ccsd(t) single point fials after magic iteration number 6
Ilja Khavrutskii
ikhavru at emory.edu
Mon Nov 18 16:58:51 GMT 2002
Dear Molpro Users,
I need help solving the following problem (possibly a bug):
I tried to run both direct and conventional ccsd(t) with lanl2dz basis
set under redhat 7.3 with atlas 4.3.1
and the calculation bumped into what follows:
>>>For CONVENTIONAL ccsd(t):
-----------------------------------------------------------------------------------------------------------------------
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 17 ( 17 )
Number of closed-shell orbitals: 38 ( 38 )
Number of external orbitals: 104 (104 )
Number of N-1 electron functions: 76
Number of N-2 electron functions: 2850
Number of singly external CSFs: 7904
Number of doubly external CSFs: 23148840
Total number of CSFs: 23156744
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL
(state 1.1)
Reference energy: -744.75502788
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY
CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.68860549 -1.43573368 -746.19076156 -1.43573368
-0.19454090 0.11D+00 0.52D-01 0 0 5289.70
2 1.84608906 -1.62679665 -746.38182454 -0.19106298
-0.08769034 0.24D-01 0.39D-01 0 0 10521.76
3 1.91136924 -1.52523544 -746.28026332 0.10156121
-0.07875322 0.44D-01 0.26D-01 1 1 15325.79
4 1.92336085 -1.59092201 -746.34594990 -0.06568657
-0.00462615 0.32D-02 0.10D-02 2 2 20014.34
5 2.00742586 -1.60141282 -746.35644070 -0.01049080
-0.00157900 0.11D-02 0.41D-03 3 3 24724.78
6 2.06793660 -1.60767471 -746.36270259 -0.00626189
-0.00036593 0.23D-03 0.11D-03 4 4 29477.95
Write error in iow_direct_write; fd=17, l=30833504, p=246668054; read
returns 174139215
ERROR WRITING ****** WORDS AT OFFSET 246668054. TO FILE14
IMPLEMENTATION=df FILE HANDLE= 17 IERR=******
? Error
? I/O error
? The problem occurs in writew
ERROR EXIT
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 231.18 700 600 500
960 900 950 1000 1100 1400 1410
GEOM BASINP VAR
ABASIS SYMINP ZMAT BASIS S T V
1420 1200 1210
1080 1600 129 1650 1300 1700
ECP H0 H01
AOSYM SMH P2S MOLCAS ERIS OPER
2 5 1.23 500 600 700
1000 2100
VAR BASINP GEOM
BASIS RHF
5 14 458.38 4000 4001 4002
4003 1380 35020 3600 3601 35000 35001
35010 35011 7005 8005
6 5 465.93 4000 4001 4002
7006 8006
7 8 493.31 4200 4201 4202
4203 4204 4205 4100 4101
8 6 1975.86 5400 5401 5402
5200 5201 5202
PROGRAMS * UCCSD(T) RHF-SCF INT RESTART
CPU TIMES * 34307.11 27.05 83.28 0.00
REAL TIME * 595 MIN,53.04 SEC CPU TIME * 573 MIN,37.48 SEC
I/O TIME * 0 MIN, 0.97 SEC
DISK USED * 5.60 GB
**********************************************************************************************************************************
>>>For DIRECT I got similar MESSAGE:
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 17 ( 17 )
Number of closed-shell orbitals: 38 ( 38 )
Number of external orbitals: 104 (104 )
Number of N-1 electron functions: 76
Number of N-2 electron functions: 2850
Number of singly external CSFs: 7904
Number of doubly external CSFs: 23148840
Total number of CSFs: 23156744
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL
(state 1.1)
Integral Threshold in transformation 1.0D-08 (AO) 1.0D-08
(SO) 1.0D-08 (Product)
Paging enabled
Number of operators formed in this pass: 741
Memory needed by dtraf: 3.77 MW
Disk space for bucket sort: 70.40 MW
Direct transformation finished. Time: 169.59 sec (Integrals: 0.00
sec, Transformation: 165.72 sec, Sort: 3.87 sec)
Reference energy: -744.75502834
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY
CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.68859845 -1.43573111 -746.19075945 -1.43573111
-0.19455559 0.11D+00 0.52D-01 0 0 4684.57
2 1.84608258 -1.62680791 -746.38183625 -0.19107680
-0.08770119 0.24D-01 0.39D-01 0 0 8865.43
3 1.91134327 -1.52522895 -746.28025729 0.10157896
-0.07876566 0.44D-01 0.26D-01 1 1 12719.37
4 1.92333331 -1.59092435 -746.34595269 -0.06569540
-0.00462562 0.32D-02 0.10D-02 2 2 16974.52
5 2.00737177 -1.60141071 -746.35643905 -0.01048636
-0.00157907 0.11D-02 0.41D-03 3 3 21197.37
6 2.06787888 -1.60767234 -746.36270068 -0.00626163
-0.00036591 0.23D-03 0.11D-03 4 4 25448.18
Write error in iow_direct_write; fd=17, l=30833504, p=246668054; read
returns 174139215
ERROR WRITING ****** WORDS AT OFFSET 246668054. TO FILE14
IMPLEMENTATION=df FILE HANDLE= 17 IERR=******
? Error
? I/O error
? The problem occurs in writew
ERROR EXIT
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.99 700 600 500
960 900 950 1000 1100 1400 1410
GEOM BASINP VAR
ABASIS SYMINP ZMAT BASIS S T V
1420 1200 1210
1080 1600 129 1650 1700
ECP H0 H01
AOSYM SMH P2S MOLCAS OPER
2 5 1.23 500 600 700
1000 2100
VAR BASINP GEOM
BASIS RHF
5 14 608.50 4000 4001 4002
4003 35020 3600 3601 35000 35001 35010
35011 7005 8005 7005(1)
6 5 1092.18 4000 4001 4002
7006 8006
7 8 493.31 4200 4201 4202
4203 4204 4205 4100 4101
8 6 1975.86 5400 5401 5402
5200 5201 5202
PROGRAMS * UCCSD(T) RHF-SCF INT RESTART
CPU TIMES * 29662.31 111.82 1.18 0.00
REAL TIME * 527 MIN,15.29 SEC CPU TIME * 496 MIN,15.37 SEC
I/O TIME * 0 MIN, 8.77 SEC
DISK USED * 7.00 GB
**********************************************************************************************************************************
>>> So I thought may be this is due to disk space.
>>>But when I run this on a machine with huge disks I get the same
error and
>>>DISK USED * 7.00 GB even though the smallest scratch
directory is 15GB.
>>>ANY HELP IS APPRECIATED
Ilja
Below is the output from machine with big disk:
1PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors:
C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Integral-direct implementation by R. Lindh, M.
Schuetz, and H.-J. Werner, 1997
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 17 ( 17 )
Number of closed-shell orbitals: 38 ( 38 )
Number of external orbitals: 104 (104 )
Number of N-1 electron functions: 76
Number of N-2 electron functions: 2850
Number of singly external CSFs: 7904
Number of doubly external CSFs: 23148840
Total number of CSFs: 23156744
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL
(state 1.1)
Integral Threshold in transformation 1.0D-08 (AO) 1.0D-08
(SO) 1.0D-08 (Product)
Paging enabled
Number of operators formed in this pass: 741
Memory needed by dtraf: 3.77 MW
Disk space for bucket sort: 70.40 MW
Direct transformation finished. Time: 156.65 sec (Integrals: 0.00
sec, Transformation: 153.26 sec, Sort: 3.39 sec)
Reference energy: -744.75502834
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY
CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.68859844 -1.43573107 -746.19075941 -1.43573107
-0.19455559 0.11D+00 0.52D-01 0 0 3856.22
2 1.84608247 -1.62680790 -746.38183624 -0.19107683
-0.08770115 0.24D-01 0.39D-01 0 0 7615.32
3 1.91134306 -1.52522891 -746.28025725 0.10157899
-0.07876565 0.44D-01 0.26D-01 1 1 11378.07
4 1.92333308 -1.59092431 -746.34595265 -0.06569539
-0.00462562 0.32D-02 0.10D-02 2 2 15147.71
5 2.00737199 -1.60141071 -746.35643905 -0.01048640
-0.00157906 0.11D-02 0.41D-03 3 3 18887.56
6 2.06787913 -1.60767233 -746.36270067 -0.00626162
-0.00036591 0.23D-03 0.11D-03 4 4 22663.44
Write error in iow_direct_write; fd=17, l=30833504, p=246668054; read
returns 174139215
ERROR WRITING ****** WORDS AT OFFSET 246668054. TO FILE14
IMPLEMENTATION=df FILE HANDLE= 17 IERR=******
? Error
? I/O error
? The problem occurs in writew
ERROR EXIT
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.99 700 600 500
960 900 950 1000 1100 1400 1410
GEOM BASINP VAR
ABASIS SYMINP ZMAT BASIS S T V
1420 1200 1210
1080 1600 129 1650 1700
ECP H0 H01
AOSYM SMH P2S MOLCAS OPER
2 5 1.23 500 600 700
1000 2100
VAR BASINP GEOM
BASIS RHF
5 14 608.50 4000 4001 4002
4003 35020 3600 3601 35000 35001 35010
35011 7005 8005 7005(1)
6 5 1092.18 4000 4001 4002
7006 8006
7 8 493.31 4200 4201 4202
4203 4204 4205 4100 4101
8 6 1975.86 5400 5401 5402
5200 5201 5202
PROGRAMS * UCCSD(T) INT RESTART
CPU TIMES * 26405.66 1.15 0.00
REAL TIME * 671 MIN,23.39 SEC CPU TIME * 440 MIN, 6.85 SEC
I/O TIME * 0 MIN, 8.28 SEC
DISK USED * 7.00 GB
**********************************************************************************************************************************
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