
> LC_TELEPHONE="en_US.UTF-8"
> LC_MEASUREMENT="en_US.UTF-8"
> LC_IDENTIFICATION="en_US.UTF-8"
> LC_ALL=en_US.UTF-8
> [isuch at delta-cluster ~]$
>
>
> /etc/environment is empty
>
> /usr/bin contains locale
>
>
>
> echo "en_US.UTF-8 UTF-8" > /etc/locale.gen
> echo "fr_FR.UTF-8 UTF-8" >> /etc/locale.gen
> locale-gen
>
> but don't have the locale.gen file at /etc/
>
>
>
>
> echo "LC_ALL=en_US.UTF-8" >> /etc/environment
> echo "en_US.UTF-8 UTF-8" >> /etc/locale.gen
> echo "LANG=en_US.UTF-8" > /etc/locale.conf
> locale-gen en_US.UTF-8
>
>
> but don't have the locale.conf file at /etc/
>
>
> ===========
>
> On Thu, Jul 29, 2021 at 2:14 PM Laurence Marks
> <laurence.marks at gmail.com <mailto:laurence.marks at gmail.com>> wrote:
>
> You have serious problems with how your computer/cluster is
> setup. These need to be resolved for Wien2k to work, and for
> many other things as well.
>
> The most obvious one is your locale, which you almost
> certainly cannot cure by just using the -no-multibyte-chars
> flag.
>
> You can look it up, but briefly, most code is written for
> the Latin alphabet which fits into 256 ASCII code, i.e 1
> byte. Computers can use other alphabets, but these can
> require more than one byte. This can work for some things,
> but many others can fail. I very much doubt that Wien2k
> (including the parts for w2web, python and others) will work
> beyond English or similar languages (French, German etc). It
> probably does not work with Russian, Japanese, Chinese or
> Korean alphabets -- maybe someone can confirm. What language
> is your computer set to?
>
> I strongly suggest that you reset your computer/login to use
> a Latin alphabet, when the LC_ALL issues should go away. In
> the process you will probably update your OS, which will
> probably solve the memcpy problem, which is perhaps due to
> messed up gcc libraries although it might be other compile
> options.
>
> A partial response.
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to
> think what nobody else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
>
> On Thu, Jul 29, 2021, 01:11 venkatesh chandragiri
> <venkyphysicsiitm at gmail.com
> <mailto:venkyphysicsiitm at gmail.com>> wrote:
>
> Dear Wien2k users,
>
> Recently, I got an opportunity to work with Wien2k after
> a very long time. I have tried to compile the
> Wien2k_21.1. At first, i tried to compile using old
> ifort compilers and this leads to an error as given below
>
> ====
> SRC_lapw0/compile.msg:lapw0.F(2370): error #6404: This
> name does not have a type, and must have an explicit
> type. [FINDLOC]
> =====
> Later, I have searched in the mailing-list and found
> out that I need to use the latest ifort compilers to
> compile the Wien2k.
>
> Now, I tried to compile the Wien2k again using recent
> ifort compilers. This leads to another kind of error as
> given below
>
> ====
> icc -c W2kutils.c
> Catastrophic error: could not set locale "" to allow
> processing of multibyte characters
>
> compilation aborted for W2kutils.c (code 4)
> make[1]: *** [W2kutils.o] Error 4
>
> ========
>
> Again, I did a search on the website to bypass this
> error using flag setting " -no-multibyte-chars " for
> both ifort and icc. This time it gives only a
> warning message as given below
> =====
> /bin/sh: warning: setlocale: LC_ALL: cannot change
> locale (en_US.utf8)
> /bin/sh: warning: setlocale: LC_ALL: cannot change
> locale (en_US.utf8)
>
> =====
>
> Although, if one can neglect these warning messages,
> there is an error in the compilation process in almost
> all SRC_* directories as given below and I am unable to
> find the details of it.
>
> ========
> /home/pkg/lic/intel_parallel_studio_composer/2020/compilers_and_libraries_2020.0.166/linux/compiler/lib/intel64_lin/libintlc.so.5:
> undefined reference to `memcpy at GLIBC_2.14'
> make[1]: *** [nmrc_mpi] Error 1
>
> ======
>
> Kindly help me to resolve this error as well as those
> warning messages.
>
> thanks
> venkatesh
>
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>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought" Albert Szent-Györgyi
>
>
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--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
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