[Wien] Re[wien] commlib error
Imran Khan
imrankhanswati80 at gmail.com
Sat Jul 11 08:15:30 CEST 2015
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*
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