Dear Mariusz,
I guess 3 possibilities:
1. Did the 128 atoms system really eat up the memory? Is there any
memory limitation on the compute/cluster system ? Some job scheduler
such as torque could kill jobs when process's memory is exceeding
limitation.
2. I found siesta-trunk-408 made a lot of change in the parallel
scheme. I get a little different LDA result of cellxc when writing my
own program(a serial program, my program maybe wrong), So I rolled
back to trunk-387 and trunk-367, both could produce expected LDA
result. since trunk-387 and trunk-367 could also produce VDW DRSLL
result, maybe you could try those two versions.
3. Another possibility is in dhscf.F, I found ifort (version
10.1.018)tends to miscompile the statement similar as:
DRho(:,ispin) = DRho(:,ispin) + rhoatm(:) / nsd
in dhscf.F, even with "-g" option without any optimization. Though
not always the case, it has small chance to crash just after printing
"InitMesh". I don't know why.
If one replace statement
DRho(:,ispin) = DRho(:,ispin) + rhoatm(:) / nsd
to
do ispin = 1,nsd
do ip= 1, ntpl
DRho(ip,ispin) = DRho(ip,ispin) + rhoatm(ip)/nsd
enddo
endo
everything goes fine.
Best Wishes,
Kuilin
On 5/4/12, Mariusz Krawiec <[email protected]> wrote:
>
> Dear SIESTA users.
>
> I face a problem with VDW DRSLL functional (siesta-trunk-408). For a small
> number of C atoms (let's say 72) everything goes fine. However, if I
> increase the number of atoms to 128, siesta crashes just after
> initliaziation of the density matrix with the message:
> "rank 2 in job 1 ... caused collective abort of all ranks
> exit status of rank: killed by signal 11"
> This never happens for a fewer atom system. Note that LDA calculations
> with large number of atoms also go fine.
> It seems this is not related to the memory, since 72-atom system works
> with 0.5 GB, while 128 - doesn't work even with 64 GB.
>
> System: Xeon quad core cluster, ifort 11.1, mkl 10.2, impi 3.2.
>
> Thanks in advance for any suggestion.
> All the best.
> Mariusz.
>
>
>
