[molpro-user] Re: I am stumped about what is wrong in this input deck
Seth Olsen
s.olsen1 at uq.edu.au
Thu Sep 14 07:31:39 BST 2006
Hi Molpro-Users,
I am sheepishly embarrased to admit this, but a careful analysis of the
offending output deck will reveal that I tried to run it with
Molpro2002. Please disregard my tinny voice. I apologize for posting this.
Cheers,
Seth
Seth Olsen wrote:
>
> Hi Molpro-Users,
>
> I have tried to run the attached configuration-interaction singles job
> about 50 times with no success. I have never seen the error at the
> end of this file and I dont' know what it means:
> ?ILLEGAL COMMAND HF-SCF000 FOR PROGRAM
>
> ? Error
> ? NOT IN COMMAND MODE
> ? The problem occurs in driver
>
> ERROR EXIT
> CURRENT STACK: MAIN
>
> I have attached the output, which echoes the input file. It would
> take too long to go over all the things I've changed without
> substantially changing the outcome (if I take the curly brackets off
> the hf command block for example, it does the HF but then comes back
> with ILLEGAL COMMAND CIS FOR DRIVER; if I then take the curly brackets
> of the CIS block it tells me that CIS is an illegal command full stop).
> Could somebody please help me in my quest to wrap my brain around the
> new molpro input paradigm?
>
> Cheers,
>
> Seth
>
> ------------------------------------------------------------------------
>
>
> MPP nodes nproc
> ac1 8
> ga_uses_ma=false, calling ma_init with nominal heap. Any -G option will be ignored.
>
> Primary working directories: /jobfs/m03/62655.ac-pbs
> Secondary working directories: /jobfs/m03/62655.ac-pbs
> Working directories for file 2: /short/m03/Melanins/Synthetics/mme
>
> blaslib=default
>
> MPP tuning parameters: Latency= 1000 Microseconds, Broadcast speed= 20 MB/sec
> default implementation of scratch files=sf
>
> Including file /opt/molpro/molpro2002.6/lib/molproi.rc
> ! S1 frequencies of GFP anion on S1 with CAS(2/2)-PT2
> ! geometry determined with ignoreshift
> memory,200,m
> gexpec
> gprint,basis,civector,orbitals,angles=-1,distance=-1
> file,1,mme1-cis10-dzp.int
> file,2,mme1-cis10-dzp.wfn
> punch,mme1-cis10-dzp.pun
>
> geometry={nosym,noorient,angstrom
> n
> c 1 cn2
> c 2 cc3 1 ccn3
> c 3 cc4 2 ccc4 1 dih4
> c 4 cc5 3 ccc5 2 dih5
> c 3 cc6 2 ccc6 1 dih6
> c 6 cc7 3 ccc7 2 dih7
> c 7 cc8 6 ccc8 3 dih8
> c 8 cc9 7 ccc9 6 dih9
> o 7 oc10 8 occ10 9 dih10
> o 8 oc11 7 occ11 6 dih11
> c 11 co12 8 coc12 7 dih12
> c 1 cn13 2 cnc13 9 dih13
> h 10 ho14 7 hoc14 8 dih14
> h 12 hc15 11 hco15 8 dih15
> h 12 hc16 11 hco16 8 dih16
> h 12 hc17 11 hco17 8 dih17
> h 13 hc18 1 hcn18 2 dih18
> h 13 hc19 1 hcn19 2 dih19
> h 13 hc20 1 hcn20 2 dih20
> h 5 hc21 4 hcc21 3 dih21
> h 4 hc22 3 hcc22 2 dih22
> h 6 hc23 7 hcc23 8 dih23
> h 9 hc24 8 hcc24 7 dih24
> }
>
> cn2 = 1.382185
> cc3 = 1.426371
> ccn3 = 107.921
> cc4 = 1.434186
> ccc4 = 106.879
> dih4 = -0.007
> cc5 = 1.389924
> ccc5 = 106.749
> dih5 = 0.001
> cc6 = 1.417961
> ccc6 = 119.108
> dih6 = 179.993
> cc7 = 1.389942
> ccc7 = 118.589
> dih7 = 0.003
> cc8 = 1.431129
> ccc8 = 121.225
> dih8 = 0.000
> cc9 = 1.396470
> ccc9 = 121.734
> dih9 = -0.001
> oc10 = 1.377671
> occ10 = 119.023
> dih10 = 180.000
> oc11 = 1.384891
> occ11 = 112.645
> dih11 = 179.997
> co12 = 1.427872
> coc12 = 116.555
> dih12 = 179.976
> cn13 = 1.450236
> cnc13 = 124.956
> dih13 = -0.052
> ho14 = 0.977094
> hoc14 = 106.709
> dih14 = 0.001
> hc15 = 1.094218
> hco15 = 105.560
> dih15 = -179.987
> hc16 = 1.099567
> hco16 = 110.843
> dih16 = 61.228
> hc17 = 1.099568
> hco17 = 110.842
> dih17 = -61.200
> hc18 = 1.095072
> hcn18 = 108.761
> dih18 = 179.894
> hc19 = 1.099266
> hcn19 = 110.643
> dih19 = 60.459
> hc20 = 1.099286
> hcn20 = 110.656
> dih20 = -60.654
> hc21 = 1.086709
> hcc21 = 130.155
> dih21 = 179.998
> hc22 = 1.085840
> hcc22 = 127.538
> dih22 = 179.993
> hc23 = 1.090654
> hcc23 = 119.124
> dih23 = -179.999
> hc24 = 1.088897
> hcc24 = 121.981
> dih24 = 179.994
>
> basis
> default=dzp
> c=dzp
> n=dzp
> o=dzp
> h=dzp
> end
>
> {hf
> wf,94,1,0
> print,10
> save,2101.2}
> {cis,-10,trans=1}
>
> put,molden,mme1-cis10-dzp.molden
>
> pop;density,2101.2,state=1.1
> pop;density,2101.2,state=2.1
> pop;density,2101.2,state=3.1
> pop;density,2101.2,state=4.1
> pop;density,2101.2,state=5.1
> pop;density,2101.2,state=6.1
> pop;density,2101.2,state=7.1
> pop;density,2101.2,state=8.1
> pop;density,2101.2,state=9.1
> pop;density,2101.2,state=10.1
>
> cube,mme1-cis10-dzp-s0.cube;density,2101.2,state=1.1
> cube,mme1-cis10-dzp-s1.cube;density,2101.2,state=2.1
> cube,mme1-cis10-dzp-s2.cube;density,2101.2,state=3.1
> cube,mme1-cis10-dzp-s3.cube;density,2101.2,state=4.1
> cube,mme1-cis10-dzp-s4.cube;density,2101.2,state=5.1
> cube,mme1-cis10-dzp-s5.cube;density,2101.2,state=6.1
> cube,mme1-cis10-dzp-s6.cube;density,2101.2,state=7.1
> cube,mme1-cis10-dzp-s7.cube;density,2101.2,state=8.1
> cube,mme1-cis10-dzp-s8.cube;density,2101.2,state=9.1
> cube,mme1-cis10-dzp-s9.cube;density,2101.2,state=10.1
>
> {matrop
> load,orbitals,orb,2101.2
> write,orbitals,mme1-cis10-dzp.orb}
>
> put,xyz,mme1-cis10-dzp.xyz
>
> Variables initialized (306), CPU time= 0.01 sec
> Default parameters read. Elapsed time= 0.06 sec
> Checking input...
> Passed
> 1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University College Cardiff Consultants Limited, 2004
>
> Version 2002.6 linked 17 May 2005 12:07:47
>
>
> **********************************************************************************************************************************
> LABEL *
> Linux-2.6.5-7.199-sn2/ac1(ia64) 64 bit mpp version DATE: 14-Sep-06 TIME: 16:15:36
> **********************************************************************************************************************************
>
> Installed patches: absoft_opt1 absoft_quad acml altix_reshape amd64_ifc_i8_blas4a ampr
> blas_mkl_ia32 bug594 cardiff_doc cardiff_driver cidps_orthp ciexit
> cioccsym citation compress config_pathscale configure_xeon corlsi
> darwin_conf defbas_update dft_orbital_hi displace4 doc_module1 doc_module2
> dplace enest_dummy erel_variables fujitsu-ssl2 fujitsu_conf ga_conflict2
> hpux1131 ia64_efc81 ia64_static ia64root_check ifc_bug lapack_init
> lapi_configure largefiles lsint merge_orbdom mkl60 mkl61
> modelopt molden_orbital_normalization mpputil mxm_fujitsu mxmsu natorb
> nec_parse opteron2 opteron6 opteron_conf opteron_parse2 orbdom_format
> parse_i686_i4_compat parse_ia64 parse_x86_64_i4 patcher_printf pathf90 pbs_nodelist
> pname_intsize posinp project_dav prop_qm pseudo_libmol2 readop_multipole_nps
> riblcc_inout rpm_key scfocc scfocc2 sse2 sun_forte8
> sx_updates uncompress updui_trap_overflow wrapper_makefile
> **********************************************************************************************************************************
>
>
> Variable memory set to 200000000 words, buffer space 230000 words
>
>
> Permanent file 1 mme1-cis10-dzp.int assigned. Implementation=df
> Permanent file 2 mme1-cis10-dzp.wfn assigned. Implementation=df
>
>
> PUNCHFILE MME1-CIS10-DZP.PUN OPENED
> SETTING CN2 = 1.38218500
> SETTING CC3 = 1.42637100
> SETTING CCN3 = 107.92100000
> SETTING CC4 = 1.43418600
> SETTING CCC4 = 106.87900000
> SETTING DIH4 = -0.00700000
> SETTING CC5 = 1.38992400
> SETTING CCC5 = 106.74900000
> SETTING DIH5 = 0.00100000
> SETTING CC6 = 1.41796100
> SETTING CCC6 = 119.10800000
> SETTING DIH6 = 179.99300000
> SETTING CC7 = 1.38994200
> SETTING CCC7 = 118.58900000
> SETTING DIH7 = 0.00300000
> SETTING CC8 = 1.43112900
> SETTING CCC8 = 121.22500000
> SETTING DIH8 = 0.00000000
> SETTING CC9 = 1.39647000
> SETTING CCC9 = 121.73400000
> SETTING DIH9 = -0.00100000
> SETTING OC10 = 1.37767100
> SETTING OCC10 = 119.02300000
> SETTING DIH10 = 180.00000000
> SETTING OC11 = 1.38489100
> SETTING OCC11 = 112.64500000
> SETTING DIH11 = 179.99700000
> SETTING CO12 = 1.42787200
> SETTING COC12 = 116.55500000
> SETTING DIH12 = 179.97600000
> SETTING CN13 = 1.45023600
> SETTING CNC13 = 124.95600000
> SETTING DIH13 = -0.05200000
> SETTING HO14 = 0.97709400
> SETTING HOC14 = 106.70900000
> SETTING DIH14 = 0.00100000
> SETTING HC15 = 1.09421800
> SETTING HCO15 = 105.56000000
> SETTING DIH15 = -179.98700000
> SETTING HC16 = 1.09956700
> SETTING HCO16 = 110.84300000
> SETTING DIH16 = 61.22800000
> SETTING HC17 = 1.09956800
> SETTING HCO17 = 110.84200000
> SETTING DIH17 = -61.20000000
> SETTING HC18 = 1.09507200
> SETTING HCN18 = 108.76100000
> SETTING DIH18 = 179.89400000
> SETTING HC19 = 1.09926600
> SETTING HCN19 = 110.64300000
> SETTING DIH19 = 60.45900000
> SETTING HC20 = 1.09928600
> SETTING HCN20 = 110.65600000
> SETTING DIH20 = -60.65400000
> SETTING HC21 = 1.08670900
> SETTING HCC21 = 130.15500000
> SETTING DIH21 = 179.99800000
> SETTING HC22 = 1.08584000
> SETTING HCC22 = 127.53800000
> SETTING DIH22 = 179.99300000
> SETTING HC23 = 1.09065400
> SETTING HCC23 = 119.12400000
> SETTING DIH23 = -179.99900000
> SETTING HC24 = 1.08889700
> SETTING HCC24 = 121.98100000
> SETTING DIH24 = 179.99400000
> SETTING BASIS = DZP
>
> ?ILLEGAL COMMAND HF-SCF000 FOR PROGRAM
>
> ? Error
> ? NOT IN COMMAND MODE
> ? The problem occurs in driver
>
> ERROR EXIT
> CURRENT STACK: MAIN
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 2 0.54 500 700
> VAR GEOM
>
> 2 2 0.54 500 700
> VAR GEOM
>
> PROGRAMS * TOTAL
> CPU TIMES * 0.27
> REAL TIME * 0.39 SEC
> DISK USED * 0.26 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
> GA ERROR termxy
>
> GA ERROR 0:0:termxy:: 0
> 1:1:termxy:: 0
> 5:5:termxy:: 0
> 6:6:termxy:: 0
> 7:7:termxy:: 0
> 3:3:termxy:: 0
> 2:2:termxy:: 0
> 4:4:termxy:: 0
>
More information about the Molpro-user
mailing list