[molpro-user] possible bug: moldpro not releasing deleted scratch files

[Jörg Saßmannshausen]

Dear all,

I have come across something highly anoying in Molpro: When I am doing a 
rather large LCCSD(T)/cc-pVTZ calculation, the program does not release the 
deleted files and thus is filling up the scratch space:

df /scr/
Dateisystem           Size  Used Avail Use% Eingehängt auf
/dev/md0              932G  932G   88K 100% /scr

but:
du -sh /scr/molpro/
35G     /scr/molpro/

The program crashes as the scratch is full but one process is still running. 
When I am then doing a lsof (output attached), I see a number of these files:

molpro.ex  2452       sassy   19u      REG    9,0          73  134219798 
/scr/molpro/init_job5000002452 (deleted)

Once I kill the program in the queue, it is releasing the deleted files and I 
get my space back.

$ df /scr/
Dateisystem           Size  Used Avail Use% Eingehängt auf
/dev/md0              932G   39G  893G   5% /scr

This is not what I expect.  I would have thought once the file is deleted it is 
released to the file system can remove it. As that is not happening, the 
scratch of 1 TB is filling up and my calculation crashes :-(

I am using that version of Molpro.
 SHA1      : 2c68d29c09da70e1723824271fadde4bcd5f07a0
 ARCHNAME  : Linux/x86_64
 FC        : /opt/intel/compilerpro-12.0.2.137/bin/intel64/ifort
 FCVERSION : 12.0.2

Is that a bug or is there something I am doing wrong here. I am using xfs for 
scratch.

All the best from London!

Jörg

-- 
*************************************************************
Jörg Saßmannshausen
University College London
Department of Chemistry
Gordon Street
London
WC1H 0AJ 

email: j.sassmannshausen at ucl.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html
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molpro.ex  2452       sassy   17u      REG    9,0        2377  134219787 /scr/molpro/fortpMHORa
molpro.ex  2452       sassy   19u      REG    9,0          73  134219798 /scr/molpro/init_job5000002452 (deleted)
molpro.ex  2452       sassy   20u      REG    9,0           0  134219800 /scr/molpro/init_job5100002452 (deleted)
molpro.ex  2452       sassy   21u      REG    9,0        3312  134219801 /scr/molpro/fortjiZSvP
molpro.ex  2452       sassy   22u      REG    9,0 20852786632  134219802 /scr/molpro/df_T0100002452.TMP (deleted)
molpro.ex  2452       sassy   23u      REG    9,0    50397472  134219805 /scr/molpro/file.wfu
molpro.ex  2452       sassy   24u      REG    9,0      192448  134219815 /scr/molpro/df_T0300002452.TMP (deleted)
molpro.ex  2452       sassy   25u      REG    9,0 11072962560  134219827 /scr/molpro/sf_T0400002452.TMP.0
molpro.ex  2452       sassy   26u      REG    9,0   515157024  134219838 /scr/molpro/sf_T0700002452.TMP.1
molpro.ex  2452       sassy   27u      REG    9,0  7755607200  134219839 /scr/molpro/sf_T0600002452.TMP.2
molpro.ex  2452       sassy   28u      REG    9,0 11579133544  134234368 /scr/molpro/sf_T0500002452.TMP.3
molpro.ex  2452       sassy   29u      REG    9,0           0  134234369 /scr/molpro/sf_T0800002452.TMP.4
molpro.ex  2452       sassy   30u      REG    9,0 76641095680  134234378 /scr/molpro/df_T0400002452.TMP (deleted)
molpro.ex  2453       sassy  cwd       DIR    9,0        4096  134219776 /scr/molpro

molpro.ex  2453       sassy   14u      REG    9,0 20852786632  134219808 /scr/molpro/df_T0100002453.TMP (deleted)
molpro.ex  2453       sassy   15u      REG    9,0    50397472  134219813 /scr/molpro/df_T0200002453.TMP (deleted)
molpro.ex  2453       sassy   16u      REG    9,0      192448  134219835 /scr/molpro/df_T0300002453.TMP (deleted)
molpro.ex  2453       sassy   17u      REG    9,0 11072962560  134219827 /scr/molpro/sf_T0400002452.TMP.0
molpro.ex  2453       sassy   18u      REG    9,0   515157024  134219838 /scr/molpro/sf_T0700002452.TMP.1
molpro.ex  2453       sassy   19u      REG    9,0  7755607200  134219839 /scr/molpro/sf_T0600002452.TMP.2
molpro.ex  2453       sassy   20u      REG    9,0 11579133544  134234368 /scr/molpro/sf_T0500002452.TMP.3
molpro.ex  2453       sassy   21u      REG    9,0           0  134234369 /scr/molpro/sf_T0800002452.TMP.4
molpro.ex  2453       sassy   22u      REG    9,0 76653191168  134234373 /scr/molpro/df_T0400002453.TMP (deleted)

molpro.ex  2457       sassy   14u      REG    9,0 20852786632  134219807 /scr/molpro/df_T0100002457.TMP (deleted)
molpro.ex  2457       sassy   15u      REG    9,0    50397472  134219814 /scr/molpro/df_T0200002457.TMP (deleted)
molpro.ex  2457       sassy   16u      REG    9,0      192448  134219821 /scr/molpro/df_T0300002457.TMP (deleted)
molpro.ex  2457       sassy   17u      REG    9,0 11072962560  134219827 /scr/molpro/sf_T0400002452.TMP.0
molpro.ex  2457       sassy   18u      REG    9,0   515157024  134219838 /scr/molpro/sf_T0700002452.TMP.1
molpro.ex  2457       sassy   19u      REG    9,0  7755607200  134219839 /scr/molpro/sf_T0600002452.TMP.2
molpro.ex  2457       sassy   20u      REG    9,0 11579133544  134234368 /scr/molpro/sf_T0500002452.TMP.3
molpro.ex  2457       sassy   21u      REG    9,0           0  134234369 /scr/molpro/sf_T0800002452.TMP.4
molpro.ex  2457       sassy   22u      REG    9,0 76676599808  134234376 /scr/molpro/df_T0400002457.TMP (deleted)