No space left on device

job314

So on my main supercomputer I am getting this error during write problem. Admins do not know why it happens. It only happes with CRYSTAL and sporadically.

CYC 23 ETOT(AU) -2.276909751322E+04 DETOT -2.19E-06 tst 4.04E-07 PX 2.29E-04
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 20527.44 TCPU 20346.34
DIIS TEST: 0.38681E-05 AT SCF CYCLE 23 - DIIS ACTIVE - HISTORY: 23 CYCLES
forrtl: No space left on device
forrtl: severe (38): error during write, unit 8, file /90daydata/urea_kinetics/struvite/Fedoped/PBE_D3/2x2x2_FeOH/fort.8.pe280
Image PC Routine Line Source
Pcrystal 0000000007376772 Unknown Unknown Unknown
Pcrystal 00000000073744DB Unknown Unknown Unknown
Pcrystal 0000000001BA179E Unknown Unknown Unknown
Pcrystal 000000000069D509 Unknown Unknown Unknown
Pcrystal 0000000000695494 Unknown Unknown Unknown
Pcrystal 0000000000992FCD Unknown Unknown Unknown
Pcrystal 0000000000609584 Unknown Unknown Unknown
Pcrystal 0000000000605881 Unknown Unknown Unknown
Pcrystal 0000000000405540 Unknown Unknown Unknown
Pcrystal 00000000004053FD Unknown Unknown Unknown
libc.so.6 0000148B7AA295D0 Unknown Unknown Unknown
libc.so.6 0000148B7AA29680 __libc_start_main Unknown Unknown
Pcrystal 0000000000405315 Unknown Unknown Unknown

aerba

I can not tell the origin of the problem for sure but one thing you could try is to use the HISTDIIS keyword to set a lower maximum number of Fock matrices to be stored on disk for the DIIS convergence accelerator.

You could try with something like:

HISTDIIS
10

or less.

Indeed, this piece of your output suggests that all Fock matrices from all previous SCF iterations are stored:

job314 said in No space left on device:

DIIS ACTIVE - HISTORY: 23 CYCLES

When the system size is large and the SCF takes many iterations to converge, this may require lots of data to be stored on disk.

Let me know if this helps.

job314

I mean… those are huge HPC nodes… they can’t be possibly out of disk… But certainly I will try this, will it affect my convergence or calculation speed?

Thank you Alessandro

aerba

job314 said in No space left on device:

those are huge HPC nodes… they can’t be possibly out of disk…

On our cluster, although the total disk space is huge, there are limited disk quotas for each user. Maybe it is the same there for you?

job314 said in No space left on device:

will it affect my convergence or calculation speed?

Possibly, but not much I think.