[molpro-user] Help with SLAPAF Program
Alexander Mitrushchenkov
Alexander.Mitrushchenkov at univ-mlv.fr
Mon Feb 4 10:10:59 GMT 2008
Dear Angelo,
The bug was hopefully fixed and corresponding patch (slapaf) deposited, the
starting patchlevel being 147. You can install it by issuing 'make
patch;make; make install' in the main molpro directory. In case you have
installed binaries without sources, you'll need to wait until binaries on the
web site are updated, if this is urgent please let us know.
Please let us also know of any further problems.
Best wishes,
Sasha
On Thursday 31 January 2008 10:29, you wrote:
> Dear Sasha:
>
> Here is the same input with a different form of the constraint command.
>
> I have pasted the output below.
>
> THERE IS A SYNTAX ERROR.
>
> I think this module is very, very buggy.
>
> Regards,
>
> Angelo
>
> *** bicyclobutane - ground state
> memory,128,m
>
> FILE,2,./wfu/test_constraint.wfu,new
>
> geomtyp=xyz
> geometry={
> ANGSTROM
> 10
> Bicyclobutane
> C1, -0.8464354380 -0.1961899345 0.2856934463
> C2, 0.8464354380 0.1961899345 0.2856934463
> C3, 0.1359364305 1.4453100675 -0.2977645687
> C4, -0.1359364305 -1.4453100675 -0.2977645687
> H1, -1.3189804253 -0.2580074160 1.2491001668
> H2, 1.3189804253 0.2580074160 1.2491001668
> H3, 0.1708354934 1.5903287379 -1.3664594314
> H4, -0.1708354934 -1.5903287379 -1.3664594314
> H5, 0.1455613584 2.3655897131 0.2610880557
> H6, -0.1455613584 -2.3655897131 0.2610880557
> }
>
> basis=sto-3g
>
> rcc=1.50;
>
> hf
>
> {optg,3N,method=slrf
> constraint,1.500,angstrom,bond,atoms=[C2,C3];
> }
>
> put,molden,test_constraint.molden;
> ---
> ~
>
>
>
>
> /usr/local/lib/molpro-mpp-Linux-i686-i4-2006.1/molprop_2006_1_i4_p4_tcgmsg.
>exe, len=78
> -master, len=7
> KanotixBox, len=10
> 45701, len=5
> 1, len=1
> 1, len=1
> 0, len=1
> 0, len=1
> KanotixBox cluster:0 nodes:1 master=0
>
> MPP nodes nproc
> KanotixBox 1
> ga_uses_ma=false, calling ma_init with nominal heap.
> GA-space will be limited to 8.0 MW (determined by -G option)
>
> Primary working directories: /home/rossi/Desktop/molpro
> Secondary working directories: /home/rossi/Desktop/molpro
>
> CPU=P4 3200.244:3200.244 MHz
>
> MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0
> MB/sec
> default implementation of scratch files=df
>
> ***,bicyclobutane - ground state
> memory,128,m
>
> FILE,2,./wfu/test_constraint.wfu,new
>
> geomtyp=xyz
> geometry={
> ANGSTROM
> 10
> Bicyclobutane
> C1, -0.8464354380 -0.1961899345 0.2856934463
> C2, 0.8464354380 0.1961899345 0.2856934463
> C3, 0.1359364305 1.4453100675 -0.2977645687
> C4, -0.1359364305 -1.4453100675 -0.2977645687
> H1, -1.3189804253 -0.2580074160 1.2491001668
> H2, 1.3189804253 0.2580074160 1.2491001668
> H3, 0.1708354934 1.5903287379 -1.3664594314
> H4, -0.1708354934 -1.5903287379 -1.3664594314
> H5, 0.1455613584 2.3655897131 0.2610880557
> H6, -0.1455613584 -2.3655897131 0.2610880557
> }
>
> basis=sto-3g
>
> rcc=1.50;
>
> hf
>
> {optg,3N,method=slrf
> constraint,1.500,angstrom,bond,atoms=[C2,C3];
> }
>
> put,molden,test_constraint.molden;
> ---
>
> Variables initialized (517), CPU time= 0.00 sec
> Commands initialized (293), CPU time= 0.01 sec, 434 directives.
> Default parameters read. Elapsed time= 0.04 sec
> Checking input...
> Passed
> 1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University College Cardiff Consultants
> Limited, 2004
>
> Version 2006.1 linked 9 Nov 2006
> 15:41:00
>
>
> ***************************************************************************
>******************************************************* LABEL *
> bicyclobutane - ground state
> Linux-2.6.18-kanotix-1/KanotixBox(i686) 32 bit mpp version
> (ifort9.1/mkl_ia32) DATE: 31-Jan-08 TIME: 04:25:02
> ***************************************************************************
>*******************************************************
>
> Patch level: 41
> ***************************************************************************
>*******************************************************
>
> Variable memory set to 128000000 words, buffer space 230000 words
>
>
>
> Permanent file 2 ./wfu/test_constraint.wfu assigned.
> Implementation=df
>
>
>
> ***************************************************************************
>******************************************************* DATASETS * FILE
> NREC LENGTH (MB) RECORD NAMES
> 2 1 0.03 500
> VAR
>
> PROGRAMS * TOTAL FILE
> CPU TIMES * 0.11 0.00
> REAL TIME * 0.15 SEC
> DISK USED * 0.03 MB
> ***************************************************************************
>******************************************************* SETTING GEOMTYP
> = XYZ
> SETTING BASIS = STO-3G
> SETTING RCC = 1.50000000
>
>
> Recomputing integrals since basis changed
>
>
> Using spherical harmonics
>
> Library entry C S STO-3G selected for orbital group 1
> Library entry C P STO-3G selected for orbital group 1
> Library entry H S STO-3G 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 C2
>
>
>
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 C1 6.00 -1.599531045 -0.370745218 0.539882330
> 2 C2 6.00 1.599531045 0.370745218 0.539882330
> 3 C3 6.00 0.256882606 2.731239996 -0.562693444
> 4 C4 6.00 -0.256882606 -2.731239996 -0.562693444
> 5 H1 1.00 -2.492511588 -0.487563319 2.360457048
> 6 H2 1.00 2.492511588 0.487563319 2.360457048
> 7 H3 1.00 0.322832272 3.005285546 -2.582233900
> 8 H4 1.00 -0.322832272 -3.005285546 -2.582233900
> 9 H5 1.00 0.275071082 4.470316359 0.493384884
> 10 H6 1.00 -0.275071082 -4.470316359 0.493384884
>
> Bond lengths in Bohr (Angstrom)
>
> 1-2 3.283870631 1-3 3.779451977 1-4 2.930923705 1-5 2.031145741 2-3
> 2.930923705
> (1.737749627) (2.000000000) (1.550978143)
> (1.074836115) (1.550978143)
>
> 2-4 3.779451977 2-6 2.031145741 3-7 2.039115979 3-9 2.034703628 4-8
> 2.039115979
> (2.000000000) (1.074836115) (1.079053784)
> (1.076718868) (1.079053784)
>
> 4-10 2.034703628
> (1.076718868)
>
> Bond angles
>
> 1-2-3 74.66782528 1-2-4 48.40782073 1-2-6 116.18532362
> 1-3-2 56.92435399
>
> 1-3-7 114.52678540 1-3-9 123.67455744 1-4-2 56.92435399
> 1-4-8 117.77481164
>
> 1- 4-10 119.27567076 2- 1- 3 48.40782073 2- 1- 4 74.66782528
> 2- 1- 5 116.18532362
>
> 2- 3- 7 117.77481164 2- 3- 9 119.27567076 2- 4- 8 114.52678540
> 2- 4-10 123.67455744
>
> 3-1-4 109.04171327 3-1-5 121.64374940 3-2-4 109.04171327
> 3-2-6 119.48970487
>
> 4- 1- 5 119.48970487 4- 2- 6 121.64374940 7- 3- 9 113.50901557
> 8- 4-10 113.50901557
>
> NUCLEAR CHARGE: 30
> NUMBER OF PRIMITIVE AOS: 78
> NUMBER OF SYMMETRY AOS: 78
> NUMBER OF CONTRACTIONS: 26 ( 13A + 13B )
> NUMBER OF CORE ORBITALS: 4 ( 2A + 2B )
> NUMBER OF VALENCE ORBITALS: 22 ( 11A + 11B )
>
>
> NUCLEAR REPULSION ENERGY 103.17927897
>
>
> Eigenvalues of metric
>
> 1 0.253E+00 0.298E+00 0.347E+00 0.404E+00 0.701E+00 0.919E+00
> 0.987E+00 0.105E+01
> 2 0.246E+00 0.279E+00 0.350E+00 0.371E+00 0.548E+00 0.761E+00
> 0.969E+00 0.986E+00
>
>
> Contracted 2-electron integrals neglected if value below 1.0D-11
> AO integral compression algorithm 1 Integral accuracy 1.0D-11
>
> 0.262 MB (compressed) written to integral file (100.0%)
>
> Node minimum: 0.262 MB, node maximum: 0.262 MB
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 33215. BUFFER LENGTH:
> 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 33215 RECORD
> LENGTH: 524288
>
> Memory used in sort: 0.59 MW
>
> SORT1 READ 46288. AND WROTE 32500. INTEGRALS IN 1 RECORDS. CPU
> TIME: 0.00 SEC, REAL TIME: 0.02 SEC
> SORT2 READ 32500. AND WROTE 33215. INTEGRALS IN 1 RECORDS. CPU
> TIME: 0.02 SEC, REAL TIME: 0.02 SEC
>
> Node minimum: 33215. Node maximum: 33215. integrals
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
> 0.000000
>
>
> ***************************************************************************
>******************************************************* DATASETS * FILE
> NREC LENGTH (MB) RECORD NAMES
> 1 19 1.37 500 610 700
> 900 950 970 1000 1100 1400 1410
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS S T V
> 1200 1210 1080
> 1600 129 960 1650 1300 1700
> H0 H01 AOSYM
> SMH P2S ABASIS MOLCAS ERIS OPER
>
> 2 4 0.80 500 610 700 1000
> VAR BASINP GEOM BASIS
>
> PROGRAMS * TOTAL INT FILE
> CPU TIMES * 0.28 0.17 0.00
> REAL TIME * 0.76 SEC
> DISK USED * 6.66 MB
> ***************************************************************************
>*******************************************************
>
> 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 15+ 15-
> 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: 8 8
>
> Molecular orbital dump at record 2100.2
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN.
> DIPOLE MOMENTS DIIS
> 1 0.000D+00 0.000D+00 -152.74370925 308.370429
> 0.000000 0.000000 0.103603 0
> 2 0.000D+00 0.225D-01 -152.76578849 309.945909
> 0.000000 0.000000 0.191884 1
> 3 0.255D-01 0.460D-02 -152.76758971 309.902048
> 0.000000 0.000000 0.130491 2
> 4 0.834D-02 0.225D-02 -152.76797043 309.885606
> 0.000000 0.000000 0.140094 3
> 5 0.263D-02 0.622D-03 -152.76806599 309.893566
> 0.000000 0.000000 0.135439 4
> 6 0.174D-02 0.287D-03 -152.76809062 309.892856
> 0.000000 0.000000 0.133394 5
> 7 0.112D-02 0.721D-04 -152.76809252 309.894127
> 0.000000 0.000000 0.132554 6
> 8 0.355D-03 0.171D-04 -152.76809262 309.894187
> 0.000000 0.000000 0.132398 7
> 9 0.890D-04 0.242D-05 -152.76809262 309.894182
> 0.000000 0.000000 0.132403 7
> 10 0.919D-05 0.669D-06 -152.76809262 309.894174
> 0.000000 0.000000 0.132404 7
> 11 0.213D-05 0.193D-06 -152.76809262 309.894174
> 0.000000 0.000000 0.132405 6
> 12 0.591D-06 0.273D-07 -152.76809262 309.894173
> 0.000000 0.000000 0.132405 0
>
> Final occupancy: 8 7
>
> !RHF STATE 1.1 ENERGY -152.768092622390
> Nuclear energy 103.17927897
> One-electron energy -410.89445825
> Two-electron energy 154.94708666
> Virial quotient -1.00787829
> !RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000
> 0.13240542 Dipole moment /Debye 0.00000000 0.00000000
> 0.33651897
>
>
> ***************************************************************************
>******************************************************* DATASETS * FILE
> NREC LENGTH (MB) RECORD NAMES
> 1 19 1.37 500 610 700
> 900 950 970 1000 1100 1400 1410
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS S T V
> 1200 1210 1080
> 1600 129 960 1650 1300 1700
> H0 H01 AOSYM
> SMH P2S ABASIS MOLCAS ERIS OPER
>
> 2 5 0.82 500 610 700
> 1000 2100
> VAR BASINP GEOM BASIS
> RHF
>
> PROGRAMS * TOTAL HF INT FILE
> CPU TIMES * 0.29 0.00 0.17 0.00
> REAL TIME * 0.80 SEC
> DISK USED * 6.76 MB
> ***************************************************************************
>*******************************************************
>
>
> PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J.
> Werner
>
>
>
> ********** USER DEFINED INT/FIX/CONSTRAINTS ****************
>
> List of primitive internal coordinates
>
> N Name Type Natoms Atom list
>
> 1 Bo0001 Bond 2 C2 C3
>
> List of user defined internal/fixed coordinates and constraints
>
> ------------------------------------------------------------------
> N Name Type Pname Coeff Value Unit
> ------------------------------------------------------------------
> 1 Cns001 Con Bo0001 0.707 1.50000 Angstrom
> ------------------------------------------------------------------
>
>
> ******************************************************************
>
>
>
> *** Long output written to logfile
> /home/rossi/Desktop/molpro/test_constraint.log ***
>
>
> Geometry optimization using default procedure for command HF-SCF
>
> Geometry written to block 1 of record 700
>
> SLAPAF optimizer by R. Lindh entered
> Syntax error in:
> C1(XY
>
> GA ERROR fehler on processor 0
> tmp =
> /home/rossi/pdir//usr/local/lib/molpro-mpp-Linux-i686-i4-2006.1/molprop_200
>6_1_i4_p4_tcgmsg.exe.p Creating: host=KanotixBox, user=rossi,
>
> file=/usr/local/lib/molpro-mpp-Linux-i686-i4-2006.1/molprop_2006_1_i4_p4_tc
>gmsg.exe, port=45701
--
-----------------------------------------
Dr. Alexander Mitrushchenkov, IGR
Université Paris-Est
Laboratoire de Chimie Théorique, EA2180
5 bd Descartes, Champs-sur-Marne,
77454 Marne la Vallée Cedex 2 France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: Alexander.Mitrushchenkov at univ-mlv.fr
-----------------------------------------
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