[Wien] [please pay attention] query for mpi job file

[Dr. K. C. Bhamu]

Dear Experts,

Could someone please help me in running mpi job for below query:

Sincerely
Bhamu
On Tue, Jan 17, 2017 at 10:50 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
wrote:

> Dear Experts
>
> I just installed Wien2k_16 on a sge cluster (linuxifc) with 40 nodes with
> each node having 16 core and each core has 4GB RAM (~2GB/ processor), 40
> Gbps Infiniband interconnect. I used "mpiifort" and "mpiicc"   compiler
> with scalapck, blas, fftd3 and blacs library (without ELPA and
> LIBXC-3.0.0). I also specified number of core (16) during configuration for
> each node (the compiler options are specified at the bottom or email).
>
> Now I have submitted the job using the sge script:
>
> http://susi.theochem.tuwien.ac.at/reg_user/faq/sge.job
>
> with set mpijob=2 instead of set mpijob=1.
>
>
> I spacified
>       PARAMETER          (NMATMAX=   19000)
>       PARAMETER          (NUME=   6000)
>
> Now I have few queries:
> (1) is it ok with mpiifort or mpicc or it should have mpifort or mpicc??
> (2) how to know that job is running with mpi parallelization?
>
>
> the basic outputs are:
>
> [bhamu at gu CuGaO2]$ testpara1_lapw
> .processes: No such file or directory.
> (standard_in) 1: syntax error
>
> #####################################################
> #                     TESTPARA1                     #
> #####################################################
>
> Tue Jan 17 22:14:57 IST 2017
>
>    lapw1para was not yet executed
>
> the *.err file seems as:
> LAPW0 END
>  ORB   END
>  ORB   END
>  LAPW1 END
>  LAPW2 END
> cp: cannot stat `CuGaO2.scfdmup': No such file or directory      >>> why
> this is error? I want to overcome this.
>  CORE  END
>  CORE  END
>  MIXER END
>
> The :log file
>
> Tue Jan 17 22:16:14 IST 2017> (x) lapw0
> Tue Jan 17 22:16:17 IST 2017> (x) orb -up
> Tue Jan 17 22:16:17 IST 2017> (x) orb -dn
> Tue Jan 17 22:16:17 IST 2017> (x) lapw1 -up -orb
> Tue Jan 17 22:17:26 IST 2017> (x) lapw2 -up -orb
> Tue Jan 17 22:17:44 IST 2017> (x) lcore -up
> Tue Jan 17 22:17:44 IST 2017> (x) lcore -dn
> Tue Jan 17 22:17:45 IST 2017> (x) mixer -orb
>
>
> (3) I want to know how to change below variable in the job file so that I
> can run more effectively mpi run
>
> # the following number / 4 = number of nodes
> #$ -pe mpich 32
> set mpijob=1                        ??
> set jobs_per_node=4                    ??
>
> #### the definition above requests 32 cores and we have 4 cores /node.
> #### We request only k-point parallel, thus mpijob=1
> #### the resulting machines names are in $TMPDIR/machines
>
> setenv OMP_NUM_THREADS 1    ???????
>
>
> (4) The job with 32 core and with 64 core (with "set mpijob=2") taking ~equal time for scf cycles.
>
>
>
> The other compilers options set as:
>
>
>    Recommended options for system linuxifc are:
>
>          RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS)
>          FPOPT(par.comp.options): -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
>          MPIRUN command         : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>
>    Current settings:
>
>          FFTW_LIB + FFTW_OPT    : -lfftw3_mpi -lfftw3 -L/usr/include/lib  +  -DFFTW3 -I/usr/include/include (already set)
>          ELPA_LIB + ELPA_OPT    :   +   (already set)
>      RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS)
>      FP  FPOPT(par.comp.options): -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
>      MP  MPIRUN command         : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>      CN  CORES_PER_NODE         : 16
>
>
> For any other supporting information please let me know.
>
>
> Sincerely
>
> Bhamu
>
>
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