<div>Dear Jorg,</div>
<div> </div>
<div>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.</div>
<div> </div>
<div>Shenggang.<br><br></div>
<div class="gmail_quote">On Wed, Aug 26, 2009 at 12:16 PM, Jörg Saßmannshausen <span dir="ltr"><<a href="mailto:jorg.sassmannshausen@strath.ac.uk">jorg.sassmannshausen@strath.ac.uk</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">Dear Shenggang Li,<br><br>could it be that your disc is simply full? At least I get this error when my<br>
scratch is up to the brim (i.e. full).<br><br>I could be wrong, of course, as I am new to MolPro.<br><br>All the best<br><br>Jörg<br>
<div>
<div></div>
<div class="h5"><br>On Dienstag 25 August 2009 Shenggang Li wrote:<br>> Dear molpro users,<br>><br>> Recently we have been having problems running large Molpro jobs on our<br>> Opteron clusters. We tried both 2008.1 (patch level 46) and 2009.1 (patch<br>
> level 1) built with different compilers and libraries (Intel version 9.1 or<br>> 11.1, PGI version 9.0, MKL or ACML, TCGMSG or MPICH with GA), they ended up<br>> with the following error message (highlighted in red below) when doing the<br>
> triplets. The thing is that all of these errors seem to occur only for<br>> open-shell systems. Our system has 32GB physical memory and 2TB scratch<br>> space per node. The shmmax was set to about 8GB. We greatly appreciate it<br>
> if anyone can help us with this problem. Thanks,<br>><br>> 1PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C.<br>> Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992<br>><br>
> Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.52D-06<br>> CCSD(T) terms to be evaluated (factor= 1.000)<br>><br>> Number of core orbitals: 22 ( 22 )<br>> Number of closed-shell orbitals: 15 ( 15 )<br>
> Number of active orbitals: 2 ( 2 )<br>> Number of external orbitals: 402 ( 402 )<br>><br>> ::: For full I/O caching in triples, increase memory by********* words<br>> ::: to1755.8 Mword<br>
><br>> Number of N-1 electron functions: 32<br>> Number of N-2 electron functions: 496<br>> Number of singly external CSFs: 12928<br>> Number of doubly external CSFs: 61238926<br>
> Total number of CSFs: 61251854<br>><br>> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state<br>> 1.1) Multipassing necessary in transformation. To avoid, increase memory by<br>
> 128106603 words<br>><br>> Integral transformation finished. Total CPU:2901.60 sec, npass= 2 Memory<br>> used: 683.45 MW Starting RMP2 calculation<br>> ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE<br>
> DEN1 VAR(S) VAR(P) DIIS TIME 1 1.33546257 -1.16144736<br>> -4335.92514133 -1.16144736 -0.00431235 0.43D-04 0.21D-02 1 1<br>> 3183.04 2 1.34059958 -1.16610638 -4335.92980035 -0.00465902<br>
> -0.00001448 0.13D-05 0.10D-04 2 2 3261.67 3 1.34089992<br>> -1.16624621 -4335.92994017 -0.00013983 -0.00000007 0.30D-07<br>> 0.41D-07 3 3 3341.89 4 1.34090974 -1.16624789 -4335.92994185<br>
> -0.00000168 0.00000000 0.55D-09 0.20D-09 4 4 3430.21 5<br>> 1.34090996 -1.16624793 -4335.92994189 -0.00000004 0.00000000<br>> 0.62D-11 0.18D-11 5 5 3514.72 Norm of t1 vector: 0.04235068<br>
> S-energy: -0.00137917 T1 diagnostic: 0.00032679 Norm of t2 vector:<br>> 0.58233700 P-energy: -1.16486875<br>> Alpha-Beta: -0.84631561<br>> Alpha-Alpha: -0.17609129<br>
> Beta-Beta: -0.14246185<br>> Spin contamination <S**2-Sz**2-Sz> 0.00222417<br>> Reference energy -4334.763693963800<br>> RHF-RMP2 correlation energy -1.166247926020<br>
> !RHF-RMP2 energy -4335.929941889820<br>> Starting UCCSD calculation<br>><br>> ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE<br>> DEN1 VAR(S) VAR(P) DIIS TIME 1 1.31348357 -1.11372131<br>
> -4335.87741527 -1.11372131 -0.03770484 0.15D-01 0.60D-02 1 1<br>> 6225.50 2 1.34810127 -1.14418474 -4335.90787871 -0.03046344<br>> -0.00519474 0.11D-02 0.19D-02 2 2 8871.00 3 1.37157079<br>
> -1.14982704 -4335.91352101 -0.00564230 -0.00118521 0.88D-03<br>> 0.26D-03 3 3 11413.76 4 1.38817432 -1.15396848 -4335.91766245<br>> -0.00414144 -0.00031068 0.24D-03 0.75D-04 4 4 13988.41 5<br>
> 1.40190914 -1.15581273 -4335.91950669 -0.00184424 -0.00008174<br>> 0.75D-04 0.18D-04 5 5 16572.34 6 1.40879522 -1.15635171<br>> -4335.92004567 -0.00053898 -0.00002803 0.27D-04 0.61D-05 6 6<br>
> 19124.55 7 1.41293148 -1.15665580 -4335.92034976 -0.00030409<br>> -0.00001046 0.11D-04 0.19D-05 6 1 21750.82 8 1.41481085<br>> -1.15669258 -4335.92038654 -0.00003678 -0.00000373 0.38D-05<br>
> 0.67D-06 6 3 24290.46 9 1.41627012 -1.15678864 -4335.92048261<br>> -0.00009607 -0.00000101 0.96D-06 0.20D-06 6 2 26889.37 10<br>> 1.41674986 -1.15681254 -4335.92050650 -0.00002389 -0.00000037<br>
> 0.31D-06 0.10D-06 6 5 29475.05 11 1.41709203 -1.15682888<br>> -4335.92052284 -0.00001634 -0.00000015 0.94D-07 0.59D-07 6 4<br>> 32040.35 12 1.41725234 -1.15683361 -4335.92052757 -0.00000473<br>
> -0.00000006 0.26D-07 0.30D-07 6 6 34610.82 13 1.41731799<br>> -1.15682847 -4335.92052243 0.00000514 -0.00000003 0.95D-08<br>> 0.15D-07 6 1 37184.58 14 1.41733825 -1.15682649 -4335.92052045<br>
> 0.00000198 -0.00000001 0.45D-08 0.54D-08 6 3 39758.31 15<br>> 1.41733803 -1.15682275 -4335.92051671 0.00000374 0.00000000<br>> 0.25D-08 0.18D-08 6 2 42348.32 16 1.41731431 -1.15682119<br>
> -4335.92051515 0.00000156 0.00000000 0.13D-08 0.51D-09 6 4<br>> 44911.04 17 1.41730629 -1.15682024 -4335.92051420 0.00000095<br>> 0.00000000 0.69D-09 0.88D-10 6 5 47479.18 18 1.41729851<br>
> -1.15682007 -4335.92051403 0.00000017 0.00000000 0.37D-09<br>> 0.41D-10 6 6 50043.26 19 1.41729471 -1.15681998 -4335.92051394<br>> 0.00000009 0.00000000 0.23D-09 0.32D-10 6 5 52580.90 20<br>
> 1.41729089 -1.15681991 -4335.92051387 0.00000007 0.00000000<br>> 0.10D-09 0.26D-10 6 1 55151.19 21 1.41729040 -1.15681976<br>> -4335.92051372 0.00000015 0.00000000 0.37D-10 0.16D-10 6 3<br>
> 57716.37 Norm of t1 vector: 0.25244862 S-energy: -0.00315163<br>> T1 diagnostic: 0.02624590 D1 diagnostic: 0.07310115 Norm of t2 vector:<br>> 0.59460919 P-energy: -1.15366813<br>> Alpha-Beta: -0.87275562<br>
> Alpha-Alpha: -0.15779991<br>> Beta-Beta: -0.12311260<br>> Singles amplitudes (print threshold = 0.500E-01):<br>> I SYM. A A T(IA) [Alpha-Alpha]<br>
> 15 1 7 -0.05822650<br>><br>> I SYM. A A T(IA) [Beta-Beta]<br>> 15 1 18 -0.05411281<br>> Doubles amplitudes (print threshold = 0.500E-01):<br>
> I J SYM. A SYM. B A B T(IJ, AB)<br>> [Alpha-Beta] 15 15 1 1 7 7<br>> -0.05298773 Spin contamination <S**2-Sz**2-Sz> 0.03094270<br>
> ERROR WRITING 32768 WORDS AT OFFSET 2324742792. TO FILE 5<br>> IMPLEMENTATION=sf FILE HANDLE= -2997 IERR= -2000 ? Error<br>> ? I/O error<br>> ? The problem occurs in writew<br>><br>> --<br>
> Shenggang Li<br>><br>> Ours is essentially a tragic age, so we refuse to take it tragically. -- D.<br>> H. Lawrence<br><br><br><br></div></div>--<br>*************************************************************<br>
Jörg Saßmannshausen<br>Research Fellow<br>University of Strathclyde<br>Department of Pure and Applied Chemistry<br>295 Cathedral St.<br>Glasgow<br>G1 1XL<br><br>email: <a href="mailto:jorg.sassmannshausen@strath.ac.uk">jorg.sassmannshausen@strath.ac.uk</a><br>
web: <a href="http://sassy.formativ.net/" target="_blank">http://sassy.formativ.net</a><br><br>Please avoid sending me Word or PowerPoint attachments.<br>See <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>
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</blockquote></div><br><br clear="all">
<div></div><br>-- <br>Shenggang Li<br><br>Ours is essentially a tragic age, so we refuse to take it tragically. -- D. H. Lawrence<br>