<div>Dear molpro users,</div>
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<div>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,</div>
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<div>1PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992</div>
<div><br> Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.52D-06</div>
<div> CCSD(T) terms to be evaluated (factor= 1.000)</div>
<div><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> ::: For full I/O caching in triples, increase memory by********* words to1755.8 Mword</div>
<div> 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 1.1)</div>
<div> Multipassing necessary in transformation. To avoid, increase memory by 128106603 words</div>
<div><br> Integral transformation finished. Total CPU:2901.60 sec, npass= 2 Memory used: 683.45 MW</div>
<div> Starting RMP2 calculation</div>
<div> ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME<br> 1 1.33546257 -1.16144736 -4335.92514133 -1.16144736 -0.00431235 0.43D-04 0.21D-02 1 1 3183.04<br>
2 1.34059958 -1.16610638 -4335.92980035 -0.00465902 -0.00001448 0.13D-05 0.10D-04 2 2 3261.67<br> 3 1.34089992 -1.16624621 -4335.92994017 -0.00013983 -0.00000007 0.30D-07 0.41D-07 3 3 3341.89<br>
4 1.34090974 -1.16624789 -4335.92994185 -0.00000168 0.00000000 0.55D-09 0.20D-09 4 4 3430.21<br> 5 1.34090996 -1.16624793 -4335.92994189 -0.00000004 0.00000000 0.62D-11 0.18D-11 5 5 3514.72</div>
<div> Norm of t1 vector: 0.04235068 S-energy: -0.00137917 T1 diagnostic: 0.00032679<br> Norm of t2 vector: 0.58233700 P-energy: -1.16486875<br> Alpha-Beta: -0.84631561<br>
Alpha-Alpha: -0.17609129<br> Beta-Beta: -0.14246185</div>
<div> 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</div>
<div> Starting UCCSD calculation<br> <br> ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME<br> 1 1.31348357 -1.11372131 -4335.87741527 -1.11372131 -0.03770484 0.15D-01 0.60D-02 1 1 6225.50<br>
2 1.34810127 -1.14418474 -4335.90787871 -0.03046344 -0.00519474 0.11D-02 0.19D-02 2 2 8871.00<br> 3 1.37157079 -1.14982704 -4335.91352101 -0.00564230 -0.00118521 0.88D-03 0.26D-03 3 3 11413.76<br>
4 1.38817432 -1.15396848 -4335.91766245 -0.00414144 -0.00031068 0.24D-03 0.75D-04 4 4 13988.41<br> 5 1.40190914 -1.15581273 -4335.91950669 -0.00184424 -0.00008174 0.75D-04 0.18D-04 5 5 16572.34<br>
6 1.40879522 -1.15635171 -4335.92004567 -0.00053898 -0.00002803 0.27D-04 0.61D-05 6 6 19124.55<br> 7 1.41293148 -1.15665580 -4335.92034976 -0.00030409 -0.00001046 0.11D-04 0.19D-05 6 1 21750.82<br>
8 1.41481085 -1.15669258 -4335.92038654 -0.00003678 -0.00000373 0.38D-05 0.67D-06 6 3 24290.46<br> 9 1.41627012 -1.15678864 -4335.92048261 -0.00009607 -0.00000101 0.96D-06 0.20D-06 6 2 26889.37<br>
10 1.41674986 -1.15681254 -4335.92050650 -0.00002389 -0.00000037 0.31D-06 0.10D-06 6 5 29475.05<br> 11 1.41709203 -1.15682888 -4335.92052284 -0.00001634 -0.00000015 0.94D-07 0.59D-07 6 4 32040.35<br>
12 1.41725234 -1.15683361 -4335.92052757 -0.00000473 -0.00000006 0.26D-07 0.30D-07 6 6 34610.82<br> 13 1.41731799 -1.15682847 -4335.92052243 0.00000514 -0.00000003 0.95D-08 0.15D-07 6 1 37184.58<br>
14 1.41733825 -1.15682649 -4335.92052045 0.00000198 -0.00000001 0.45D-08 0.54D-08 6 3 39758.31<br> 15 1.41733803 -1.15682275 -4335.92051671 0.00000374 0.00000000 0.25D-08 0.18D-08 6 2 42348.32<br>
16 1.41731431 -1.15682119 -4335.92051515 0.00000156 0.00000000 0.13D-08 0.51D-09 6 4 44911.04<br> 17 1.41730629 -1.15682024 -4335.92051420 0.00000095 0.00000000 0.69D-09 0.88D-10 6 5 47479.18<br>
18 1.41729851 -1.15682007 -4335.92051403 0.00000017 0.00000000 0.37D-09 0.41D-10 6 6 50043.26<br> 19 1.41729471 -1.15681998 -4335.92051394 0.00000009 0.00000000 0.23D-09 0.32D-10 6 5 52580.90<br>
20 1.41729089 -1.15681991 -4335.92051387 0.00000007 0.00000000 0.10D-09 0.26D-10 6 1 55151.19<br> 21 1.41729040 -1.15681976 -4335.92051372 0.00000015 0.00000000 0.37D-10 0.16D-10 6 3 57716.37</div>
<div> Norm of t1 vector: 0.25244862 S-energy: -0.00315163 T1 diagnostic: 0.02624590<br> D1 diagnostic: 0.07310115<br> Norm of t2 vector: 0.59460919 P-energy: -1.15366813<br>
Alpha-Beta: -0.87275562<br> Alpha-Alpha: -0.15779991<br> Beta-Beta: -0.12311260</div>
<div> Singles amplitudes (print threshold = 0.500E-01):</div>
<div> I SYM. A A T(IA) [Alpha-Alpha]</div>
<div> 15 1 7 -0.05822650<br> <br> I SYM. A A T(IA) [Beta-Beta]</div>
<div> 15 1 18 -0.05411281</div>
<div> Doubles amplitudes (print threshold = 0.500E-01):</div>
<div> I J SYM. A SYM. B A B T(IJ, AB) [Alpha-Beta]</div>
<div> 15 15 1 1 7 7 -0.05298773</div>
<div> Spin contamination <S**2-Sz**2-Sz> 0.03094270</div>
<div><font style="BACKGROUND-COLOR: #000099"><font style="BACKGROUND-COLOR: #ffffff"> <font color="#ff0000"><em><strong>ERROR WRITING 32768 WORDS AT OFFSET 2324742792. TO FILE 5 IMPLEMENTATION=sf FILE HANDLE= -2997 IERR= -2000<br>
? Error<br> ? I/O error<br> ? The problem occurs in writew</strong></em></font></font><br clear="all"></font></div>
<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>