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howto:compile_on_windows [2023/12/01 13:18] krackhowto:compile_on_windows [2023/12/01 13:28] krack
Line 157: Line 157:
 cp2k.ssmp cp2k.ssmp
 </code> </code>
-and likewise with ''cp2k.sopt'' or ''cp2k.psmp''.+and likewise with ''cp2k.sopt''
 + 
 +CP2K MPI/OpenMP parallel runs are launched with ''mpirun'' or ''mpiexec'', e.g. 
 +<code> 
 +mpiexec -n 4 -genv OMP_NUM_THREADS=2 cp2k.psmp H2O-32.inp 
 +</code> 
 +will use 4 MPI ranks with 2 OpenMP threads each (i.e. it will consume 8 CPU cores) to run the input file ''H2O-32.inp'' which can be found in  the cp2k folder ''benchmarks/QS''
 + 
 +The ''cp2k.popt'' binary is only MPI parallel and will run just one thread per MPI rank automatically (like ''cp2k.sopt'') which is usually the most efficient usage of CP2K performance-wise if no memory limitation per MPI rank come into play. Therefore, the following commands 
 +<code> 
 +mpiexec -n 4 -genv OMP_NUM_THREADS=1 cp2k.psmp H2O-32.inp 
 +mpiexec -n 4 cp2k.popt H2O-32.inp 
 +</code> 
 +are basically equivalent.
  
 **Enjoy CP2K under Windows!** **Enjoy CP2K under Windows!**
howto/compile_on_windows.txt · Last modified: 2023/12/01 14:07 by krack