CPMCSCF,GRAD ? BUG?
Ronen Shai
sronen at post.tau.ac.il
Thu Apr 18 11:47:51 BST 2002
I have encountered the following exit error while trying to compute
CPMCSCF,GRAD for state 3.1 of a state-averages MSCSCF:
SOLVING CP-MCSCF EQUATIONS FOR STATE 3.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10E-06
CONVERGENCE REACHED IN 43 ITERATIONS ( 0 RESTARTS, 43 EXPANSION VECTORS), ACCURACY= 0.93E-07
rdabsf: Error in reading from file T1600001912.TMP (unit 16), 4096 words at word offset 204800
ERROR EXIT
Is there anything to do about this? Is this a bug?
Thanks,
S. Ronen
***,clnh3-
gprint,orbitals
geometry={ CL
N,Cl, rcl
H1, N, r1, Cl, a1
H2, N, r2, H1, a2, Cl , d1
H3, N, r2, H1, a2, Cl , -d1}
rcl=3.4022 ANG, r1=1.354 ANG, r2=1.0223 ANG,
a1=7.8474, a2=103.9663 , d1=-54.6460
BASIS=AVDZ
HF;
multi;
occ,14,3;core,5,1;closed,5,1;
wf,27,1,1;
!ITERATIONS;UNCOUPLE,1,TO,3;END;
STATE,3
CPMCSCF,GRAD,3.1
optg
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2000.1 linked 13 Jan 2000 13:32:21
**********************************************************************************************************************************
LABEL * CLNH3-
Linux-2.2.18-RAID/i24(i686) 32 bit Version DATE: 18-Apr-02 TIME: 11:44:46
**********************************************************************************************************************************
Modules: direct doc local
**********************************************************************************************************************************
...
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 16 36.82 500 600 700 900 950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0
1210 1080 1600 1650 1300 1700
H01 AOSYM SMH MOLCAS ERIS OPER
PROGRAMS * INT
CPU TIMES * 8.93
REAL TIME * 0 MIN, 9.85 SEC CPU TIME * 0 MIN, 9.00 SEC I/O TIME * 1 MIN,33.89 SEC
DISK USED * 64.62 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 14+ 13-
CONVERGENCE THRESHOLDS: 3.16E-06 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 11 3
Molecular orbital dump at record 2100.2
...
Final alpha occupancy: 11 3
Final beta occupancy: 10 3
!RHF STATE 1.1 ENERGY -515.60601648
Nuclear energy 38.58065116
One-electron energy -787.44443349
Two-electron energy 233.25776586
Virial quotient -1.00074706
!RHF STATE 1.1 DIPOLE MOMENTS: -0.55593119 0.00000000 -0.61439279
PROGRAMS * HF-SCF INT
CPU TIMES * 7.32 8.93
REAL TIME * 0 MIN,19.13 SEC CPU TIME * 0 MIN,16.33 SEC I/O TIME * 9 MIN, 1.80 SEC
DISK USED * 64.62 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of core orbitals: 6 ( 5 1 )
Number of active orbitals: 11 ( 9 2 )
Number of external orbitals: 60 ( 37 23 )
State symmetry 1
Number of electrons: 15 Spin symmetry=Doublet Space symmetry=1
Number of states: 3
Number of CSFs: 14856 ( 27162 determinants, 54450 intermediate states)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.33333 0.33333 0.33333
Number of orbital rotations 379 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 379 Active/Virtual)
Total number of variables = 81865
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 145 12 0 -515.54528835 -515.65401360 -0.10872525 0.19480447 0.00023327 0.32785372 0.16E+01 83.99
2 89 11 0 -515.64962651 -515.65345890 -0.00383239 0.04517953 0.00006154 0.00065765 0.27E+00 163.52
3 56 7 0 -515.65346970 -515.65346990 -0.00000020 0.00044807 0.00000626 0.00004434 0.18E-02 216.64
4 33 4 0 -515.65346990 -515.65346990 0.00000000 0.00000640 0.00000116 0.00001033 0.29E-04 250.02
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.12E-05
SOLVING CP-MCSCF EQUATIONS FOR STATE 3.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10E-06
CONVERGENCE REACHED IN 43 ITERATIONS ( 0 RESTARTS, 43 EXPANSION VECTORS), ACCURACY= 0.93E-07
rdabsf: Error in reading from file T1600001912.TMP (unit 16), 4096 words at word offset 204800
ERROR EXIT
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 17 36.82 500 600 700 900 950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0
1210 1080 1600 1650 1300 1700 1380
H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 6 0.53 500 600 700 1000 2100 2140
VAR BASINP GEOM BASIS RHF MCSCF
4 1 27.80 3000
5 2 0.82 4005 4105
6 2 1.65 4006 4106
7 1 0.00 5000
8 6 43.65 4100 4201 4301 4501 9000 8000
PROGRAMS * MULTI HF-SCF INT
CPU TIMES * 1433.59 7.32 8.93
REAL TIME * 24 MIN,28.25 SEC CPU TIME * 24 MIN, 9.91 SEC I/O TIME * 40 MIN,51.09 SEC
DISK USED * 70.82 MB
**********************************************************************************************************************************
Command exited with non-zero status 2
1449.93user 18.28system 24:28.36elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+0outputs (31568major+14408minor)pagefaults 0swaps
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