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 <kcbham...@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@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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