It is hard to know for certain. Have you checked the mailing list, e.g. search on openmpi? There are several possibilities, see for instance http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-July/013455.html one being incompatible versions of openmpi/mpif90 and/or fftw (which fftw are you using?). Unfortunately openmpi can be a bit tricky and can go into an infinite loop. Which version of Wien2k are you using? Version 10.1 has some error handlers to try and prevent this, but if you are running an earlier version...
On Mon, Jan 31, 2011 at 4:57 AM, Markus Kaukonen <markus.kaukonen at iki.fi> wrote: > Dear Wien2k, > > I have compiled parallel wien2k in a following environment: (intel11 > and openmpi1.4.3) > ?Currently Loaded Modulefiles: > ?1) gcc/4.4.3 ? ? ? ? ? ? ? ? ? ? ?5) openmpi/1.4.3 > ?2) binutils/2.20 ? ? ? ? ? ? ? ? ?6) PrgEnv-intel/11.1.064 > ?3) intel/11.1.064 > ?4) acml/ifort/4.3.0 > > Problem is that parallel version of lapw0 (that is lapw0_mpi) produces > about 92% of the output compared to the serial version > (files case.output0000 and case.output0) > and thereafter nothing happens (though CPU time runs and processes are alive). > Serial lapw0 runs in 2 minutes and a 4 prosessor parallel job does not > finish in one hour. > The first MISSING line in the parallel output file is: > ?SELECTED FOURIERCOEFF. OF V-XC > > > I'm happy to provide more info, but really don't know howto proceed here. > Files I get are: > -rw-r--r-- 1 mkaukone markau ? ? 1041 Jan 31 12:45 :log > -rw------- 1 mkaukone markau ? ? 1164 Jan 31 12:45 lapw0.def > -rw------- 1 mkaukone markau ? ? ?336 Jan 31 12:45 :parallel_lapw0 > -rw------- 1 mkaukone markau ? ? ? 15 Jan 31 12:45 lapw0.error > -rw------- 1 mkaukone markau ? ? ? ?0 Jan 31 12:45 gra44half.vspup > -rw------- 1 mkaukone markau ? ? ?397 Jan 31 12:45 gra44half.dayfile > -rw------- 1 mkaukone markau ? ? ? ?0 Jan 31 12:45 gra44half.vspdn > -rw------- 1 mkaukone markau ? ? ? ?0 Jan 31 12:45 gra44half.vnsup > -rw------- 1 mkaukone markau ? ? ? ?0 Jan 31 12:45 gra44half.vnsdn > -rw------- 1 mkaukone markau ? ? ?532 Jan 31 12:45 gra44half.scf0 > -rw------- 1 mkaukone markau ? 830693 Jan 31 12:46 gra44half.output0000 > > ?lapw0.error has contents: > Error in LAPW0 > > > There also seems to be some memory problems with lapw1... But hope to > settle lapw0 first. > > Terveisin, Markus > > -- > --www=http://www.iki.fi/markus.kaukonen > --Markus.Kaukonen at iki.fi > --office: N102 Nano building FIN-02015 TKK > --home: Viinirinne 3 F 12, 02630 Espoo, FIN > --tel: h 045-1242068, w 4518694, 050-5112785 > --Rikos ei kannata, eika maatalous > --Suomessa. (Paimio 1998) --- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
