29.06.2016 22:07, Maciej Polak wrote:
I'm curious though, how does it get there?
I am not a specialist in commands of shell, but there are several
commands writing their output to .timeso in lapwsopara, for example:
(cd $PWD;$t $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p])
>>.timeso_$loop &
case.inso looks o'k for me.
case.struct:
ATOM -54: X=0.75880142 Y=0.74505482 Z=0.74909811
1 NUMBER OF SYMMETRY OPERATIONS
Many atoms, without any symmetry operation, the lattice is with angles
of 60 60 60... Maybe this is a reason - not enough memory in computer?
too large arrays?
I'd check this by two ways: decreasing number of atoms, or increasing
size of memory (maybe, recompile lapwso). As far as I remember, lapwso
requires more memory, twice at least, cpmpared to usual lapw1 lapw2.
29.06.2016 12:11, Maciej Polak wrote:
I have trouble with running run_lapw with the "so" switch in parallel.
I narrowed down the origin of this error to be located in .timeso_X
files (.timeso_1).
info in pzheevx16 5 2 1
{ 1, 0}: On entry to
PZUNMTR parameter number 5 had an illegal value
info in pzheevx16: 5
{ 1, 1}: On entry to
PZSTEIN parameter number 4 had an illegal value
Best wishes
Lyudmila Dobysheva
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