Dear Prof. Blaha, *Lau*rence Marks, and Gavin Abo, Thanks for your valuable suggestions, Currently I am working with your suggestions and I will let you inform if the problem is solved. For Prof. Laurence Marks: Sir these were my options during installation (k-point parallelization) *System: linuxif111* *Wien Version: WIEN2k_14.2* f90 compiler: ifort and C compiler icc
*Current settings: O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback F FFTW options: -DFFTW3 -/applic/compilers/intel/11.1/mpi/openmpi/1.6.3/applib2/FFTW3/3.3.4/double/include L Linker Flags: $(FOPT) -L/applic/compilers/intel/11.1/mkl/lib/em64t -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide FL FFTW_LIBS: -lfftw3_mpi -lfftw3 -L/applic/compilers/intel/11.1/mpi/openmpi/1.6.3/applib2/FFTW3/3.3.4/double/libparallel f90 compiler mpif90 FFTW3 FFTW_LIB + FFTW_OPT : -lfftw3_mpi -lfftw3 -L/applic/compilers/intel/11.1/mpi/openmpi/1.6.3/applib2/FFTW3/3.3.4/double/lib + -DFFTW3 -I/applic/compilers/intel/11.1/mpi/openmpi/1.6.3/applib2/FFTW3/3.3.4/double/include (already set) RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 $(R_LIBS) FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -Dmkl_scalapack -traceback MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_and this is my job script#!/bin/bash#$ -V#$ -cwd#$ -N FM-Pr#$ -pe mpi_fu 47#$ -q normal#$ -R yes#$ -l h_rt=48:00:00echo "Got $NSLOTS slots."cat $TMPDIR/machines# enables $TMPDIR/rsh to catch rsh calls if availablecd $SGE_O_WORKDIRrm -f .machinesecho 'granularity:1' >>.machinesecho 'extrafine:1' >>.machinesi=1while ((i <= NSLOTS))doecho -n '1:' >>.machineshead -n $i $TMPDIR/machines |tail -n 1 >> .machines((i=i+1))donerunsp_lapw -p -orb -i 1000 -ec 0.0001 -cc 0.001and sir I did some calculations for Monolayer phosphorene previously, but face no problem like this during that calculation.Best regardsImran khan*
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html