[molpro-user] {SPAM}? Writew error
Shenggang Li
shenggangli at gmail.com
Tue Aug 25 23:42:56 BST 2009
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
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