[molpro-user] spin orbit error and compile error.
Andy May
ajmay81 at gmail.com
Tue Jan 12 00:26:20 CET 2016
Amit,
You can hopefully avoid the compilation failure by using configure option
'-noneci'.
Best wishes,
Andy
On 10 January 2016 at 17:46, Amit Sharma <greifsw at gmail.com> 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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>
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