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/local/lib + -DFFTW3 -I/usr/local/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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