[molpro-user] spin orbit error and compile error.
Gerald Knizia
knizia at theochem.uni-stuttgart.de
Mon Jan 11 22:58:43 CET 2016
Dear Amit,
Regarding the SO error:
note that statements like "basis=def2-TZVP" and "basis=dhf-TZVP" do not
only select the basis set, but also its associated effective core
potential (in this case the older ECPxxMWB for the def2 variant and the
newer and better(tm) ECPxxMDF for the dhf variant; In fact, this is the
main reason for the existence of the dhf basis sets---some of MDF ECPs
were not yet available while Weigend made the def2 sets, so Weigend made
the dhf ones as an update).
My guess is that in this case the MDF ECP has also ECP parameters for
the spin-orbit interaction assigned, and the MWB ECP does not. This can
be checked by looking into pseudo.libmol. While the error message could
certainly be more helpful, it does not necessarily mean that there is a
problem in the program.
Regarding the compilation error: Have not seen that before. Sorry, no
idea.
Best wishes,
Gerald
On Sun, 2016-01-10 at 12:46 -0500, Amit Sharma wrote:
> When running spin-orbit calculation for an atom I get the following
> error for a particular basis set (def2-TZVP).
>
> READM: TRYING TO READ BEYOND RECORD BOUNDARY:
>
> RECORD 5551.4 EXTENSION= 1 OFFSET= 0. ADDRESS=
> 4096. LEN= 243 LENREST= 24
>
>
> Records on file 4
>
>
> IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT
> PREV PARENT MPP_STATE
>
> 1 5551 4096. 219. df 0
> 0 0 0
>
> 2 7771 4315. 438. df 0
> 0 0 0
>
> 3 5552 4753. 219. df 0
> 0 0 0
>
> 4 7772 4972. 438. df 0
> 0 0 0
>
> 5 5553 5410. 219. df 0
> 0 0 0
>
> 6 7773 5629. 438. df 0
> 0 0 0
>
>
>
> GLOBAL ERROR fehler on processor 0
>
>
> This error does not appear with dhf-TZVP basis. partial output
> attached.
>
>
> My thought was that this is a bug so I tried to install the latest
> 2012 version (2012.1 patch level 32) but during compilation I get the
> following error.
>
>
>
> Rebuilding neci/depend
>
> make[3]: Entering directory
> `/usr/local/molpro2012.1.32/Molpro/src/neci'
>
> $(FC) -c $(FFLAGS) $(F90FLAGS) -O3 proc_ptrs.F90
>
> f951: internal compiler error: in gfc_typenode_for_spec, at
> fortran/trans-types.c:907
>
> Please submit a full bug report,
>
> with preprocessed source if appropriate.
>
> See <http://bugzilla.redhat.com/bugzilla> for instructions.
>
> make[3]: *** [proc_ptrs.o] Error 1
>
> make[3]: Target `targets' not remade because of errors.
>
> make[3]: Leaving directory
> `/usr/local/molpro2012.1.32/Molpro/src/neci'
>
> make[2]: *** [default] Error 2
>
> make[2]: Leaving directory
> `/usr/local/molpro2012.1.32/Molpro/src/neci'
>
> make[1]: *** [neci] Error 2
>
> make[1]: Leaving directory `/usr/local/molpro2012.1.32/Molpro/src'
>
> make: *** [src] Error 2
>
>
> Can anyone please point to what I might be doing wrong in the
> spin-orbit calculation and how do I fix the compile error.
>
> Thanks
>
> Amit
>
>
> --------------------------------- output
>
>
> Using customized tuning parameters: mindgm=7; mindgv=24; mindgc=1;
> mindgr=1; noblas=0; minvec=7
>
> default implementation of scratch files=df
>
>
> ***,Rb
>
>
> !memory,5,M;
>
> gprint,orbitals,civector
>
>
> !gthresh,energy=1.d-8,coeff=1.d-8;
>
>
> geometry={Rb};
>
>
>
> !basis=sto-3g
>
>
> !basis=dhf-TZVP
>
> basis=def2-TZVP
>
>
> {hf; occ,2,1,1,0,1,0,0,0; wf,9,1,1}
>
>
> {multi;
>
> occ,2,2,2,0,2,0,0,0;
>
> frozen,0,0,0,0,0,0,0,0;
>
> closed,0,0,0,0,0,0,0,0;
>
> wf,9,1,1,state,1
>
> wf,9,2,1,state,1
>
> wf,9,3,1,state,1
>
> wf,9,5,1,state,1
>
> }
>
>
>
> ! ci with no-excitations to save casscf orbitals
>
> {ci;wf,9,1,1; noexc; save, 3011.1}
>
> {ci;wf,9,2,1; noexc; save, 3021.1}
>
> {ci;wf,9,3,1; noexc; save, 3031.1}
>
> {ci;wf,9,5,1; noexc; save, 3051.1}
>
>
> {ci;wf,9,1,1; save, 4011.1}
>
> {ci;wf,9,2,1; save, 4021.1}
>
> {ci;wf,9,3,1; save, 4031.1}
>
> {ci;wf,9,5,1; save, 4051.1}
>
>
> lsint
>
>
>
> ! determine so matrix
>
>
> !{ci;
> hlsmat,ls,3011.1,3021.1,3031.1,3051.1; option,matel=1;print,hls=0}
>
> {ci; hlsmat,ls,4011.1,4021.1,4031.1,4051.1;
> option,matel=1;print,hls=0}
>
>
>
> Variables initialized (778), CPU time= 0.01 sec
>
> Commands initialized (547), CPU time= 0.01 sec, 516 directives.
>
> Default parameters read. Elapsed time= 0.06 sec
>
>
>
>
>
> ------------------------------------- spin orbit calculation
>
> 1PROGRAM * CI (Multireference internally contracted CI) Authors:
> H.-J. Werner, P.J. Knowles, 1987
>
>
>
> ******************************
>
> *** Spin-orbit calculation ***
>
> ******************************
>
>
>
> Spin-orbit matrix elements
>
> ==========================
>
>
> Preparing effective Fock matrices
>
> Total X Y Z Fock matrices evaluated: 3 3 3
>
>
> Wavefunction restored from record 4011.1 Symmetry=1 S= 0.5
> NSTATE=1
>
> Wavefunction restored from record 4021.1 Symmetry=2 S= 0.5
> NSTATE=1
>
> Wavefunction restored from record 4031.1 Symmetry=3 S= 0.5
> NSTATE=1
>
> Wavefunction restored from record 4051.1 Symmetry=5 S= 0.5
> NSTATE=1
>
>
> Bra-wavefunction restored from record 4031.1
>
> Ket-wavefunction restored from record 4051.1
>
>
>
> Symmetry of spin-orbit operator: 7
>
> Symmetry of bra wavefunction: 3 S= 0.5 MS=-0.5
>
> Symmetry of ket wavefunction: 5 S= 0.5 MS= 0.5
>
>
> READM: TRYING TO READ BEYOND RECORD BOUNDARY:
>
> RECORD 5551.4 EXTENSION= 1 OFFSET= 0. ADDRESS=
> 4096. LEN= 243 LENREST= 24
>
>
> Records on file 4
>
>
> IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT
> PREV PARENT MPP_STATE
>
> 1 5551 4096. 219. df 0
> 0 0 0
>
> 2 7771 4315. 438. df 0
> 0 0 0
>
> 3 5552 4753. 219. df 0
> 0 0 0
>
> 4 7772 4972. 438. df 0
> 0 0 0
>
> 5 5553 5410. 219. df 0
> 0 0 0
>
> 6 7773 5629. 438. df 0
> 0 0 0
>
>
>
> packet_write_wait: Connection to 130.108.150.21: Broken pipe
>
>
>
>
>
>
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