Dear Wien2k users,
I have done "./siteconfig_lapw" with the options given below
===========================================================
S = I
which gives me System linuxifc
C
Your Fortran compiler will be ifort.
Your C compiler will be icc.
O specify compiler options, BLAS and LAPACK
Your MKLROOT=/IITM_GPFS_FS1/sware/intel/composer_xe_2013.0.079/mkl
Your MKL_TARGET_ARCH=intel64
Current settings:
O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
F FFTW options: -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/intel64 -pthread
P Preprocessor flags '-DParallel'
R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -openmp -lpthread
FL FFTW_LIBS: -lfftw3_mpi -lfftw3
-L/home2/phd/ph13d050/fftw333/lib
S Save and Quit
Q Quit abandon changes
::::::Parallel execution:::::
Shared Memory Architecture? (y/N): N
Do you know/need a command to bind your jobs to specific nodes ?....N
Set MPI_REMOTE to 0 / 1: 1
Remote shell (default is ssh) = ssh
Do you have MPI, Scalapack and FFTW installed and intend to run
finegrained parallel? ..... y
Your compiler: mpiifort
Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 /
FFTW2): FFTW3
Present FFTWpath is: /home2/phd/ph13d050/fftw333
Your FFTW_LIBS are: -lfftw3_mpi -lfftw3 -L/home2/phd/ph13d050/fftw333/lib
Your FFTW_OPT are : -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
is this correct? enter Y (default) or n: Y
Current settings:
FFTW_LIB + FFTW_OPT : -lfftw3_mpi -lfftw3
-L/home2/phd/ph13d050/fftw333/lib + -DFFTW3
-I/home2/phd/ph13d050/fftw333/include (already set)
RP RP_LIB(SCALAPACK+PBLAS): -mt_mpi -lmkl_scalapack_lp64
-lmkl_blacs_lp64 $(R_LIBS)
FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_
_EXEC_
S Save and Quit
Q Quit abandon changes
To change an item select option.
=========================================================
However, this installation gave some bugs due to which lapw0_mpi is not
displaying in the Wien2k root directory. Thanks to prof. Gavin Abo for his
kind suggestions, but unfortunately the errors are not stoppable.
After compilation of all programmes, the error msgs are....
===========================================
Compile time errors (if any) were:
SRC_dstart/compile.msg:make[1]: *** [dstart_mpi] Error 1
SRC_dstart/compile.msg:make: *** [para] Error 2
SRC_hf/compile.msg:make[1]: *** [hf_mpi] Error 1
SRC_hf/compile.msg:make: *** [rp] Error 2
SRC_hf/compile.msg:make[1]: *** [hfc_mpi] Error 1
SRC_hf/compile.msg:make: *** [cp] Error 2
SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1
SRC_lapw0/compile.msg:make: *** [para] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [rp] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1c_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [cp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2_mpi] Error 1
SRC_lapw2/compile.msg:make: *** [rp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2c_mpi] Error 1
SRC_lapw2/compile.msg:make: *** [cp] Error 2
Check file compile.msg in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.
==============================================
I have checked the compile.msg in SRC_lapw0 which says as....
==========================================
>vim compile.msg
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c pbea.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c pbem.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c poissn.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c pwxad4.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c readstruct.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c rean0.F
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c rean3.F
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c rean4.F
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c setff1.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c setfft.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c setff2.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c stern.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c vresp.F
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c vxclm2.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c xcpot1.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c xcpot3.F
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c ykav.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c W2kinit.F
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
-DParallel -c vx_screened.f
mpiifort -o ./lapw0_mpi cputim.o modules.o fft_modules.o reallocate.o
ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o charge.o chfac.o
chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o cub_xc_back.o corlsd.o
dergl.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o energy.o
epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o fithi.o
fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o getff1.o
getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o htbs.o ifflim.o kcis.o
lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o pbe1.o pbe2.o
pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o
rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o
setfft.o setff2.o seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o
sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o stern.o
sumfac.o suml.o SymmRot.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o
vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o wc05.o
workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o W2kutils.o
W2kinit.o vx_screened.o lyp.o vwn5.o fftpack_helpers.o -FR -mp1 -w
-prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -DFFTW3
-I/home2/phd/ph13d050/fftw333/include
-L/IITM_GPFS_FS1/sware/intel/composer_xe_2013.0.079/mkl/lib/intel64
-pthread -lfftw3_mpi -mt_mpi -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lfftw3
-L/home2/phd/ph13d050/fftw333/lib -lmkl_lapack95_lp64 -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -openmp -lpthread
ld: MPIR_Thread: TLS definition in /sware/intel/impi/
4.1.0.027/intel64/lib/libmpi_mt.so section .tbss mismatches non-TLS
definition in /sware/intel/impi/4.1.0.027/intel64/lib/libmpi.so.4 section
.bss
/sware/intel/impi/4.1.0.027/intel64/lib/libmpi.so.4: could not read
symbols: Bad value
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory
`/IITM_GPFS_FS2/userfs2/phd/ph13d050/WIEN2k/SRC_lapw0'
make: *** [para] Error 2
=================================================
kindly, suggest me the possible solutions to avoid these errors.
thanking you and looking forward to your replies
Sincerely.
Ch. Venkatesh.
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