[Wien] Error in LAPW1
Hi, I am a new user of Wien2k. I am trying to run some calculations in wien2k 11.1 but I got following error message in LAPW1 in the first cycle. 'INILPW' - can't open unit: 10 'INILPW' -filename: /test.vectorup 'INILPW' - status: unknown form: unformatted 'LAPW1' - INILPW aborted unsuccessfully. I tried to look for the solution in the mailing list but it was not helpful. However, I could run the same job in another cluster before and it did work. I was wondering if anybody could help me to solve this problem. Regards Reza -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120531/7091fcf3/attachment-0001.htm
[Wien] Error in LAPW1
You defined the SCRATCH variable in a wrong way. It should be ./, not just / correct it in your .bashrc file and logout/login again (kill w2web and restart it again). Am 31.05.2012 14:31, schrieb Reza Mahani: Hi, I am a new user of Wien2k. I am trying to run some calculations in wien2k 11.1 but I got following error message in LAPW1 in the first cycle. 'INILPW' - can't open unit: 10 'INILPW' -filename: /test.vectorup 'INILPW' - status: unknown form: unformatted 'LAPW1' - INILPW aborted unsuccessfully. I tried to look for the solution in the mailing list but it was not helpful. However, I could run the same job in another cluster before and it did work. I was wondering if anybody could help me to solve this problem. Regards Reza ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] (no subject)
Dear F.Tran, thank you so much for your useful comment. Shahram -- ?? ??? ?? ??? ??? ??? ?? ? ??? ? ?? ?? ?? ??? ?? ??? ?? ? ?? ??? ? ? ??? *$h at hr@m* -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120531/837424a3/attachment.htm
[Wien] (no subject)
Dear Wien2k users, can the pressure be controlled in the calculation of elastic constants? i.e. is its value exactly equal to zero ? please help me . Sincerely Yours, Shahram Soleimanpour -- ?? ??? ?? ??? ??? ??? ?? ? ??? ? ?? ?? ?? ??? ?? ??? ?? ? ?? ??? ? ? ??? *$h at hr@m* -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120531/2d506bbd/attachment.htm
[Wien] mpif90
Dear All, I compiled the latest version of the code on a cluster made up of several Dual Core AMD Opteron nodes by ifort and mpif90. There is no any error or warning in the SRC_*/compile.msg files. The code runs well on the nodes, if we only parallelize the k-points by for example the following .machines file: ?lapw0:node3 node20 1:node3 1:node20 granularity:1 extrafine:1 But, the program stops with the following error:? ifort: command line warning #10159: invalid argument for option '-m' ifort: command line error: option '-n' is ambiguous once we use the fine grained parallelization by for example the following .machines file: ?lapw0:node3:2 node20:2 1:node3:2 1:node20:2 granularity:1 extrafine:1 I have used l_cprof_p_11.1.073_intel64, fftw-2.1.5, mpich2 for compiling the code, and the following settings. - Current settings: ?O???Compiler options:? ? ? ??-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback ?L???Linker Flags:? ? ? ? ? ??$(FOPT) -L/home/softs/intel/ifort11/mkl/lib/em64t -pthread ?P???Preprocessor flags?? ? ??'-DParallel' ?R???R_LIB (LAPACK+BLAS):?? ??-lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -lguide --- ?? ??RP??RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/home/softs/mpich2/lib -lmpich -L/home/softs/fftw-2.1.5/mpi/.libs/ -lfftw_mpi -L/home/softs/fftw-2.1.5/fftw/.libs/ -lfftw $(R_LIBS) ?? ??FP??FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -I/home/softs/mpch2/include ?? ??MP??MPIRUN commando? ? ? ??: /home/softs/mpich2/bin/mpif90 -machinefile _HOSTS_ -n _NP_ _EXEC_ - The parallel_options is:? - setenv USE_REMOTE 1 setenv MPI_REMOTE 1 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN /home/softs/mpich2/bin/mpif90 -machinefile _HOSTS_ -n _NP_ _EXEC_ --- I changed the mpif90 to mpirun only in the parallel options (just as a test) but I did not recompile the code by mpirun. The result is as follows: LAPW0 END ?LAPW0 END Fatal error in PMPI_Comm_size: Invalid communicator, error stack: PMPI_Comm_size(111): MPI_Comm_size(comm=0x5b, size=0x8aa96c) failed PMPI_Comm_size(69).: Invalid communicator real0m0.050s user0m0.010s sys0m0.038s test.scf1_1: No such file or directory. FERMI - Error cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory Similar error was occurred when I used mpiexec in the parallel options without recompiling the code.? I found that the Invalid communicator originates from incompatible mpi.h of mpirun or mpiexec with that of mpif90. So I changed back it to mpif90. Since I guessed that the problem originates from the version of mpi, I tried different versions of mpi, i.e., mpich2-1.0.6, mpich2-1.3.1, mpich2-1.4, openmpi-1.4.2. Any comment on why the code is compiled with no error or warning, but it stops with error is highly appreciated.? Is there any restrictions for compiling the code by mpif90 on AMD systems, as discussed above? ? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. ? :+98-0311-793 2435 Office ? ? ? ? ? ? ? :+98-0311-793 4776 Fax No. ? ? ? ? ? ?:+98-0311-793 4800 E-mail ? ? ? ? ? ? ?:sjalali at phys.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ?? ?? :sjalali at sci.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org ? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com ? ? ? ? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com Homepage ? ? ? ?:http://sci.ui.ac.ir/~sjalali www ? ? ? ? ? ? ? ?? :http://www.ui.ac.ir /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120531/06000eb4/attachment.htm
[Wien] x optic error
Dear P.Blaha and Wien2k Users, i want to calculate the optical properties using Wien2k_11. everything is ok, but when i execute 'x optic' commend, the following error has occurred: cat: BaSn.875Mn.symmat_1up: No such file or directory cat: BaSn.875Mn.mommat_1up: No such file or directory cat: BaSn.875Mn.mat_diag_1up: No such file or directory cat: BaSn.875Mn.mme_1up: No such file or directory rm: cannot remove `BaSn.875Mn.symmat_1up': No such file or directory . I'll appreciate it if you could assist me in this regrad and reply my email. Regards Shahram -- ?? ??? ?? ??? ??? ??? ?? ? ??? ? ?? ?? ?? ??? ?? ??? ?? ? ?? ??? ? ? ??? *$h at hr@m* -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120531/b1ec6fe6/attachment.htm
[Wien] FW: K_list band format
Does anyone know where in the lapw1 code the k-vectors from a case.klist_band file are read? I want to modify the format descriptor (lapw1 doesn't like k point labels of more than 3 digits). Thanks in advance, David Parker -- End of Forwarded Message
[Wien] FW: K_list band format
A pedagogical response: I am not sure if this is what you want, but for lapw1 they are read in inilpw.f (unit is ITAPE). On Thu, May 31, 2012 at 4:31 PM, Parker, David S. parkerds at ornl.gov wrote: Does anyone know where in the lapw1 code the k-vectors from a case.klist_band file are read? I want to modify the format descriptor (lapw1 doesn't like k point labels of more than 3 digits). ?Thanks in advance, David Parker -- End of Forwarded Message ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
