<div dir="ltr">Dear Wien2k users,<div><br></div><div>I have done "./siteconfig_lapw" with the options given below </div><div><br></div><div><div>===========================================================</div><div>
<br></div><div>S = I</div><div><br></div><div>which gives me System linuxifc</div><div><br></div><div>C</div><div><br></div><div> Your Fortran compiler will be ifort.</div><div> Your C compiler will be icc.</div><div>
<br></div><div>O specify compiler options, BLAS and LAPACK</div><div><br></div><div>Your MKLROOT=/IITM_GPFS_FS1/sware/intel/composer_xe_2013.0.079/mkl</div><div>Your MKL_TARGET_ARCH=intel64</div><div><br></div><div>Current settings:</div>
<div> O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io</div><div> F FFTW options: -DFFTW3 -I/home2/phd/ph13d050/fftw333/include</div><div> L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/intel64 -pthread</div>
<div> P Preprocessor flags '-DParallel'</div><div> R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread</div><div> FL FFTW_LIBS: -lfftw3_mpi -lfftw3 -L/home2/phd/ph13d050/fftw333/lib</div>
<div> S Save and Quit</div><div> Q Quit abandon changes</div><div><br></div><div><br></div><div>::::::Parallel execution:::::</div><div><br></div><div>Shared Memory Architecture? (y/N): N</div><div><br></div><div>Do you know/need a command to bind your jobs to specific nodes ?....N</div>
<div><br></div><div>Set MPI_REMOTE to 0 / 1: 1</div><div><br></div><div>Remote shell (default is ssh) = ssh</div><div><br></div><div> Do you have MPI, Scalapack and FFTW installed and intend to run</div><div> finegrained parallel? ..... y</div>
<div><br></div><div><br></div><div>Your compiler: mpiifort</div><div><br></div><div>Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 / FFTW2): FFTW3</div><div><br></div><div>Present FFTWpath is: /home2/phd/ph13d050/fftw333</div>
<div><br></div><div>Your FFTW_LIBS are: -lfftw3_mpi -lfftw3 -L/home2/phd/ph13d050/fftw333/lib </div><div>Your FFTW_OPT are : -DFFTW3 -I/home2/phd/ph13d050/fftw333/include </div><div> </div><div>is this correct? enter Y (default) or n: Y</div>
<div><br></div><div> Current settings:</div><div><br></div><div> FFTW_LIB + FFTW_OPT : -lfftw3_mpi -lfftw3 -L/home2/phd/ph13d050/fftw333/lib + -DFFTW3 -I/home2/phd/ph13d050/fftw333/include (already set)</div>
<div> RP RP_LIB(SCALAPACK+PBLAS): -mt_mpi -lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS) </div><div> FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io</div>
<div> MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_</div><div><br></div><div> S Save and Quit</div><div> Q Quit abandon changes</div><div><br></div><div> To change an item select option.</div>
<div><br></div><div>=========================================================</div><div><br></div><div>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.</div>
<div><br></div><div>After compilation of all programmes, the error msgs are....</div><div><br></div><div>===========================================</div><div><div>Compile time errors (if any) were:</div><div>SRC_dstart/compile.msg:make[1]: *** [dstart_mpi] Error 1</div>
<div>SRC_dstart/compile.msg:make: *** [para] Error 2</div><div>SRC_hf/compile.msg:make[1]: *** [hf_mpi] Error 1</div><div>SRC_hf/compile.msg:make: *** [rp] Error 2</div><div>SRC_hf/compile.msg:make[1]: *** [hfc_mpi] Error 1</div>
<div>SRC_hf/compile.msg:make: *** [cp] Error 2</div><div>SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1</div><div>SRC_lapw0/compile.msg:make: *** [para] Error 2</div><div>SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1</div>
<div>SRC_lapw1/compile.msg:make: *** [rp] Error 2</div><div>SRC_lapw1/compile.msg:make[1]: *** [lapw1c_mpi] Error 1</div><div>SRC_lapw1/compile.msg:make: *** [cp] Error 2</div><div>SRC_lapw2/compile.msg:make[1]: *** [lapw2_mpi] Error 1</div>
<div>SRC_lapw2/compile.msg:make: *** [rp] Error 2</div><div>SRC_lapw2/compile.msg:make[1]: *** [lapw2c_mpi] Error 1</div><div>SRC_lapw2/compile.msg:make: *** [cp] Error 2</div><div><br></div><div><br></div><div>Check file compile.msg in the corresponding SRC_* directory for the </div>
<div>compilation log and more info on any compilation problem.</div></div><div><br></div><div>==============================================</div><div><br></div><div>I have checked the compile.msg in SRC_lapw0 which says as....</div>
<div><br></div><div><br></div><div>==========================================</div><div><br></div><div><div>>vim compile.msg</div><div><br></div><div><br></div><div>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</div>
<div>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</div><div>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</div>
<div>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</div><div>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</div>
<div>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</div><div>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</div>
<div>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</div><div>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</div>
<div>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</div><div>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</div>
<div>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</div><div>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</div>
<div>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</div><div>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</div>
<div>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</div><div>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</div>
<div>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</div><div>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</div>
<div>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</div>
<div>ld: MPIR_Thread: TLS definition in /sware/intel/impi/<a href="http://4.1.0.027/intel64/lib/libmpi_mt.so">4.1.0.027/intel64/lib/libmpi_mt.so</a> section .tbss mismatches non-TLS definition in /sware/intel/impi/<a href="http://4.1.0.027/intel64/lib/libmpi.so.4">4.1.0.027/intel64/lib/libmpi.so.4</a> section .bss</div>
<div>/sware/intel/impi/<a href="http://4.1.0.027/intel64/lib/libmpi.so.4">4.1.0.027/intel64/lib/libmpi.so.4</a>: could not read symbols: Bad value</div><div>make[1]: *** [lapw0_mpi] Error 1</div><div>make[1]: Leaving directory `/IITM_GPFS_FS2/userfs2/phd/ph13d050/WIEN2k/SRC_lapw0'</div>
<div>make: *** [para] Error 2</div></div><div><br></div><div><br></div><div>=================================================</div><div><br></div><div>kindly, suggest me the possible solutions to avoid these errors.</div>
<div><br></div><div>thanking you and looking forward to your replies</div><div><br></div><div>Sincerely.</div><div dir="ltr"><div><div style="font-family:arial;font-size:small">Ch. Venkatesh.</div><div style="font-family:arial;font-size:small">
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