Re: [Wien] Compilation error of Libxc during installation of WIEN2K 23.2

Subject: Re: [Wien] Compilation error of Libxc during installation of WIEN2K 23.2 Dear Peter, Thank you. I might have downloaded it from a different website but I did compile it. Just now I downloaded it from the link you had shared and tried to compile, when I gave the command autoreconf -i

Re: [Wien] Compilation error of Libxc during installation of WIEN2K 23.2

guide what should I do. Thank you. With warm regards, Pranjal -Original Message- From: Wien On Behalf Of Peter Blaha Sent: Monday, March 25, 2024 3:59 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Compilation error of Libxc during installation of WIEN2K 23.2 The libxc site

Re: [Wien] Compilation error of Libxc during installation of WIEN2K 23.2

The libxc site has been moved recently to: https://libxc.gitlab.io/ After download, you have to compile it. Did you do this ? Then you need to configure wien2k in siteconfig properly for using libxc. Am 25.03.2024 um 15:29 schrieb Pranjal Nandi: Dear All, Hello. While compiling the 23.2

[Wien] Compilation error of Libxc during installation of WIEN2K 23.2

Dear All, Hello. While compiling the 23.2 version, the link mentioned in the pdf (which contains the codes used for the compilation) to install libxc was NOT working (http://www.tddft.org/programs/libxc/down.php?file=6.2.2/libxc-6.2.2.tar.gz). So I tried to download it from other websites and

Re: [Wien] compilation of Wien2k with GNU OpenMPI, but with MKL library ?

I believe it should be possible, at least the MKL link time advisor  https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-link-line-advisor.html definitely allows to select GNU compiler and OpenMPI. But yeah, it might be more painful than going either fully Intel® oneAPI or GNU

Re: [Wien] compilation of Wien2k with GNU OpenMPI, but with MKL library ?

As far as I know, you cannot mix libraries compiled with ifort or with GNU compilers. At least in previous times, the objects would have one or 2 "_" in their reference and it would not fit together. Maybe there are some options to fix this, but I do not know. My recommendations is

[Wien] compilation of Wien2k with GNU OpenMPI, but with MKL library ?

Ad: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22466.html Dear Professor Blaha, thanks for your answer. So to get Wien2k compiled with intel compilers, one needs FFTW3 and ELPA compiled with Intel compilers. Now the question is : if I use OpenMPI with FFTW3 and ELPA

Re: [Wien] compilation problem

I think you made everything ok. You are limited by the memory access (50GB/s with DDR4-3200 memory). The most recent Intel processors support DDR5 RAM, which boosts the memory access from 50 to 77 GB/s. They should be significantly faster under full load. Fast memory is more important than

[Wien] compilation problem

Dear wien2k user i have installed the wien2k 21.1 in a laptop with following configuration CPU: 8-Core 11th Gen Intel Core i7-11800H (-MT MCP-) speed/min/max: 4265/800/4600 MHz Kernel: 5.11.0-40-generic x86_64 Up: 1h 28m Mem: 2414.9/15743.8 MiB (15.3%) Storage: 953.87 GiB (5.2% used)

[Wien] Compilation options

Does anyone know how to combine Intel mkl with flang (aocc), pgfortran (or other pg compilers) and absoft? I am doing compiler checks for the mixer, and don't have the linking right. (I am reluctant to compile blas for each.) Also, I am currently running ELPA_VERSION 2019.05.001. Has anyone seen

Re: [Wien] compilation error - reg

is some hidden character which perturbs the line. From: Wien  on behalf of Peter Blaha Sent: Saturday, May 9, 2020 8:57 AM To:wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] compilation error - reg Which version of gfortran are you using ? Maybe the newest gfortran is "buggy" o

Re: [Wien] compilation error - reg

e." and rewrite it manually. Maybe there is some hidden character which perturbs the line. From: Wien on behalf of Peter Blaha Sent: Saturday, May 9, 2020 8:57 AM To:wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] compilation error - reg Which version

Re: [Wien] compilation error - reg

;doit= .true." and rewrite it manually. Maybe there is some hidden character which perturbs the line. From: Wien on behalf of Peter Blaha Sent: Saturday, May 9, 2020 8:57 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] compilation error -

Re: [Wien] compilation error - reg

M To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] compilation error - reg Which version of gfortran are you using ? Maybe the newest gfortran is "buggy" or is using some newest fortran standard which has eliminated the default types of fortran. My gfortran-8 compiles this without problem. The

Re: [Wien] compilation error - reg

Which version of gfortran are you using ? Maybe the newest gfortran is "buggy" or is using some newest fortran standard which has eliminated the default types of fortran. My gfortran-8 compiles this without problem. The offending statement: ados.f:79:48: 79 |

[Wien] compilation error - reg

Dear Sir/Mam Greetings I had error while compiling the wien2k 19.2 version. I could not solve it from my end. I searched in wien mail list, I did not see any report in this regards. I copied the error message here and attached the corresponding compile file. SRC_tetra/compile.msg:Error: Cannot

[Wien] compilation and run problems for 19.1

Dear Prof Blaha, I am running wien version 19.1 on linux mint19. I start with TiC example. after I runc SCF, the program give this error : stop error STOP LAPW2 - Error. Check file lapw2.error STOP LAPW1 END STOP LAPW0 END hup: Command not found. when I check lapw2.error : 'LAPW2' - can't

Re: [Wien] compilation and run problems for 19.1

Most likely due to a WIEN2k 19.1 bug.  Did you apply the fix for that? Refer to x_lapw.patch in the README at: https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1 On 3/7/2020 1:20 AM, Rania Afif wrote: Dear Prof Blaha, I am running wien version 19.1 on linux mint19. I start with TiC

[Wien] compilation and run problems for 19.1

Dear Prof Blaha, I am running wien version 19.1 on linux mint19. I start with TiC example. after I runc SCF, the program give this error : stop error STOP LAPW2 - Error. Check file lapw2.error STOP LAPW1 END STOP LAPW0 END hup: Command not found. when I check lapw2.error : 'LAPW2' - can't

Re: [Wien] compilation problems in the new pes module

n.ac.at Datum: 10. 7. 2018 22:01:12 Předmět: Re: [Wien] compilation problems in the new pes module I guess your case.int (and thus the dos files) is wrong. This is definitely possible ;-) The output says: Valence orbitals according to periodic table data: Ti4s3d O 2s2p

Re: [Wien] compilation problems in the new pes module

7.2018 um 22:48 schrieb Pavel Ondračka: > > -- Původní e-mail -- > > Od: Peter Blaha > > Komu: wien@zeus.theochem.tuwien.ac.at > > Datum: 10. 7. 2018 22:01:12 > > Předmět: Re: [Wien] compilation problems in the new pes module > > > > &g

Re: [Wien] compilation problems in the new pes module

Komu: wien@zeus.theochem.tuwien.ac.at Datum: 10. 7. 2018 22:01:12 Předmět: Re: [Wien] compilation problems in the new pes module I guess your case.int (and thus the dos files) is wrong. This is definitely possible ;-) The output says: Valence orbitals according to periodic

Re: [Wien] compilation problems in the new pes module

-- Původní e-mail -- Od: Peter Blaha Komu: wien@zeus.theochem.tuwien.ac.at Datum: 10. 7. 2018 22:01:12 Předmět: Re: [Wien] compilation problems in the new pes module "I guess your case.int (and thus the dos files) is wrong." This is definitely possible ;-) "

Re: [Wien] compilation problems in the new pes module

I guess your case.int (and thus the dos files) is wrong. The output says: Valence orbitals according to periodic table data: Ti4s3d O 2s2p so we need the Ti 4s and 3d PDOS and O 2s,2p PDOS (and the total DOS) You always have to define the "chemical valence orbitals", but not all possible

Re: [Wien] compilation problems in the new pes module

So after applying the suggested compilation fixes (+ the one uninitialized variable fix suggested later) I started to test the pes program. My testcase was simple anatase TiO2. The program finishes fine, however the spectrum is strange (looks like the Ti3p peak is almost invisible). So I run with

Re: [Wien] compilation problems in the new pes module

Thank's for this. When you run pes compiled with -C, you will notice an uninitialized variable, which should be removed . optimize_charge.f: ! bndstep = bndstep+0.01 bndstep = +0.01 On 07/10/2018 12:57 PM, Pavel Ondračka wrote: Thanks for the fixes, the code

Re: [Wien] compilation problems in the new pes module

Thanks for the fixes, the code compiles now. I've prepared a patch so that other users don't have to patch by hand, and also for Gavin if he continues the great work of collecting fixes in his repo. Copy to the SRC_pes folder and apply with patch -p1 < pes-patch.txt Best regards Pavel On Tue,

Re: [Wien] compilation problems in the new pes module

Thanks for the report. See inlined comments. PS: Unfortunately, when I looked into the code, I saw it is in terrible shape. It mixes real*4 up to real*16 variables randomly and has a couple of unclear things in it (for instance just before calling spline Peter Blaha I'm interested in

[Wien] compilation problems in the new pes module

Dear Wien2k mailing list, I'm interested in the new pes module. Unfortunately, the compilation of the module faces some problems with gfortran, specifically: - pes.f:114:19: read (*,'(I)') database 1 Error: Nonnegative width required in format string at

Re: [Wien] Compilation error with libxc

Thank you Prof, Peter I put FC=ifort when libxc was installed. The below reply may hel me but, its mixed so could not get it. Please help to keep it in parts (the blue one), try with this: i compiled wien2k_16.1 and it worked parfactly. install_libxc3.00sudoapt-get install *autoconfsudoapt-get

Re: [Wien] Compilation error with libxc

On 12/24/2016 03:24 PM, Dr. K. C. Bhamu wrote: Dear Users, I compiled Wien2k_16.1 without any error on latest 64 bit Ubuntu OS on Lenovo laptop with ifort+cc (2015). If I install with LIBXC, I am getting below error(compile.msg file is attached here): Compile time errors (if any) were:

Re: [Wien] Compilation error with libxc

try with this: i compiled wien2k_16.1 and it worked parfactly. install_libxc3.00sudoapt-get install autoconfsudoapt-get install libtoolautoreconf-i./configureFC=ifort CC=iccmake,make check, (make checl |tee results)sudomake installPath :/opt/etsf/lib/  

[Wien] Compilation error with libxc

Dear Users, I compiled Wien2k_16.1 without any error on latest 64 bit Ubuntu OS on Lenovo laptop with ifort+cc (2015). If I install with LIBXC, I am getting below error(compile.msg file is attached here): Compile time errors (if any) were: SRC_lapw0/compile.msg:inputpars.F(6): error #7013: This

Re: [Wien] Compilation error

Dear all, I have corrected my mistake and successfully compiled with mpi. Thank you all. On Fri, Oct 9, 2015 at 11:47 AM, Temuujin Bayaraa wrote: > Dear Gavin Abo and others, > > I have corrected previous errors and now i am stuck with only with lapw0: > > Compile time

Re: [Wien] Compilation error

ld: cannot find -lmkl_scalapack_lp64 In particular, it cannot find the scalapack library file (libmkl_scalapack_lp64.so). Your environment variables are probably set correctly, else you would probably have more errors. The libmkl_scalapack_lp64.so used to be installed by default, but they

Re: [Wien] Compilation error

87 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Temuujin Bayaraa [foxtemuu...@gmail.com] Gesendet: Donnerstag, 1. Oktober 2015 06:11 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Compilation error Thank you Mr. Gavin Abo

Re: [Wien] Compilation error

Thank you Mr. Gavin Abo and sorry for this late reply. I have compiled mpif90 with ifort and got following error: Compile time errors (if any) were: SRC_dstart/compile.msg:make[1]: *** [dstart_mpi] Error 1 SRC_dstart/compile.msg:make: *** [para] Error 2 SRC_hf/compile.msg:make[1]: *** [hf_mpi]

Re: [Wien] Compilation error

Thank you for the reply sir, My supervisor is away on business and i do not have username and passport to download latest version. I have attached my compile message of dstart. I have fully running Wien2k on normal i7 Ubuntu witch gfortran and gcc compilers but i ran into this problem when i

Re: [Wien] Compilation error

It looks like you have two problems. 1) make[1]: ifort: Command not found It looks like cannot find your installed ifort. Did you source compilervars.sh in .bashrc? 2) mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -DFFTW3 -I/home/temuujin/local/include

Re: [Wien] Compilation error

First, install the latest WIEN2k version (14.2) unless you want to experience the frustration of the WIEN2k 13.1 bugs listed at http://www.wien2k.at/reg_user/updates/ Second, regarding the errors like f951: error: unrecognized command line option -ip, if you do a google search, it looks like

[Wien] Compilation error

Dear Wien2k users, I am installing Wien2k 13.1 on Red Hat (Cluster). I have Intel Composer Xe 2013 SP1 installed. I chose following in the compilation: System : I ; linuxfc Compiler: ifort, icc Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io

Re: [Wien] Compilation issues for lapw0 v.13 on Mac OS X (request for code review)

As mentioned in the other responses, so long as an array is large enough there is no problem with having it dimensioned smaller than this in fortran (with some caveats about passing values via subroutines). The even case does for certain have a bug, and the relevant lines in dergl_spline should

Re: [Wien] Compilation issues for lapw0 v.13 on Mac OS X (request for code review)

Hi Martin, thanks for your comments. * You're right: fixing only the initialization bug (2 lines of code) is good enough. Just tested running with only that single change: It makes the test finish successfully. Good thinking. [I made the other code changes first while looking for the source

[Wien] Compilation problem due to not able to find path for mkl libraries

Dear Wien2k users, We are trying to install wien2k version 13 in our system. During compilation we are getting stuck due to an error message: *ld: can not able to find lmkl_lpthread.so* we have taken the following measure but get no success so far: (1) checked the correctness of mkl

Re: [Wien] Compilation problem due to not able to find path for mkl libraries

try with these options. it may work. current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -O1 -traceback current:LDFLAGS:$(FOPT) -L/opt/intel/composerxe-2011.3.174/compiler/lib/intel64 -shared-intel -lsvml -openmp -lpthread current:DPARALLEL:'-DParallel'

Re: [Wien] Compilation problem due to not able to find path for mkl libraries

The standard method is to (before compilation) do source COMPOSER_PATH/bin/ifortvars.sh CPUTYPE where COMPOSER_PATH is where you put the compiler, and CPUTYPE is either intel64 or ia32 For COMPOSER_PATH you can use the generic such as /opt/intel/composer (which links to the latest version

Re: [Wien] Compilation problem due to not able to find path for mkl libraries

The message looks to me as if you have missed the - sign in front of the -lmkl_lpthread statement in your linker or R_LIB line. We are trying to install wien2k version 13 in our system. During compilation we are getting stuck due to an error message: *ld: can not able to find

Re: [Wien] Compilation problem due to not able to find path for mkl libraries

Dear wien2k users, Thanks for your response. But still we have not able to solve the problem.We are using recent version of compiler consists of both fortran and mkl library: Composer_xe_2013_Sp1.1.106. We are using Red-Hat linux. We are installing wien2k 13 and have set the following options:

Re: [Wien] Compilation problem due to not able to find path for mkl libraries

Dear wien2k users, Our problem is solved. There is an error of space in R_LIBS option. Thanks for your responses. with regards, On Thu, Feb 13, 2014 at 12:12 PM, shamik chakrabarti shamik...@gmail.comwrote: Dear wien2k users, Thanks for your response. But still

[Wien] compilation problems on AIX with xlf90

Dear WIEN2k list, I'm trying to compile WIEN2k_13.1 on AIX with xlf90 compiler and I'm getting lots of those errors: (S) Expression or initial value must be evaluated at compile time. Those are originating from expressions like this: PARAMETER (PI=4D0*DATAN(1D0)) I can fix this by replacing the

Re: [Wien] compilation problems on AIX with xlf90

Dear Pavel, I have compiled W2k13 on AIX 7.1, but never saw that error. There were other compilation errors, however. What is your version of AIX and compilation options? Oliver On Thu, Oct 3, 2013 at 3:49 AM, Pavel Ondračka pavel.ondra...@email.czwrote: Dear WIEN2k list, I'm trying to

Re: [Wien] compilation problems on AIX with xlf90

Subject: Re: [Wien] compilation problems on AIX with xlf90 I have used version xlf90 version 11 on AIX 6.1 and xlf90 version 14 on 7.1. So, it seems like something that they have fixed. This: http://www-01.ibm.com/support/docview.wss?uid=swg1IY52183 is about the -qfloat option. That is related

[Wien] Compilation errors in mixer and telnes3

Hello all, I am a new wien2k user and had some problems during the compilation process. I am running version 11.1 on Ubuntu 12.04 LTS compiling with gfortran. After running the siteconfig_lapw and trying to compile all programs I get the following errors: * SRC_mixer/compile.msg:make: *** [mixer]

Re: [Wien] Compilation errors in mixer and telnes3

It can be ignored for the mixer. On Wed, May 29, 2013 at 10:24 AM, andrew tan andta...@gmail.com wrote: Hello all, I am a new wien2k user and had some problems during the compilation process. I am running version 11.1 on Ubuntu 12.04 LTS compiling with gfortran. After running the

[Wien] compilation error

Dear Gavin After successful installation of wien2k_12, I am installin it in parallel version in our cluster. I am giving my opt file: root@viper5:/opt# ls intell_fcompxe_2013.0.079 mpich-3.0.3.tar.gz WIEN2k_12.tar

Re: [Wien] compilation error

I can only guess. 1) You might have more than one mpich version installed on the system, and it using the wrong one. If there are other versions, removing them is likely the simplest solution. 2) You might not have correctly compiled mpich with ifort, and it compiled with gfortan instead. 3)

[Wien] compilation error in libary

Dear wien user I am installing wien2k_12. For that I am installing mpich3.0.3. First I configuring this way in the terminal export FC=ifort ./configure --prefix= /opt/mpich-3.0.3/mpich-install21 | tee c.txt The path ifort in the bashrc file is source /opt/intel/Compiler/11.0/074/

[Wien] compilation erroe during installation

Dear wien2k developer I am installing wien2k in ubuntu 11.0 operating system. I chose ifort and cc compiler. I have given also installed mpich-3.0.3 and fftw 2.1.5 in the system. I have compiled all the program and check the error message in compile.msg for each program. I have found error in

Re: [Wien] compilation erroe during installation

Looks like you are using Wien2k 12.1. Sequential Build a) I see no -DFFTW2 in your compiler options and -lfftw in your R_LIB for fftw 2.1.5. So I assume you have used the patches to vresp.F and fft_modules.F for the fftpack

Re: [Wien] compilation erroe during installation

Dear Gavin Thanks for your reply. I am giving the details of the Makefile of the SRC_lapw file. SUFFIXES:.F .SUFFIXES:.F90 SHELL = /bin/sh FC = ifort MPF = mpif90 CC = cc FOPT = -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback FPOPT = $(FOPT) -DFFTW2

[Wien] Compilation of SRC_lapw1 and SRC_sumpara

Dear Peter and Wien2k users, When I compile SRC_lapw1, the following warning appears for inilpw.f (line 229). inilpw.f(229): warning #5117: Bad # preprocessor line # if(myid.eq.0 .and. Hinv_open) close(unit=200, status='DELETE') --^ Is this a comment line or really a preprocessor

[Wien] Compilation of SRC_lapw1 and SRC_sumpara

The second set (ifdef Precise) are certainly commented out lines. The first probably as well - it is being ignored the code runs. In any case these are just warnings. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University

[Wien] compilation problem

sir as i have 12.1 version of compiler but it doesn't come in the option ILinux (Intel ifort 12.0 compiler + mkl ) JLinux (Intel ifort 9 or 10 compiler + mkl 9.0 ) KLinux (Intel ifort 11.0 compiler + mkl ) K1 Linux (Intel ifort 11.1 compiler + mkl ) A

[Wien] compilation problem

Choose I for the compiling option, download the attatched file for licence. ? Good luck Jameson From: AJAY SINGH VERMA ajay_phy at hotmail.com To: wien zeus wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, 7 August 2012 11:14 AM Subject: [Wien] compilation

[Wien] compilation problem

:03 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] compilation problem Choose I for the compiling option, download the attatched file for licence. Good luck Jameson From: AJAY SINGH VERMA ajay_...@hotmail.com To: wien zeus wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, 7 August 2012

[Wien] compilation error in lapw1_mpi

Dear Wien2k users, I have also tried -lmpi in RP_LIBS, but it still gives the same error. rgds, On Wed, Jul 11, 2012 at 7:26 AM, Gavin Abo gsabo at crimson.ua.edu wrote: Add -lmpi to your RP_LIBS. This should resolve the undefined ompi_mpi references. On 7/10/2012 5:26 AM, Laurence Marks

[Wien] compilation error in lapw1_mpi

Dear Prof. Blaha and Wien2k users, I am trying to install Wien2k_11.5 in parallel mode on a 8 processors server. On compilation, it gives the error in lapw1_mpi as follows:

[Wien] compilation error in lapw1_mpi

The link advisor (http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/) settings with MKL 10.0, Linux, Intel 64, Fortran, Static, LP64, Sequential, Scalapack, and Open MPI: $(MKLROOT)/lib/em64t/libmkl_scalapack_lp64.a $(MKLROOT)/lib/em64t/libmkl_solver_lp64_sequential.a

[Wien] compilation error in lapw1_mpi

Dear Wien2k user, Thank you very much for your reply. I have changed the OPTIONS as suggested by bu, but it still gives the same error message as earlier. Please suggest me. With kind regards, On Tue, Jul 10, 2012 at 1:32 PM, Gavin Abo gsabo at crimson.ua.edu wrote: The link advisor (

[Wien] compilation error in lapw1_mpi

Go directly to the link advisor page that Gavin gave and copy what it tells you to use. N.B. Wienk currently does not need the real fftw libraries (rfftw) --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University

[Wien] compilation error in lapw1_mpi

Add -lmpi to your RP_LIBS. This should resolve the undefined ompi_mpi references. On 7/10/2012 5:26 AM, Laurence Marks wrote: Go directly to the link advisor page that Gavin gave and copy what it tells you to use. N.B. Wienk currently does not need the real fftw libraries (rfftw)

[Wien] compilation error in lapw1_mpi

Dear Wien2k users, I am trying to install Wien2k_11.5 in parallel mode on a 8 processors server. On compilation, it gives the error in lapw1_mpi as follows:

[Wien] compilation problem for the installation of wien2k

Please read the file compile.msg for the specifics of the errors. I expect that you have not specified the mkl libraries correctly. Please check the mailing list, particularly the Intel linking guide page. Note, if you do not provide more information, nobody can help you. Also, you should try and

[Wien] compilation problem for the installation of wien2k

Dear MPG, We will start with Dibya's i5 machine. I will get back to you with suggestions later ok. Prof.R.K.Thapa Mizoram University Aizawl INDIA === 2012/2/7 Madhav Ghimire ghimire.mpg at gmail.com Dear Wien users, I have installed centos 6 in my pc and successfully installed the

[Wien] compilation problem for the installation of wien2k

Please read the file compile.msg for the specifics of the errors. I expect that you have not specified the mkl libraries correctly. Please check the mailing list, particularly the Intel linking guide page. Note, if you do not provide more information, nobody can help you. Also, you should try and

[Wien] Compilation error in wien2k

Dear Dr. Sanjay, We are running wien2k code(2008) in centos5.1(64bits) with ifort 10.1.021 and mkl 9.1 with no problems at all.We have installed it in HP Laptop with corei3 processor. Also, in centos 6.0 (64), we have installed wien2k 11.1 ver with ifort composerxe-2011.5.220 updates and mkl 12.0

[Wien] Compilation error in wien2k

Respected All wien2k Users, I am facing a problem to install wien2k. If any body know any idea to resolve this error please suggest me. I found this error in every SRC dir. compile.massage. ipo: warning #11010: file format not recognized for /opt/intel/composerxe-2011.3.174/mkl/lib/intel64

[Wien] compilation aborted for lap_bp.f (code 1)

Dear wien2k users, We have tried to install wien2k in a 64 bit system using compiler 11.1.046. The OPTIONS used are given below: current:FOPT:-FR -mp1 -w -prec_div -pad -ip -O3 -axTW -traceback current:FPOPT:$(FOPT) current:LDFLAGS:$(FOPT)

[Wien] compilation aborted for lap_bp.f (code 1)

-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;shamik chakrabarti [shamikphy at gmail.com] Gesendet: Dienstag, 7. Juni 2011 10:35 Bis: A Mailing list for WIEN2k users Betreff: [Wien] compilation aborted for lap_bp.f (code 1) Dear wien2k

[Wien] Compilation problems on Red Hat 4 with gfortran and gotolib

a) Please note: when you do not use ifort you probably loose half of the speed of the calculations. b) when using -lblas_lapw -llapack_lapw you are using probably another factor of ~5, so in total your calculations on a fancy new machine will run at the speed of a 10 year old processor. In

[Wien] Compilation problems on Red Hat 4 with G95/gfortran and gotolib

The password is stored in $HOME/.w2wb/your_hostname/conf/w2web.users Most likely you can use htpasswd2 -b HOME/.w2wb/your_hostname/conf/w2web.usersusername password to add/change it. Am 02.06.2011 16:41, schrieb Osbaldeston, Ryan: Do you also know how to change the admin/password for

[Wien] Compilation problems on Red Hat 4 with gfortran and gotolib

From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Laurence Marks [l-ma...@northwestern.edu] Sent: Wednesday, June 01, 2011 3:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Compilation problems on Red Hat 4

[Wien] Compilation problems on Red Hat 4 with G95/gfortran and gotolib

, June 01, 2011 3:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Compilation problems on Red Hat 4 with G95/gfortran and gotolib You are using the wrong compilation options, but since you do not give them nobody can correct the errors. Did you correctly set them using siteconfig

[Wien] Compilation problems on Red Hat 4 with G95/gfortran and gotolib

wI have been attempting to compile your software on a shared architecture that has both g95 and gfortran available for use on the system. Regardless of what I use I get a surplus of errors. For example: Compile time errors (if any) were: SRC_2Doptimize/compile.msg:make: *** [fminenefitcoa.o]

[Wien] Compilation problems on Red Hat 4 with G95/gfortran and gotolib

You are using the wrong compilation options, but since you do not give them nobody can correct the errors. Did you correctly set them using siteconfig? If you have ifort use that and of course you have to have mpif90 for the parallel version. On Jun 1, 2011 11:42 AM, Osbaldeston, Ryan

[Wien] compilation

at zeus.theochem.tuwien.ac.at] On Behalf Of ??? [ paul-fons at aist.go.jp] *Sent:* Friday, May 13, 2011 2:32 AM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] compilation I have successfully compiled with the Linux fortran compiler as well. Note that there is a statement derived from

[Wien] compilation

Subject: Re: [Wien] compilation Redhat which version?? R.K.Thapa India 2011/5/13 Saad Omran somran at ksu.edu.samailto:somran at ksu.edu.sa Actually, I am trying to install it on Redhat. Are you using Redhat as well? Thanks, SAAD. Dr. Saad Hamad Binomran Assistant professor

[Wien] compilation

I have successfully compiled with the Linux fortran compiler as well. Note that there is a statement derived from siteconfig_lapw that appears when you use the compiler that some earlier versions (of ifort 12) has problems with higher optimization levels. The note stated that the problem

[Wien] compilation

:32 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] compilation I have successfully compiled with the Linux fortran compiler as well. Note that there is a statement derived from siteconfig_lapw that appears when you use the compiler that some earlier versions (of ifort 12) has problems

[Wien] compilation

Dear all, I am wondering if any one has compiled WIEN2 the Intel? Fortran Composer XE for Linux. Thanks a lot in advance, SAAD. Dr. Saad Hamad Binomran Assistant professor, Computational Condensed Matter Physics Physics and Astronomy Dept, College of Science King

[Wien] compilation

Yes, it (Intel? Fortran Composer XE) seems to work fine, I've tried it on OpenSUSE 11.3 and Fedora 14 versions of Linux, it works well with both these. Cheers On Thu, 12 May 2011 14:46:56 +0300, Saad Omran somran at KSU.EDU.SA wrote: Dear all, I am wondering if any one has compiled WIEN2 the

[Wien] Compilation problem of lapw0_mpi(fftw)

Dear WIEN2k Users, I am trying to install WIEN2k_10.1 on a cluster computer. But I got an error in compiling lapw0_mpi. The error message is : - mpif90 -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xP -DParallel -c W2kinit.F mpif90 -o lapw0_mpi cputim.o modules.o

[Wien] Compilation problem of lapw0_mpi(fftw)

Dear Hiroki Takahashi, Have you performed configure/make/make install with ifort compiler? It seems that you don't have appropriate libraries after installation of the fftw suite. I used the following command to configure it: ./configure --prefix=$HOME/lib/fftw2 LDFLAGS=-L/share/mpi/mvapich/lib

[Wien] compilation error

Another possibility to fix this error is to add -I/opt/path-to-your-mkl/include to FP options. 2010/8/30 Maxim Rakitin rms85 at physics.susu.ac.ru Dear Lagoun, I also met this problem during compilation of WIEN2k v10. The problem was easily fixed when I sourced mkl environment file (in my

[Wien] compilation error

dear wien2k user's i have a SMP machine when i compile the lapw(0.1.2)para i have the following message of error: W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi' ?? include 'mkl_vml.fi' ---^ compilation aborted for W2kinit.F (code 1) make[1]: *** [W2kinit.o]

[Wien] compilation error

Dear Lagoun, I also met this problem during compilation of WIEN2k v10. The problem was easily fixed when I sourced mkl environment file (in my system there are some such files in /opt/intel/mkl/10.0.3.020/tools/environment) by command like: source

[Wien] Compilation problem

Subject: Re: [Wien] Compilation problem To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Monday, May 10, 2010, 11:18 AM may be you need the -L/... directive also for the R_LIB line, did you check the Intel MKL manual or webpage for the linker options and what libraries

[Wien] Compilation problem

Dear Wien users, I am compiling? Wien2k v9.2 on Mandriva 10.1 32-bit iso using?Intel Compiler 11.1. ? My current settings are:? O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback L Linker Flags: $(FOPT) -L/opt/intel/Compiler/11.1/069/mkl/lib/32 -pthread -i-static

[Wien] Compilation problem

at zeus.theochem.tuwien.ac.at Betreff: [Wien] Compilation problem Dear Wien users, I am compiling Wien2k v9.2 on Mandriva 10.1 32-bit iso using Intel Compiler 11.1. My current settings are: O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback L Linker Flags: $(FOPT) -L/opt/intel/Compiler

[Wien] Compilation problem latest ifort/mkl/Ubuntu

at uniovi.es] Gesendet: Donnerstag, 17. Dezember 2009 19:35 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Compilation problem latest ifort/mkl/Ubuntu Dear Gerhard and Roger, dear all Before attempting to go back to the 11.0 compiler, I tried as Gerhard suggested and follow

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