[molpro-user] {SPAM}? Writew error
Jörg Saßmannshausen
jorg.sassmannshausen at strath.ac.uk
Wed Aug 26 18:16:51 BST 2009
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
web: http://sassy.formativ.net
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