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<p class="MsoNormal">Dear Wien Users<o:p></o:p></p>
<p class="MsoNormal">I am running spin polarized calculations in a hexagonal system, on a machine with AMD Threadripper, 64 processors (one thread per core), linux system, gfortran compiler. The Wien2K was installed with parallel option (no idea which one,
as in manual 3 options are introduced). When I did run calculations with K-mesh: 5x5x3 (12 K points), RKmax:-6.5, only 4 cores were used. As said in the manual and mailing list, I added 16 lines of “1:localhost” which you can see the content of .machines file
below, assuming that the calculation will run on 16 cores. But again 4 cores were used.
<o:p></o:p></p>
<p class="MsoNormal">I wish to get some comments how to dedicate certain number of cores to a specific job.<o:p></o:p></p>
<p class="MsoNormal">Thank you in advance.<o:p></o:p></p>
<p class="MsoNormal"><i><o:p> </o:p></i></p>
<p class="MsoNormal"><i>Ali Baghi zadeh<o:p></o:p></i></p>
<p class="MsoNormal"><i>Postdoctoral fellow<o:p></o:p></i></p>
<p class="MsoNormal"><i>CICECO Institute of Materials, University of Aveiro<o:p></o:p></i></p>
<p class="MsoNormal"><i>Portugal <o:p></o:p></i></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="color:black">The .machines file in the folder I have saved my structural file and performing calculations.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># .machines is the control file for parallel execution. Add lines like<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># speed:machine_name<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># for each machine specifying there relative speed. For mpi parallelization use<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># speed:machine_name:1 machine_name:1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># lapw0:machine_name:1 machine_name:1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># further options are:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># granularity:number (for loadbalancing on irregularly used machines)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># residue:machine_name (on shared memory machines)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># extrafine (to distribute the remaining k-points one after the other)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># granularity sets the number of files that will be approximately<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># be generated by each processor; this is used for load-balancing.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># On very homogeneous systems set number to 1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># if after distributing the k-points to the various machines residual<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># k-points are left, they will be distributed to the residual-machine_name.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">1:localhost<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">granularity:1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">extrafine:1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># Uncomment for specific OMP-parallelization (overwriting a global OMP_NUM_THREADS)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#omp_global:4<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"># or use program-specific parallelization:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#omp_lapw0:4<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#omp_lapw1:4<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#omp_lapw2:4<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#omp_lapwso:4<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#omp_dstart:4<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#omp_sumpara:4<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red">#omp_nlvdw:4<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:red"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt">Also in the file , “parallel options”, I see following information:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:#0070C0">setenv TASKSET "no"<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:#0070C0">if ( ! $?USE_REMOTE ) setenv USE_REMOTE 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:#0070C0">if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:#0070C0">setenv WIEN_GRANULARITY 1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:#0070C0">setenv DELAY 0.1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:#0070C0">setenv SLEEPY 1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:#0070C0">setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;color:#0070C0">setenv CORES_PER_NODE 1<o:p></o:p></span></p>
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