[molpro-user] SAPT problem
Andreas Hesselmann
andreas.hesselmann at chemie.uni-erlangen.de
Thu Mar 4 13:42:42 GMT 2010
Dear Ayorinde,
the problem is indeed not related to SAPT but
for some reason Molpro doesn't properly read the
basis input. I'd also suggest that you
a) use the new user version 2009.1 to see if it runs then
b) if not, test whether the job runs in serial mode
so that one can confine what the actual
problem is.
Best wishes,
Andreas
On Wednesday 03 March 2010 20:36, you wrote:
> Dear Andreas,
> The full output is as follows:
>
> Primary working directories : /tmp/r0879
> Secondary working directories : /tmp/r0879
> Wavefunction directory : /home/jsu/r0879/wfu/
> Main file repository : /tmp/r0879/
>
> cpu : P4 2493.748 MHz
> FC : /opt/intel/fce/9.1.052/bin/ifort
> FCVERSION : 9.1
> BLASLIB : -L/opt/intel/mkl/10.0.1.014/lib/em64t -lmkl_intel_ilp64
> -lmkl_sequential -lmkl_core id : olemiss
>
> MPP nodes nproc
> cl1n046 4
> ga_uses_ma=false, calling ma_init with nominal heap.
> GA-space will be limited to 8.0 MW (determined by -G option)
>
> MPP tuning parameters: Latency= 13 Microseconds, Broadcast speed=
> 1048 MB/sec default implementation of scratch files=sf
>
> gthresh,energy=1.d-12,orbital=1.d-12,grid=1.d-12
> geomtyp=xyz
> geometry={
> 13
> blah
> Ca1, 0.00000, 0.00000, 1.67005
> C2, 0.00000, 1.41120, -0.78721
> C3, 1.22213, 0.70560, -0.78721
> C4, 1.22213, -0.70560, -0.78721
> C5, 0.00000, -1.41120, -0.78721
> C6, -1.22213, -0.70560, -0.78721
> C7, -1.22213, 0.70560, -0.78721
> H8, 0.00000, 2.49690, -0.84358
> H9, 2.16238, 1.24845, -0.84358
> H10, 2.16238, -1.24845, -0.84358
> H11, 0.00000, -2.49690, -0.84358
> H12, -2.16238, -1.24845, -0.84358
> H13, -2.16238, 1.24845, -0.84358
> }
> basis={
>
> ! ! HYDROGEN (6s,2p) -> [4s,2p] ! HYDROGEN (5s)->[3s] !
> HYDROGEN (2p) ! HYDROGEN (1s) s, H , 33.86500, 5.094790,
> 1.158790, 0.325840, 0.102741, 0.036000 c, 1.3, 0.0254938, 0.190373,
> 0.852161
> c, 4.4, 1.000000
> c, 5.5, 1.000000
> c, 6.6, 1.000000
> p, H , 1.500, 0.375
> c, 1.1, 1.000000
> c, 2.2, 1.000000
>
> ! CARBON (12s,6p,2d) -> [5s,4p,2d] ! CARBON
> (11s,5p)->[4s,3p] ! CARBON (2d) ! CARBON (1s,1p) s, C ,
> 4563.240, 682.0240, 154.9730, 44.45530, 13.02900, 1.827730, 20.96420,
> 4.803310, 1.459330, 0.4834560, 0.1455850, 0.043800 c, 1.6, 0.00196665,
> 0.0152306, 0.0761269, 0.2608010, 0.6164620, 0.2210060 c, 7.9, 0.114660,
> 0.919999, -0.00303068
> c, 10.10, 1.000000
> c, 11.11, 1.000000
> c, 12.12, 1.000000
> p, C , 20.96420, 4.803310, 1.459330, 0.4834560, 0.1455850, 0.043800
> c, 1.3, 0.0402487, 0.237594, 0.815854
> c, 4.4, 1.000000
> c, 5.5, 1.000000
> c, 6.6, 1.000000
> d, C , 1.252, 0.313
> c, 1.1, 1.000000
> c, 2.2, 1.000000
>
> ! CALCIUM (15s,12p,5d) -> [9s,8p,3d] ! CALCIUM
> (14s,11p,3d)->[8s,7p,1d] ! CALCIUM (2d) ! CALCIUM (1s,1p) s, CA
> , 202699., 30382.5, 6915.08, 1959.02, 640.936, 233.977, 92.2892, 37.2545,
> 9.13198, 3.81779, 1.04935, 0.428660, 0.0628226, 0.0260162, 0.007100 c, 1.6,
> 0.000222964, 0.00172932, 0.00900226, 0.0366699, 0.119410, 0.291825 c, 7.8,
> 0.404415, 0.296313
> c, 9.9, 1.000000
> c, 10.10, 1.000000
> c, 11.11, 1.000000
> c, 12.12, 1.000000
> c, 13.13, 1.000000
> c, 14.14, 1.000000
> c, 15.15, 1.000000
> p, CA , 1019.76, 241.596, 77.6370, 29.1154, 11.7626, 4.92289, 1.90645,
> 0.73690, 0.27642, 0.06027, 0.01791, 0.007100 c, 1.3, 0.00205986,
> 0.01665010, 0.07776460
> c, 4.6, 0.241806, 0.432578, 0.367325
> c, 7.7, 1.000000
> c, 8.8, 1.000000
> c, 9.9, 1.000000
> c, 10.10, 1.000000
> c, 11.11, 1.000000
> c, 12.12, 1.000000
> d, CA , 15.08, 3.926, 1.233, 0.520000, 0.130000
> c, 1.3, 0.0368947, 0.1778200, 0.4255130
> c, 4.4, 1.000000
> c, 5.5, 1.000000
> }
>
>
>
> !=========delta(HF) contribution for higher order interaction terms====
> !sapt files ca=2101.2
> cb=2102.2
>
>
> !dimer {hf;wf,60,1,0;noenest}
> edm=energy
>
>
>
> !monomer A dummy,Ca1
> {hf;wf,42,1,0; noenest;save,$ca}
> ema=energy
> sapt;monomerA
>
>
> !monomer B dummy,C2,C3,C4,C5,C6,C7,H8,H9,H10,H11,H12,H13
> {hf;wf,18,1,0;noenest;start,atdens;save,$cb}
> emb=energy
> sapt;monomerB
>
>
> !interaction contributions
> sapt,SAPT_LEVEL=2;intermol,ca=$ca,cb=$cb,icpks=1
>
>
> !calculate high-order terms by subtracting 1st+2nd order energies
> eint_hf=(edm-ema-emb)*1000 mH
> delta_hf=eint_hf-e1pol-e1ex-e2ind-e2exind
>
>
>
> !=========DFT-SAPT at second order intermol. perturbation theory==== !sapt
> files ca=2103.2
> cb=2104.2
>
>
> !shifts for asymptotic correction to xc potential
> eps_homo_pbe0_Ca=-1.6687
> !HOMO(Ca)/PBE0 functional eps_homo_pbe0_c6h6=-0.2685
> !HOMO(c6h6)/PBE0 ip_Ca=1.8752
> !exp. ionisation
> potential ip_c6h6=0.4367
> !exp. ionisation potential shift_Ca=ip_Ca+eps_homo_pbe0_Ca
> !shift for bulk xc potential
> (Ca) shift_c6h6=ip_c6h6+eps_homo_pbe0_c6h6
> !shift for bulk xc potential (c6h6)
>
>
> !monomer A dummy,CA
> {ks,pbe0; asymp,shift_c6h6;wf,42,1,0;save,$ca}
> sapt;monomerA
>
>
> !monomer B dummy,C2,C3,C4,C5,C6,C7,H8,H9,H10,H11,H12,H13
> {ks,pbe0; start,atdens; asymp,shift_Ca;wf,18,1,0; save,$cb}
> sapt;monomerB
>
>
> !interaction contributions sapt;intermol,ca=$ca,cb=$cb,icpks=0
> !add
> high-order approximation to obtain the total interaction energy
> eint_dftsapt=e12tot+delta_hf
>
>
>
> Variables initialized (599), CPU time= 0.00 sec
> Commands initialized (355), CPU time= 0.01 sec, 460 directives.
> Default parameters read. Elapsed time= 0.10 sec
> Checking input...
> Passed
> 1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University College Cardiff Consultants
> Limited, 2004
>
> Version 2008.1 linked 29 Oct 2008
> 15:03:04
>
>
>
> ***************************************************************************
>******************************************************* LABEL *
> Linux-2.6.16.60-0.21-smp/cl1n046(x86_64) 64 bit mpp version
> DATE: 3-Mar-10 TIME: 12:35:17
> ***************************************************************************
>*******************************************************
>
> Patch level: 3
>
> ***************************************************************************
>*******************************************************
>
> GLOBAL ERROR fehler on processor 2
>
> GLOBAL ERROR fehler on processor 3
>
> GLOBAL ERROR fehler on processor 1
>
> GLOBAL ERROR fehler on processor 0
>
> THRESHOLDS:
>
> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC =
> 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 ENERGY = 1.00D-12
> ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT=
> 1.00D-02 STEP = 1.00D-03 ORBITAL = 1.00D-12 CIVEC = 1.00D-05
> COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD =
> 3.00D-04 OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10
> COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03 THRDOUB =
> 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00
> THRDC = 1.00D-10 THRCS = 1.00D-10 THRNRM = 1.00D-08 THREQ =
> 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00
> THRDLP = 1.00D-07 THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS =
> 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
> THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT =
> -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 THRCPQCI= 1.00D-10
> KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL =
> 1.00D-06 THROVL = 1.00D-08 THRORTH = 1.00D-08 GRID = 1.00D-12
> GRIDMAX = 1.00D-03 DTMAX = 0.00D+00
>
> SETTING GEOMTYP = XYZ
>
> Variable memory set to 8000000 words, buffer space 230000 words
>
> SETTING BASIS = USERDEF
> SETTING CA = 2101.20000000
> SETTING CB = 2102.20000000
>
>
> Recomputing integrals since basis changed
>
>
> Using spherical harmonics
>
> ? Error
> ? Non-integer zrow number: CA
> ? The problem occurs in basis input (kerni)
>
> Thanks,
> Ayorinde Hassan
--
--------------------------------------------------
Andreas Hesselmann
Institut für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone: +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
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