[Wien] Upgrade to Wien2k18.2

[Subhasis Panda]

Dear Gavin,
I have intel openmpi in my PC but am not doing parallelization. The
following are the compiler options..once the compilation is done should I
again recompile it??

 ***********************************************************************
 *                 Specify compiler and linker options                 *
 ***********************************************************************

 Since intel changes the name of the mkl-libraries from version to version,
 you may find the linking options for the most recent ifort version at
 http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/

 Recommended options for system linuxifc are:
      Compiler options:        -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
      Linker Flags:            $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
-lpthread -lm -ldl -liomp5
      Preprocessor flags:      '-DParallel'
      R_LIB (LAPACK+BLAS):     -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core

 Current settings:
  O   Compiler options:        -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
  L   Linker Flags:            $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
-lpthread -lm -ldl -liomp5
  P   Preprocessor flags       '-DParallel'
  R   R_LIBS (LAPACK+BLAS):    -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core
  X   LIBX options:
      LIBXC-LIBS:

  PO  Parallel options

  S   Save and Quit
  Q   Quit and abandon changes

      To change an item select option.

Selection:

On Thu, Nov 8, 2018 at 5:01 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> Someone might be able to help, but you have to provide more information.
>
> Does it give a command not found:
>
> username at computername:~$ w2web
> w2web: command not found
>
> That can happen if WIENROOT is not set properly, for example:
>
> username at computername:~$ grep "export WIENROOT" ~/.bashrc
> export WIENROOT=
>
> When WIENROOT is set properly to where WIEN2k was installed, does it give
> the w2web server started message:
>
> username at computername:~$ gedit ~/.bashrc
> username at computername:~$ grep "export WIENROOT" ~/.bashrc
> export WIENROOT=/home/username/WIEN2k
> username at computername:~$ source ~/.bashrc
> username at computername:~$ w2web
> #######################################################################
> # w2web starter                                                       #
> # Copyright (C) 2001 luitz.at                                         #
> #######################################################################
> w2web installer on host computername
>
> #######################################################################
> # w2web installer                                                     #
> # Copyright (C) 2001 luitz.at                                         #
> #######################################################################
>
> Checking for Installation in /home/username/.w2web/computername
>
> w2web server started, now point your web browser to
> http://localhost:7890
>
> Or if w2web was previously started like above, where the computer was not
> restarted (or w2web was not killed first), it give the port already in use
> message:
>
> username at computername:~$ w2web
> #######################################################################
> # w2web starter                                                       #
> # Copyright (C) 2001 luitz.at                                         #
> #######################################################################
> w2web installer on host computername
>
> #######################################################################
> # w2web installer                                                     #
> # Copyright (C) 2001 luitz.at                                         #
> #######################################################################
>
> Checking for Installation in /home/username/.w2web/computername
>
> w2web failed to bind port 7890 - port already in use!
> You may want to try w2web -p portnumber
>
> When you setup w2web [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15629.html
> ], did you set it to use it locally (system's hostname: localhost) [
> https://en.wikipedia.org/wiki/Localhost ] or remotely (by setting the
> system's hostname [
> https://askubuntu.com/questions/95910/command-for-determining-my-public-ip
> ])?
>
> Did you use the same url that w2web gave you (such as that shown above)
> with your web browser:
>
>
> username at computername:~$ firefox http://localhost:7890
>
> Was there an error when you setup w2web, is the an error from the web
> browser, or did you have firewall setup blocking the w2web application (or
> port used like the port number 7890 [
> https://askubuntu.com/questions/410218/how-to-close-an-open-port-in-ubuntu
> ])?
> On 11/7/2018 11:22 PM, Subhasis Panda wrote:
>
> Dear Users,
>
> I have downloaded wien2k_18.2 and followed the instructions given in UG
> for installation on a desktop PC having core i7 with ubuntu
> 16.04 operating system, fortran compiler ifort, math libraries MKL. During
> site configuring it showed "word too long".  To solve this , I have
> replaced "#!/bin/csh -f" with "#!/bin/tcsh -f" in "siteconfig_lapw" file
> and have installed tcsh with "sudo apt-get install tcsh" command. Then
> "word too long" problem has been resolved and site configuring is done. But
> after user configuring, w2web page is not loading. I have found an empty
> .bashrc file. At last, I have deleted "w2web.users" and have set new id and
> password. Still I am having problem to open w2web.
> However on a laptop wien2k17.1 is working fine. Kindly help me.
>
> --
>
>
>
> Best regards from,
> ------------------------------------------------------------
> Dr. Subhasis Panda
> Assistant Professor
> Department of Physics
> National Institute of Technology Silchar
> Assam, India  - 788010.
>
> -------------------------------------------------------------
>
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-- 



Best regards from,
------------------------------------------------------------
Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India  - 788010.

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