Re: [Wien] The correct choice of mkl libraries to compile wien2k

Dear Gavin, more one time, thanks a lot for the great help. Yes, I am using rocks and I didn't knew about the kgen.py. I fix the problem in a soft way: I change the line 494 in init_lapw to kgen_lapw, where kgen_lapw is a soft link to kgen. It's works very well. Best regards, Nilton 2015-05-22 22

Re: [Wien] The correct choice of mkl libraries to compile wien2k

-lpthread -lm C_LIBS = $(R_LIBS) RP_LIBS = /usr/local/fftw/lib/libfftw_mpi.a /usr/local/fftw/lib/libfftw.a /home/nilton/mpich-1.2.7p1/lib/libmpich.a $(R_LIBS) CP_LIBS = $(RP_LIBS) And this is the erros I got at final of compilation: ifort -o ./lapw1 abc.o atpar.o bandv1.o calkpt.o cbcomb.o

[Wien] lapwso crash

Dear Gavin, thanks a lot for the clues. I will to try. Nilton 2012/2/10 Gavin Abo gsabo at crimson.ua.edu Dear Nilton, The following steps might be useful: (1) You reported that you are using Update 2 of composer xe 2011. I would suggested trying Update 3, since there seems to be a lot

[Wien] lapwso crash

with RLO 0 0 number of atoms without SO, atomnumbers -- Nilton S. Dantas Universidade Estadual de Feira de Santana Departamento de Ci?ncias Exatas ?rea de Inform?tica Av. Transnordestina, S/N, Bairro Novo Horizonte CEP 44036900 - Feira de Santana, Bahia, Brasil Tel./Fax +55 75

[Wien] lapwso crash

Dear wien users, I am calculating band structure of PbS with SO coupling. When I run lapwso I got the error mensage -- [nilton at bodesking case]$ x lapwso forrtl: severe (174

[Wien] I still have problem with wienk in parallel mode

Ok, thank very much for all suggestions.. Nilton 2012/1/6 Laurence Marks L-marks at northwestern.edu A guess, which is the best we can do at the moment. See if you can ssh into the nodes without the .local at the end and if you can then create a .machines file without the .local and try x

[Wien] I still have problem with wienk in parallel mode

-machinefile _HOSTS_ _EXEC_ I think the -v is wrong ?? It is correct. it means verbose mode as you can see here --- [nilton at bodesking case]$ mpirun -v -np 4

[Wien] I still have problem with wienk in parallel mode

--- Calculating case in /home/nilton/pesquisa/dftCalc/calWien/gaxtl1-xas/075/case on bodesking.uefs.br with PID 13581 using WIEN2k_10.1 (Release 7/6/2010) in /home/nilton/wien2k start (Mon Jan 2 14:59:45 BRT 2012) with lapw0 (40/99 to go) cycle 1 (Mon Jan 2 14:59:45 BRT 2012

[Wien] I still have problem with wienk in parallel mode

Dear Marks and Fecher, I checked the cpu and it is 4 cores without hyperthread. I am running the tasks in console not with w2web. I checked my dns and it is ok as you can see below ping output [nilton at bodesking ~]$ ping compute-0-0 PING compute-0-0

[Wien] I still have problem with wienk in parallel mode

--The output of x lapw0 -p and x lapw1 -p [nilton at bodesking case]$ x lapw0 -p starting parallel lapw0 at Wed Dec 28 18:29:26 BRT 2011 .machine0 : processors running lapw0 in single mode LAPW0 END 14.599u 0.400s 0:15.01 99.8%0+0k 0+0io 0pf+0w [nilton at bodesking

[Wien] I still have problem with wienk in parallel mode

Dear P. Blaha, sorry but I still have problem with wien in parallel mode. I try set up the parallel options as you suggested and I got the error message: --message from console-- [nilton at bodesking case]$ run_lapw

[Wien] A little help with wienk in parallel mode

ok, thanks. Nilton 2011/12/16 Peter Blaha pblaha at theochem.tuwien.ac.at As I said before: Read the usersguide. The structure and meaning of the .machines file is described in full detail there. PS: With the .machines file as given below you should see a total of 20 lapw1_mpi commands

[Wien] A little help with wienk in parallel mode

to run wien from sge engine and in sge script I can set up the number of processes. 2. With siteconfig script I set up the MPIRUN variable for Current settings: RP RP_LIB(SCALAPACK+PBLAS): /usr/local/fftw/lib/libfftw_mpi.a /usr/local/fftw/lib/libfftw.a /home/nilton/mpich-1.2.7p1/lib/libmpich.a

[Wien] A little help with wienk in parallel mode

. ---this is the command I used- [nilton at bodesking case]$ /home/nilton/mpich-1.2.7p1/bin/mpirun -v -np 6 -machinefile .machines /home/nilton/wien2k/run_lapw -p

[Wien] Error when I try to compile wienk at parallel mode

--enable-thread F77=ifort and this came from configure comand to fftw: checking for Fortran name-mangling scheme... lower case, underscore, no extra underscore the same fortran compiler I am using to compile wien2k. So, I dont now how to fix it. Any clue? Nilton 2011/12/10 Laurence Marks L-marks

[Wien] WIEN2k_11 compilation problem with static libraries

Dear Marks and Fecher, thank very much for the clues. It works. Nilton 2011/12/8 Gerhard Fecher fecher at uni-mainz.de probably you need the -L. also in the line with R_Libs or did you set up LD to find where the MKL libraries are ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers

[Wien] WIEN2k_11 compilation problem with static libraries

Dear wien2k users, I tried to compile WIEN2k_11 on my rocks cluster whit static libraries but I got a lot of errors in lapw0, 1, and 2 and many others programs. If I use tha same Makefile without the key -static the compilation is ok. Any body could helo me? thanks in advance Nilton Se below