[Wien] a problem in the extended DOS above fermi level
Dear Wien2k Users: I updated the wien2k to V8.1 recently. I run several cases in the new version of wien2k. However, the DOS of these cases are limited only to 10 ev above the Ef.(with Ef=3.0-5.0) At the last version of wien2k, I could get DOS up to 40eV with the same parameters. There were no problems during initialization and scf running. This problem happened in all cases I run, like TiC . I have tried to increase the Emax to 5.0(in a case even to 15.0)in case.in1, which does not help. I suppose the problem is from compiling or some setups of our parallel computing system(I am using a qsub *** method to do the calculation.) Could you please give me some possible reason of this problem? Any suggestions are appreciated. Dong SU,Ph.D Dept. Of Physics, Arizona State University P.O. Box 871504 Tempe, Arizona 85287-1504 Phone: 480-965-6327 Fax: 480-965-7954 E-mail: dong.su at asu.edu
[Wien] problem with compiling mpi executable
Dear All, I am trying to install Wien2K on our new cluster. I am able to install and run the serial and and the k-point parallel version, but getting error while compilation of the MPI version. My software and hardware configuration is as below: Hardware: 2 * Dell 1950 ( Intel Dual Quad core, 8GB of RAM, 73 * 2 HDD) 1 * Dell MD1000 Storage box with 1.2 TB of Space. Software: OS: RHEL 4U5 ES Kernel version: 2.6.9-55.ELsmp Compiler: Intel compiler 10.1.015 ( C and FORTRAN), Intel MKL 10.0.14 MPI communication: OpenMPI-1.2.6 WIEN2K version: WIEN2k_08.2 (Release 21/4/2008) The /etc/bashrc is configured as below: PATH=/apps/intel/cce/10.1.015/bin:/apps/intel/fce/10.1.015/bin:$PATH LD_LIBRARY_PATH=/apps/intel/mkl/10.0.1.014/lib/em64t:/apps/intel/cce/10.1.015/lib:/apps/intel/fce/10.1.015/lib LD_INCLUDE_PATH=/apps/intel/cce/10.1.015/include:/apps/intel/fce/10.1.015/include:/apps/intel/mkl/10.0.1.014/include:/usr/include/octave-2.1.57/octave/ export PATH export LD_LIBRARY_PATH export LD_INCLUDE_PATH The compilation OPTIONS are as follows: current:FOPT:-FR -O2 current:FPOPT:-FR current:LDFLAGS:-L/apps/intel/mkl/10.0.1.014/lib/em64t -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack -lmkl_core -lmkl_em64t -lguide -pthread current:RP_LIBS:-L /apps/intel/mkl/10.0.1.014/lib/em64t/ -lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -lmpi_f90 current:MPIRUN: The HOME directory is shared from the master machine and the authentication mechanism is NIS, the login mechanism between the machines is SSH ( which is configured as Password-less for users). I have gone through the document for installation in parallel mode and done all the things that are required. I am getting the following error while installing the software: The mpi executables for lapw0_mpi and lapw2_mpi are created but lapw1_mpi gives some erros The error message in the compile.msg file in lapw1 are as follows: /apps/intel/fce/10.1.015/lib/libimf.so: warning: warning: feupdateenv is not implemented and will always fail modules.o(.text+0x5334): In function `matrices_mp_init_matrices_': : undefined reference to `blacs_gridinfo_' modules.o(.text+0x5393): In function `matrices_mp_init_matrices_': : undefined reference to `blacs_gridinfo_' modules.o(.text+0x663a): In function `parallel_mp_init_parallelmatrices_': : undefined reference to `blacs_gridinfo_' modules.o(.text+0x669a): In function `parallel_mp_init_parallelmatrices_': : undefined reference to `blacs_gridinfo_' pzheevx16.o(.text+0x87): In function `pzheevx16_': : undefined reference to `blacs_gridinfo_' pzheevx16.o(.text+0x986): In function `pzheevx16_': : undefined reference to `dgebs2d_' There are more erros of the same kind. I can send the compile.msg file if required. Any help is appreciated. -- Thanks and regards, Nandan.
[Wien] Segmentation fault in LAPW1
On Tuesday 13 May 2008 18:03 Dimitris Kechrakos: > I have installed Wien2K_8.2 on an Intel(R) Core(TM)2 Quad Q6600 @ 2.40GHz, > 4GB RAM using > ifort 10.1.012, mkl 10.0.1.0.14) and options : > O Compiler options:-FR -w -O3 -traceback > L Linker Flags:-L/opt/intel/fc/10.1.012/lib -lguide > R R_LIB (LAPACK+BLAS): -L/opt/intel/mkl/10.0.1.014/lib/32 > -I/opt/intel/mkl/10.0.1.014/include > -lmkl_lapack -lmkl_ia32 -lmkl_core -lm > No error message appeared during compilation and linking. (Checked all > I tried the example TiC , but I get the following message: > LAPW0 END > forrtl: severe (174): SIGSEGV, segmentation fault occurred For the Intel(R) Core(TM)2 Quad CPUQ6600 @ 2.40GHz with ifort 10.1.015, mkl 10.0.1.0.14 operating system Debian (generic), architecture x86_64 Kernel 2.6.24-16-generic glibc /lib/libc-2.7.so <--- Intel recommends here 2.3-2.6.x I compiled lapw1 with: FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xW -threads LDFLAGS = $(FOPT) -L/opt/intel/mkl/10.0.1.014/lib/em64t -lpthread R_LIBS = -lmkl_lapack64 -lmkl_em64t -lguide -lvml -pthread Lapw2 with FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -xW -threads I had to add "limit stacksize unlimited": when I put the command in command line "x lapw2 -up" it worked, but if I did it with "at" it stopped. Maybe some large value (99) should be given instead of unlimited. So, in the batch file I have: #!/bin/csh -f setenv LD_LIBRARY_PATH /opt/intel/fce/10.1.015/lib/ limit stacksize unlimited runsp_lapw ... And it was necessary for me to put export OMP_NUM_THREADS=1 in bashrc. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.fti.udmurtia.su, lyu at otf.pti.udm.ru http://fti.udm.ru/ltt/personals/dobysh.htm --
[Wien] Installation of WIEN2K
Dear Dr.Peter Blaha, I would like to work WIEK2K in Federo Core 8 . What are the suitable intel compiler and MKL versions? Thank you for sparing your precious time. With regards DR.SHAMEEM BANU - Explore your hobbies and interests. Click here to begin. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080514/90d59e28/attachment.html
