Molcas Forum

chiteo

Member

Registered: 2016-01-08

Posts: 5

[SOLVED] CASSCF get_iArray error

Hello,

I'm getting this error on the RASSCF molcas output:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSCF with 5000 MB of memory
                                              at 18:24:22 Thu Mar 31 2016
                                Parallel run using   4 nodes, running replicate-data mode
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: get_iArray                                                 ###
 ###                                                                         ###
 ###                                                                         ###
 ###    Data not defined: nVec_RI                                            ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
MOLCAS error: Terminating!, code = 128
--- Stop Module:  rasscf at Thu Mar 31 18:24:24 2016 /rc= _INTERNAL_ERROR_ ---

         Some internal inconsistency of the code was detected

Non-zero return code - check program input/output
--- Stop Module:  auto at Thu Mar 31 18:24:26 2016 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 4 minutes and 15 seconds

but I don't clearly understand the meaning of this error.

My input is:

>> COPY $SLURM_SUBMIT_DIR/cas13_stv7_sing.11.JobIph $Project.JobIph
&GATEWAY
 BASLIB = /home/talotta/rupy4clno
 coord= geom_11.xyz
 Basis= VTZP,Ru.ECP.STUTTGART.8s7p6d1f.6s5p3d1f.
 Group= nosym
 RICD
&SEWARD
 LOW Cholesky
&RASSCF
 Title= CAS(14,11) STV3 Sing Geom $STRUC. Guess from MS1 CAS(16,13) STV7
 Alter= 2; 1 105 100; 1 111 112
 NActEl= 14 0 0
 Thrs= 1.0e-07 1.0e-03 1.0e-04
 Inactive= 100
 Ras2= 11
 CiRoot= 3 3 1
 Symmetry= 1
 Spin=1
 OrbListing
  Nothing
 JobIph
>>COPY $Project.JobIph $SLURM_SUBMIT_DIR/$Project.$STRUC.JobIph
>>COPY $Project.rasscf.molden $SLURM_SUBMIT_DIR/$Project.$STRUC.rasscf.molden

Thanks

Francesco

Last edited by chiteo (2016-04-04 09:26:07)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] CASSCF get_iArray error

I'm not 100% sure this will fix it, but do not use RICD and "Low Cholesky" together.