No bug, I believe; just a full disk. Peter -- Prof. Peter J. Knowles Email [EMAIL PROTECTED] 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" <[EMAIL PROTECTED]> To: <[EMAIL PROTECTED]> 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 > **************************************************************************** ****************************************************** > >
