Dear Wien community, I'm just updating WIEN2k from version 9.1 to 10.1. The tar-file was downloaded last thursday, march 24th. I compiled the programs under SuSE-Linux 11.3 with ifort 11.1. The standard options supplied by siteconfig_lapw worked well. However, when I wanted to calculate partial charges in parallel (x lapw2 -qtl -p) lapw2 fails:
c3serv4{wedig}2388: x lapw2 -p -qtl running LAPW2 in parallel mode calculating QTL's from parallel vectors moving vector to test101b.vector_1.old moving vector to test101b.vector_2.old moving vector to test101b.vector_3.old L2main - Error 0.072u 0.052s 0:00.11 109.0% 0+0k 0+0io 0pf+0w Error in LAPW2 'l2main' - error reading parallel vectors I found the following reason for this behaviour. Compared to version 9.1, the following line was added in lapw2para_lapw for the -qtl option: vec2old_lapw -p -local -$updn This should copy vector files from remote scratch directories to the case directory. However, a look into vec2old_lapw shows, that the -local option is only considered, if $useremote ($USE_REMOTE in the file parallel_options) is set to 1. I have configured WIEN2k for shared memory without MPI. In this case $useremote is set to 0 and the vector files are moved to *.vector_n.old in any case, leading to the error above. As a simple workaround I modified vec2old_lapw as shown below. This work for me as the scratch and the case directories are always identical (SCRATCH=./). When $SCRATCH points to a different location, further modifications may be necessary. while ( $i <= $#machines ) if( $copy == '') then if ($useremote == 1) then if($?local) then . . else . . endif else if( ! $?local) then <=== this line added mv $file.vector${updn}_$i $file.vector${updn}_$i.old if($status == 0 ) echo moving vector to $file.vector${updn}_$i.old endif <=== this line added endif Best regards, Ulrich Wedig -- ----------------------------------------------------------------- Dr. Ulrich Wedig Tel. 0711/6891535 Max-Planck-Institut fuer Festkoerperforschung FAX 0711/6891502 Heisenbergstr. 1 70569 Stuttgart U.Wedig at fkf.mpg.de -----------------------------------------------------------------