[Wien] errors @ wien2k_21.1 compilation

Tue Aug 3 12:03:22 CEST 2021

why do you mix different versions of the intel compilers from 2013 and 2018 ?
-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 

seems your setup is still faulty

I am able to compile the latest Wien2k Version with the OneApi of Intel without problems, the same is true for older Versions, if I don't mix them up

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von venky ch [chvenkateshphy at gmail.com]
Gesendet: Dienstag, 3. August 2021 11:48
An: L-marks at northwestern.edu
Cc: A Mailing list for WIEN2k users
Betreff: Re: [Wien] errors @ wien2k_21.1 compilation

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

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