Linking MKL
Clicked A Few Times
11:46:38 AM PDT - Wed, Sep 29th 2010
Hi,
  What is the appropriate BLASOPT setting for linking in MKL in the version 11.1
Intel suite? The NWChem 6.0 build completed, but QA led to mostly terminations
(everything except autosym before I killed the job) with errors like:

MKL ERROR: Parameter 13 was incorrect on entry to DGEMM

Thanks

  • Guest -
3:21:21 PM PDT - Thu, Sep 30th 2010
Hi Chris,
Do you already have this env variable defined ? If so, can you disable it? and try building again.

-Niri

Clicked A Few Times
11:26:48 PM PDT - Thu, Sep 30th 2010
Hi Niri,

Quote: Sep 30th 10:21 pm
Hi Chris,
Do you already have this env variable defined ? If so, can you disable it? and try building again.

-Niri


  I did that, and the tests were succeeding when I left.
I've gotten NWChem to build against other BLAS libraries,
but MKL seems to be more complicated to use. I had assumed
it was a problem with how I had tried to link it.

Has anyone there gotten it to build with MKL?

Forum Vet
4:57:29 PM PDT - Thu, Oct 28th 2010
Quote:Cchang Oct 1st 6:26 am
Hi Niri,

Quote: Sep 30th 10:21 pm
Hi Chris,
Do you already have this env variable defined ? If so, can you disable it? and try building again.

-Niri


  I did that, and the tests were succeeding when I left.
I've gotten NWChem to build against other BLAS libraries,
but MKL seems to be more complicated to use. I had assumed
it was a problem with how I had tried to link it.

Has anyone there gotten it to build with MKL?


We use the following on Chinook:

setenv BLASOPT -Wl,rpath,/mscf/apps/libraries/intel/mkl/10.0.011/lib/em64t
                         -L/mscf/apps/libraries/intel/mkl/10.0.011/lib/em64t -lmkl_solver_lp64 

                         -lmkl_intel_lp64  -lmkl_intel_thread -lmkl_core -lmkl_cdft_core 

                         -lmkl_vml_def -lguide  -lpthread -lm

Bert

Clicked A Few Times
6:37:28 AM PDT - Mon, Nov 1st 2010
It is difficult but possible to build nwchem with MKL. However, You may not be going down the same path as I. First building mpich2 with ifort using FC=ifort.
Then using ifort indirectly by using the compiler wrappers with FC=mpif90 .

In my case mpich2 is installed at /usr/local/mpich2-ifort so I created a local file: /etc/ld.so.conf.d/mpich2-local.conf containing: 
/usr/local/mpich2-ifort/lib
/usr/local/mpich2-ifort/lib/trace_rlog


Then Ld Config . Somehow this system blocks me from posting more so

here

is the script.


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