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[lammps-users] Compiling with Kokkos for KNL processors with Intel Compilers
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[lammps-users] Compiling with Kokkos for KNL processors with Intel Compilers

From: Dundar Yilmaz <duy42@...122...>
Date: Tue, 5 Sep 2017 10:56:07 -0400

Sorry about the repost but I would really appreciate any comment on this:

I am trying to compile lammps with Kokkos package for KNL architecture. 
My compiler is intel/16.0.3 with intel mpi.
I tried this:

make yes-kokkos
make yes-user-reaxc
make kokkos_phi

I am getting this error:

cc1plus: error: bad value (knl) for -march=switch
cc1plus: error: bad value (knl) for -mtune=switch

I also tried with  gcc compiler. In this case it compiled successfully but this case performance was poor.
As an example:

mpirun -np 2 ./lmp_kokkos_phi -k on t 2 -sf kk -in in.batio3 

It runs but if i increase the number of threads

mpirun -np 2 ./lmp_kokkos_phi -k on t 4 -sf kk -in in.batio3 

It starts running but not doing integration part:

 Time step     : 0.25
WARNING: Fixes cannot send data in Kokkos communication, switching to classic communication (../comm_kokkos.cpp:382)

with this warning.

I have this cpu 1.40GHz Xeon Phi 7250 (Knights Landing) 

Looks like it supposed to have 68 cores. Simulating system contains only 5k atoms.

Dundar Yilmaz, Ph. D.
Post Doctoral Researcher 
Department of Mechanical and Nuclear Engineering 
138 Research East Building 
Penn State University 
University Park, PA 16802