[Wien] Upgrade to Wien2k18.2

[Gavin Abo]

Previously, you wrote:

> site configuring is done.

I assume compilation already went well and that no error messages were 
given after "Compile time errors (if any) were" [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06000.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17271.html 
].  If so, no need to recompile.  Else, you need to check the 
compile.msg file(s) for the errors [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06001.html 
].


> But after user configuring, w2web page is not loading.

You mentioned that only this is the problem, but reported nothing 
additional on it.  So, nobody can help you.


> I have found an empty .bashrc file.

The .bashrc file usually should not be empty.  Did you view it in the 
wrong directory (e.g., using "cat .bashrc" instead of "cat ~/.bashrc")?  
I guess "userconfig" ran successfully or did it fail?


> 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.

It sounds like you were able to run w2web and setup the id and password 
just fine.  Is an incorrect hostname (IP address) or firewall causing 
the problem then?

On 7/12/2018 9:05 AM, Peter Blaha wrote:

> Differences between ifort2015 and 2018:  certainly the -openmp is no 
> longer supported. We have replaced it by Intels recommendation for 
> multithreading (-liomp5 -lpthread -lm -ldl) and use it also in 
> mpi-compilation. 
You have those options below, so that should be fine.  The openmp should 
give the serial calculations some parallelization.  The "intel openmpi" 
is only need for mpi parallelization.

On 11/13/2018 2:22 AM, Subhasis Panda wrote:
> 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:
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