Molcas Forum

abid

Member

Registered: 2015-11-12

Posts: 41

Configuring MKL

Dear Ignacio,
I have mkl installed and want to install OpenMolcas. How can I set the path of mkl for lapack to avoid the problem.
"LAPACK+BLAS sources are not available

I want to direct this to installed path, how can I do that.
Thank you very much

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Configuring MKL

Have you read the Quick Start guide (in particular the Selecting a linear algebra library section)?

abid

Member

Registered: 2015-11-12

Posts: 41

Re: Configuring MKL

Dear All
I am running on a machine which is standalone, mean no internet. What I did is as following:
1. Downloaded the OpenMolcas
2. Installed ifort intel compiler
3. After this unzipped the files and run the ./configure-cmake (cmake is also installed) using following command
   ./configure-cmake --mkl /path/to/intel mkl
4. It works and generates a file for configurations which terminates with message "configuration completed"
5. Also it was saying that pymolcas is installed. But When I run some job,  it gives the message "LAPACK+BLAS sources are not available"
In external folder lapack is empty, can  you please point out the mistakes. or can you please exactly give the commands which can help me to install this open molcas on stand alone machine.
Thank you very much

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Configuring MKL

The only occasion to get a "LAPACK+BLAS sources not available" message is when running cmake, if using LINALG= Internal or Runtime. I don't know what you are doing to get it when "running some job".

You said that #4 completes correctly... did you actually compile the program or just configured it (did you run "make" from the generated directory or the "make-*" script)?

The "configure-cmake" script hasn't been very well tested, I don't know if it still works.

cymantren

Member

Registered: 2017-09-18

Posts: 37

Re: Configuring MKL

Dear Abid,

I also use MKL an I did the following, at least if you MKL is correctly installed: Linux:
Change your ".bashrc" script to:
-----------------------------------------------
#intel2018.0.128
export MKL_LIB_DIR=/opt/intel/compilers_and_libraries_2018.0.128/linux/mkl/lib/intel64/libmkl_lapack95_ilp64.a
export LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2018.0.128/linux/mkl/lib/:$LD_LIBRARY_PATH

#OpenMolcas
export MOLCAS=~build
export PATH=$PATH:$HOME/bin
-------------------------------------------------
close and start the console again !

Greetings

Alfred