[molpro-user] Problems with restarting geometry optimizations
Christof Woell
woell at pc.ruhr-uni-bochum.de
Thu Jan 20 12:14:34 GMT 2005
Dear all,
when trying to save information after an optimization cycle (save, 710.1),
I get the error message:
GEOMETRY RECORD 710 NOT FOUND
I would appreciate any help on this subject.
The full file (based on a molpro-example) is provided below.
Thank you very much in advance,
Christof Wöll
--------------------------------
Primary working directories: /scratch/woellczh
Secondary working directories: /scratch/woellczh
blaslib=default
mxmblk= 64 mxmbln= 64 ncache= 16384 mindgm= 16 mindgv= 4 mindgc=
16 mindgl= 16 mindgr= 16 noblas=0 nroll=4 minvec=7
default implementation of scratch files=df
***,
Including file
/net/hp316/share/hp9000s700/molpro.2002.6/molpro2002_6/usr/local/lib/molpro-HP-UX-i8-2002.6/molproi.rc
***,HF dimer mp2/CP optimization with fixed monomers
file 1,hftest9.int,new
file 2,hftest9.wf,new
basis=avdz
maxit=20
!max number of iterations
text,OPTIMIZED VALUES OF GEOMETRY VARIABLES
RFF= 5.01431160
R1= 1.75768738
R2 = 1.75298524
THETA1 = 7.03780227
THETA2 = 111.25930975
geometry={x;noorient
!noorient must be specified since gradients are added
f1
f2 f1 rff
h1 f1 1.75768738 f2 theta1
h2 f2 1.75298524 f1 theta2 h1 180.}
do
iter=1,maxit
!optimization loop
text, DIMER CALCULATION
hf;
!scf for dimer
mp2;
!mp2 for dimer
edimer=energy
!save mp2 energy in variable
forces;
!compute mp2 gradient for dimer
opt
!find next geometry
METHOD,DIIS,ENER,5
save,710.1
show,optconv
!show convergence parameter
if(optconv.lt.0.0003)
goto,lab: !test for convergence
enddo
!end of optimzation loop
lab:
text, results
show,r1,r2,rff,theta1,theta2
!print,hessian
---;
Variables initialized (303), CPU time= 0.01 sec
Default parameters read. Elapsed time= 0.25 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham,
1997
Version 2002.6 linked 5 Feb 2004 13:47:07
**********************************************************************************************************************************
LABEL * HF DIMER MP2/CP OPTIMIZATION WITH FIXED
MONOMERS
HP-UX-B.11.11/hp316(9000/800) 64 bit
version DATE: 20-Jan-05
TIME: 13:09:58
**********************************************************************************************************************************
Installed patches: cidps_orthp configure_xeon darwin_conf dft_orbital_hi
enest_dummy fujitsu-ssl2
fujitsu_conf ga_conflict2 ia64root_check lapack_init
merge_orbdom mkl60
modelopt molden_orbital_normalization mpputil
mxm_fujitsu nec_parse opteron2
patcher_printf posinp pseudo_libmol2
readop_multipole_nps sun_forte8
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
Permanent file 1 hftest9.int assigned. Implementation=df
Permanent file 2 hftest9.wf assigned. Implementation=df
SETTING BASIS = AVDZ
SETTING MAXIT = 20.00000000
*** OPTIMIZED VALUES OF GEOMETRY VARIABLES
SETTING RFF = 5.01431160
SETTING R1 = 1.75768738
SETTING R2 = 1.75298524
SETTING THETA1 = 7.03780227
SETTING THETA2 = 111.25930975
DO ITER = 1.00000000
DO ITER = 1.00000000
*** DIMER CALCULATION
Using spherical harmonics
Library entry F S aug-cc-pVDZ selected for orbital group 1
Library entry F P aug-cc-pVDZ selected for orbital group 1
Library entry F D aug-cc-pVDZ selected for orbital group 1
Library entry H S aug-cc-pVDZ selected for orbital group 2
Library entry H P aug-cc-pVDZ selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian
basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 F1 9.00 0.000000000 0.000000000 0.000000000
2 F2 9.00 0.000000000 0.000000000 5.014311600
3 H1 1.00 0.000000000 0.215359193 1.744444136
4 H2 1.00 0.000000000 -1.633692782 5.649925592
Bond lengths in Bohr (Angstrom)
1--3 1.757687380 2--4 1.752985240
(0.930128172) (0.927639907)
NUCLEAR CHARGE: 20
NUMBER OF PRIMITIVE AOS: 96
NUMBER OF SYMMETRY AOS: 92
NUMBER OF CONTRACTIONS: 64 ( 46A' + 18A" )
NUMBER OF CORE ORBITALS: 2 ( 2A' + 0A" )
NUMBER OF VALENCE ORBITALS: 10 ( 8A' + 2A" )
NUCLEAR REPULSION ENERGY 30.91635807
Eigenvalues of metric
1 0.165E-02 0.182E-02 0.907E-02 0.957E-02 0.139E-01 0.282E-01
0.346E-01 0.450E-01
2 0.879E-01 0.142E+00 0.152E+00 0.157E+00 0.295E+00 0.306E+00
0.465E+00 0.481E+00
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
5.505 MB (compressed) written to integral file ( 47.6%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1154080. BUFFER
LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1154080 RECORD LENGTH:
524288
Memory used in sort: 1.71 MW
SORT1 READ 1491051. AND WROTE 966049. INTEGRALS IN 3 RECORDS.
CPU TIME: 0.16 SEC, REAL TIME: 0.70 SEC
SORT2 READ 966049. AND WROTE 1154080. INTEGRALS IN 21 RECORDS.
CPU TIME: 0.33 SEC, REAL TIME: 0.95 SEC
FILE SIZES: FILE 1: 8.6 MBYTE, FILE 4: 12.6
MBYTE, TOTAL: 21.2 MBYTE
OPERATOR DM FOR
CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 7.39 500 600 700 960
900 950 970 1000 1100 1400
VAR BASINP GEOM ABASIS
SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080
1600 129 1650 1300 1700
V H0 H01 AOSYM
SMH P2S MOLCAS ERIS OPER
2 4 0.69 500 600 700 1000
VAR BASINP GEOM BASIS
PROGRAMS * TOTAL INT
CPU TIMES * 1.97 1.72
REAL TIME * 5.01 SEC
DISK USED * 22.14 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 10+ 10-
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 9 2
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN.
DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -200.02703937 224.751329
0.000000 -0.873983 1.602345 0
2 0.000D+00 0.134D-01 -200.06225009 219.625418
0.000000 -0.620374 1.226447 1
3 0.248D-01 0.723D-02 -200.07142536 221.803702
0.000000 -0.654228 1.272893 2
4 0.710D-02 0.851D-03 -200.07168015 221.609870
0.000000 -0.648306 1.252816 3
5 0.133D-02 0.239D-03 -200.07170811 221.634301
0.000000 -0.645115 1.246368 4
6 0.453D-03 0.564D-04 -200.07171021 221.636113
0.000000 -0.644787 1.244521 5
7 0.144D-03 0.210D-04 -200.07171035 221.634693
0.000000 -0.644487 1.244319 6
8 0.308D-04 0.435D-05 -200.07171036 221.634786
0.000000 -0.644453 1.244202 7
9 0.907D-05 0.418D-06 -200.07171036 221.634789
0.000000 -0.644450 1.244194 6
10 0.782D-06 0.804D-07 -200.07171036 221.634792
0.000000 -0.644450 1.244194 0
Final occupancy: 8 2
!RHF STATE 1.1 ENERGY -200.07171036
Nuclear energy 30.91635807
One-electron energy -341.80546430
Two-electron energy 110.81739587
Virial quotient -1.00100744
!RHF STATE 1.1 DIPOLE
MOMENTS: 0.00000000 -0.64444955 1.24419408
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 7.39 500 600 700 960
900 950 970 1000 1100 1400
VAR BASINP GEOM ABASIS
SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080
1600 129 1650 1300 1700
V H0 H01 AOSYM
SMH P2S MOLCAS ERIS OPER
2 5 0.76 500 600 700 1000
2100
VAR BASINP GEOM BASIS
RHF
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 3.11 1.14 1.72
REAL TIME * 6.63 SEC
DISK USED * 22.14 MB
**********************************************************************************************************************************
1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991,
M. Deegan, P.J. Knowles, 1992, U. Schumann, 2001
Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08
Number of core orbitals: 2 ( 2 0 )
Number of closed-shell orbitals: 8 ( 6 2 )
Number of external orbitals: 54 ( 38 16 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state
1.1)
Number of N-1 electron functions: 8
Number of N-2 electron functions: 36
Number of singly external CSFs: 260
Number of doubly external CSFs: 48808
Total number of CSFs: 49069
Length of J-op integral file: 0.00 MB
Length of K-op integral file: 0.18 MB
Integral transformation finished. Total CPU: 0.16 sec,
npass= 1 Memory used: 0.18 MW
Memory needed for MP2: 0.01 MW
Norm of t2 vector: 0.09672313 P-energy: -0.44711958
Reference energy -200.071710363747
Correlation energy -0.447119580766
!MP2 ENERGY -200.518829944513
KEXT needed 1 integral passes. Memory used: 0.25 MW CPU
time: 0.37 sec
Starting Coupled-perturbed Hartree-Fock, convergence threshold= 1.0D-06
ITER MIC DIIS VAR VARC CPU
1 0 1 0.37D-01 0.30D-03 0.1
2 6 2 0.15D-03 0.15D-03 0.2
3 2 3 0.13D-04 0.26D-06 0.3
4 2 4 0.23D-06 0.19D-07 0.4
CPHF convergence reached in 4 macroiterations and 10
microiterations. Accuracy: 2.2853D-07
Dipole moment expectation
values: 0.00000000 -0.63395831 1.22939189
Orbital relaxation
contribution: -0.00000000 0.02620947 -0.03617335
!MP2 dipole
moments: 0.00000000 -0.60673410 1.19178683
CPU-time for density and lagrangian: 0.15 sec
CPU-time for coupled-perturbed hartree-fock: 0.40 sec
MP2 Gradient info saved on record 5200.1
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 8.93 500 600 700 960
900 950 970 1000 1100 1400
VAR BASINP GEOM ABASIS
SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080
1600 129 1650 1300 1700 1380
V H0 H01 AOSYM
SMH P2S MOLCAS ERIS OPER JKOP
5200
MP2
2 5 0.76 500 600 700 1000
2100
VAR BASINP GEOM BASIS
RHF
PROGRAMS * TOTAL MP2 HF-SCF INT
CPU TIMES * 4.48 1.36 1.14 1.72
REAL TIME * 10.53 SEC
DISK USED * 22.14 MB
**********************************************************************************************************************************
SETTING EDIMER = -200.51882994 AU
1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh
MP2 Gradient info restored from record 5200.1
Number of core orbitals: 2 ( 2 0 )
Number of closed-shell orbitals: 8 ( 6 2 )
Number of external orbitals: 54 ( 38 16 )
Threshold for contributions to the gradient: .100E-08
Integral thresholds in T2TRAN: 1.0D-09 (PROD)
Available memory for Transformation: 5831952 words
Memory needed for incore algorithm: 168408 words
Minimum memory needed: 72920 words
Memory used for transformation: 0.17 MW
Available memory for gradients: 7.66 MW
CPU for transformation: 0.43 sec
CPU for integrals and gradient: 3.57 sec
Total CPU: 4.00 sec
Prescreening statistics:
========================
Total number of shell quadruplets: 1.54D+03
Number of shell quadruplets processed: 1.54D+03 (100.00%)
MP2 GRADIENT FOR STATE 1.1
Atom dE/dx dE/dy dE/dz
1 0.000000000 -0.000035840 0.003571226
2 0.000000000 -0.000688250 -0.002965008
3 0.000000000 0.000295925 -0.000814434
4 0.000000000 0.000428166 0.000208216
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 8.93 500 600 700 960
900 950 970 1000 1100 1400
VAR BASINP GEOM ABASIS
SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080
1600 129 1650 1300 1700 1380
V H0 H01 AOSYM
SMH P2S MOLCAS ERIS OPER JKOP
5200
MP2
2 5 0.76 500 600 700 1000
2100
VAR BASINP GEOM BASIS
RHF
PROGRAMS * TOTAL FORCES MP2 HF-SCF INT
CPU TIMES * 8.87 4.39 1.36 1.14 1.72
REAL TIME * 17.35 SEC
DISK USED * 22.14 MB
**********************************************************************************************************************************
*** Long output written to logfile
/net/hp400/disc2/home/woellczh/hfdimer_cpcopt2M.log ***
GEOMETRY RECORD 710 NOT FOUND
CURRENT STACK: MAIN
-------------------------------
Prof. Dr. Christof Wöll
Physikalische Chemie I, Ruhr-Universitaet Bochum, 44780 Bochum
Tel : ++49(0)234-322-5529 E-Mail: woell at pc.ruhr-uni-bochum.de
Fax : ++49(0)234-3214-182 WWW: http://www.pc.ruhr-uni-bochum.de
-------------------------------
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