[molpro-user] {SPAM}? Writew error
Andy May
MayAJ1 at cardiff.ac.uk
Wed Sep 2 10:19:13 BST 2009
Shenggang.
The only time I have seen such errors have been in relation to disk
space. Just to check, does Molpro actually use the file system which is
2TB in size (you can see the location of the scratch directories at the
top of the output). Sometimes, especially on lustre file systems, PBS is
configured to set TMPDIR to a local, but small, tmp directory and one
must manually specify the lustre if desired.
Please could you post the input file and I will try to run locally.
Best wishes,
Andy
Shenggang Li wrote:
> Dear Jorg,
>
> Thanks for the reply. Like I said we have large local storage (2TB per
> node), and there is only one job running on a node at a time. The queue
> also takes care of creating and deleting the scratch directory, so it
> shouldn't have anything left over from previous jobs. Scratch disk
> usage is fairly low, less than 100GB for these failing jobs.
>
> Shenggang.
>
> On Wed, Aug 26, 2009 at 12:16 PM, Jörg Saßmannshausen
> <jorg.sassmannshausen at strath.ac.uk
> <mailto:jorg.sassmannshausen at strath.ac.uk>> wrote:
>
> Dear Shenggang Li,
>
> could it be that your disc is simply full? At least I get this error
> when my
> scratch is up to the brim (i.e. full).
>
> I could be wrong, of course, as I am new to MolPro.
>
> All the best
>
> Jörg
>
> On Dienstag 25 August 2009 Shenggang Li wrote:
> > Dear molpro users,
> >
> > Recently we have been having problems running large Molpro jobs on our
> > Opteron clusters. We tried both 2008.1 (patch level 46) and
> 2009.1 (patch
> > level 1) built with different compilers and libraries (Intel
> version 9.1 or
> > 11.1, PGI version 9.0, MKL or ACML, TCGMSG or MPICH with GA), they
> ended up
> > with the following error message (highlighted in red below) when
> doing the
> > triplets. The thing is that all of these errors seem to occur
> only for
> > open-shell systems. Our system has 32GB physical memory and 2TB
> scratch
> > space per node. The shmmax was set to about 8GB. We greatly
> appreciate it
> > if anyone can help us with this problem. Thanks,
> >
> > 1PROGRAM * CCSD (Unrestricted open-shell coupled cluster)
> Authors: C.
> > Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
> >
> > Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.52D-06
> > CCSD(T) terms to be evaluated (factor= 1.000)
> >
> > Number of core orbitals: 22 ( 22 )
> > Number of closed-shell orbitals: 15 ( 15 )
> > Number of active orbitals: 2 ( 2 )
> > Number of external orbitals: 402 ( 402 )
> >
> > ::: For full I/O caching in triples, increase memory by*********
> words
> > ::: to1755.8 Mword
> >
> > Number of N-1 electron functions: 32
> > Number of N-2 electron functions: 496
> > Number of singly external CSFs: 12928
> > Number of doubly external CSFs: 61238926
> > Total number of CSFs: 61251854
> >
> > Molecular orbitals read from record 2100.2
> Type=RHF/CANONICAL (state
> > 1.1) Multipassing necessary in transformation. To avoid, increase
> memory by
> > 128106603 words
> >
> > Integral transformation finished. Total CPU:2901.60 sec, npass=
> 2 Memory
> > used: 683.45 MW Starting RMP2 calculation
> > ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE
> > DEN1 VAR(S) VAR(P) DIIS TIME 1 1.33546257
> -1.16144736
> > -4335.92514133 -1.16144736 -0.00431235 0.43D-04 0.21D-02 1 1
> > 3183.04 2 1.34059958 -1.16610638 -4335.92980035 -0.00465902
> > -0.00001448 0.13D-05 0.10D-04 2 2 3261.67 3 1.34089992
> > -1.16624621 -4335.92994017 -0.00013983 -0.00000007 0.30D-07
> > 0.41D-07 3 3 3341.89 4 1.34090974 -1.16624789
> -4335.92994185
> > -0.00000168 0.00000000 0.55D-09 0.20D-09 4 4 3430.21 5
> > 1.34090996 -1.16624793 -4335.92994189 -0.00000004 0.00000000
> > 0.62D-11 0.18D-11 5 5 3514.72 Norm of t1 vector: 0.04235068
> > S-energy: -0.00137917 T1 diagnostic: 0.00032679 Norm of
> t2 vector:
> > 0.58233700 P-energy: -1.16486875
> > Alpha-Beta: -0.84631561
> > Alpha-Alpha: -0.17609129
> > Beta-Beta: -0.14246185
> > Spin contamination <S**2-Sz**2-Sz> 0.00222417
> > Reference energy -4334.763693963800
> > RHF-RMP2 correlation energy -1.166247926020
> > !RHF-RMP2 energy -4335.929941889820
> > Starting UCCSD calculation
> >
> > ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE
> > DEN1 VAR(S) VAR(P) DIIS TIME 1 1.31348357
> -1.11372131
> > -4335.87741527 -1.11372131 -0.03770484 0.15D-01 0.60D-02 1 1
> > 6225.50 2 1.34810127 -1.14418474 -4335.90787871 -0.03046344
> > -0.00519474 0.11D-02 0.19D-02 2 2 8871.00 3 1.37157079
> > -1.14982704 -4335.91352101 -0.00564230 -0.00118521 0.88D-03
> > 0.26D-03 3 3 11413.76 4 1.38817432 -1.15396848
> -4335.91766245
> > -0.00414144 -0.00031068 0.24D-03 0.75D-04 4 4 13988.41 5
> > 1.40190914 -1.15581273 -4335.91950669 -0.00184424 -0.00008174
> > 0.75D-04 0.18D-04 5 5 16572.34 6 1.40879522 -1.15635171
> > -4335.92004567 -0.00053898 -0.00002803 0.27D-04 0.61D-05 6 6
> > 19124.55 7 1.41293148 -1.15665580 -4335.92034976
> -0.00030409
> > -0.00001046 0.11D-04 0.19D-05 6 1 21750.82 8 1.41481085
> > -1.15669258 -4335.92038654 -0.00003678 -0.00000373 0.38D-05
> > 0.67D-06 6 3 24290.46 9 1.41627012 -1.15678864
> -4335.92048261
> > -0.00009607 -0.00000101 0.96D-06 0.20D-06 6 2 26889.37 10
> > 1.41674986 -1.15681254 -4335.92050650 -0.00002389 -0.00000037
> > 0.31D-06 0.10D-06 6 5 29475.05 11 1.41709203 -1.15682888
> > -4335.92052284 -0.00001634 -0.00000015 0.94D-07 0.59D-07 6 4
> > 32040.35 12 1.41725234 -1.15683361 -4335.92052757
> -0.00000473
> > -0.00000006 0.26D-07 0.30D-07 6 6 34610.82 13 1.41731799
> > -1.15682847 -4335.92052243 0.00000514 -0.00000003 0.95D-08
> > 0.15D-07 6 1 37184.58 14 1.41733825 -1.15682649
> -4335.92052045
> > 0.00000198 -0.00000001 0.45D-08 0.54D-08 6 3 39758.31 15
> > 1.41733803 -1.15682275 -4335.92051671 0.00000374 0.00000000
> > 0.25D-08 0.18D-08 6 2 42348.32 16 1.41731431 -1.15682119
> > -4335.92051515 0.00000156 0.00000000 0.13D-08 0.51D-09 6 4
> > 44911.04 17 1.41730629 -1.15682024 -4335.92051420
> 0.00000095
> > 0.00000000 0.69D-09 0.88D-10 6 5 47479.18 18 1.41729851
> > -1.15682007 -4335.92051403 0.00000017 0.00000000 0.37D-09
> > 0.41D-10 6 6 50043.26 19 1.41729471 -1.15681998
> -4335.92051394
> > 0.00000009 0.00000000 0.23D-09 0.32D-10 6 5 52580.90 20
> > 1.41729089 -1.15681991 -4335.92051387 0.00000007 0.00000000
> > 0.10D-09 0.26D-10 6 1 55151.19 21 1.41729040 -1.15681976
> > -4335.92051372 0.00000015 0.00000000 0.37D-10 0.16D-10 6 3
> > 57716.37 Norm of t1 vector: 0.25244862 S-energy:
> -0.00315163
> > T1 diagnostic: 0.02624590 D1 diagnostic: 0.07310115 Norm of
> t2 vector:
> > 0.59460919 P-energy: -1.15366813
> > Alpha-Beta: -0.87275562
> > Alpha-Alpha: -0.15779991
> > Beta-Beta: -0.12311260
> > Singles amplitudes (print threshold = 0.500E-01):
> > I SYM. A A T(IA) [Alpha-Alpha]
> > 15 1 7 -0.05822650
> >
> > I SYM. A A T(IA) [Beta-Beta]
> > 15 1 18 -0.05411281
> > Doubles amplitudes (print threshold = 0.500E-01):
> > I J SYM. A SYM. B A B
> T(IJ, AB)
> > [Alpha-Beta] 15 15 1 1 7 7
> > -0.05298773 Spin contamination <S**2-Sz**2-Sz> 0.03094270
> > ERROR WRITING 32768 WORDS AT OFFSET 2324742792. TO FILE 5
> > IMPLEMENTATION=sf FILE HANDLE= -2997 IERR= -2000 ? Error
> > ? I/O error
> > ? The problem occurs in writew
> >
> > --
> > Shenggang Li
> >
> > Ours is essentially a tragic age, so we refuse to take it
> tragically. -- D.
> > H. Lawrence
>
>
>
> --
> *************************************************************
> Jörg Saßmannshausen
> Research Fellow
> University of Strathclyde
> Department of Pure and Applied Chemistry
> 295 Cathedral St.
> Glasgow
> G1 1XL
>
> email: jorg.sassmannshausen at strath.ac.uk
> <mailto:jorg.sassmannshausen at strath.ac.uk>
> web: http://sassy.formativ.net <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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>
>
>
>
> --
> Shenggang Li
>
> Ours is essentially a tragic age, so we refuse to take it tragically. --
> D. H. Lawrence
>
>
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