ccsd(t) single point fials after magic iteration number 6
Peter Knowles
P.J.Knowles at bham.ac.uk
Mon Nov 18 22:18:23 GMT 2002
No bug, I believe; just a full disk.
Peter
--
Prof. Peter J. Knowles
Email P.J.Knowles at bham.ac.uk Phone +44-121-414-7472 Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT,
UK
WWW http://www.tc.bham.ac.uk/~peterk/
----- Original Message -----
From: "Ilja Khavrutskii" <ikhavru at emory.edu>
To: <molpro-user at molpro.net>
Sent: Monday, November 18, 2002 4:58 PM
Subject: ccsd(t) single point fials after magic iteration number 6
> 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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