Excited states permanent dipoles CCSD

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Posts: 3
Joined: 21 Jan 2020, 11:21
First name(s): Manel
Last name(s): Mondelo Martell
Affiliation: Freie Universität Berlin
Country: Germany

Excited states permanent dipoles CCSD

Post by mmondelo » 25 Oct 2020, 22:23


I have been trying to obtain the permanent dipoles for the ground and the first 4 excited states of fenchone with CCSD. The program seems to run normaly, but always gives a Segmentation Fault after the calculation of the E0 vectors.

I have tried:
  • With and without .DIRECT keyword
  • With and without --in64 compilation
  • Dalton 2018 and the most recent Dalton 2020
The error seems to be always the same. Moreover, I have also tried a calculation of the same kind for Alanine (only in that case, without frozen orbitals) which ran correctly until the end (I upload the corresponding output file too).

The Segmentation Fault error:

Code: Select all

   **** OUTPUT FROM DALTON SHELL SCRIPT                    
   DALTON release Dalton2020.alpha (2020)                   
   Invocation: /home/mondelo/Apps/dalton/build/dalton -t /local_scratch/mondelo/DALTON_scratch/DALTON_scratch_mondelo/fenchone_6TM_631G_onlydip_32bits -noappend -o fenchone_4TM_631G_onlydip_32bits -dal fenchone_6TM_onlydip.dal -mol fenchone_TM_CCSD_6-31G.mol -gb 32
   Sun 25 Oct 2020 12:35:14 AM CEST                                            
   Calculation: fenchone_6TM_onlydip_fenchone_TM_CCSD_6-31G  (input files: fenchone_6TM_onlydip.dal and fenchone_TM_CCSD_6-31G.mol)
   PID        : 845887                                       
   Input dir  : /home/mondelo/ResearchProjects/CD_optimization/ElectronicStructure/fenchone
   Scratch dir: /local_scratch/mondelo/DALTON_scratch/DALTON_scratch_mondelo/fenchone_6TM_631G_onlydip_32bits
 DALTON: WRKMEM conversion error; WRKMEM = "4194304000          "              
 DALTON: read as LMWORK =                    0              
 DALTON: default work memory size used.            64000000     
 Work memory size (LMWORK+2):    64000002 =  488.28 megabytes; node   0
   0: Directories for basis set searches:                                            
Program received signal SIGSEGV: Segmentation fault - invalid memory reference

#0  0x7f64048c28b0 in ???
#3  0x7f640685e798 in ???
#1  0x7f64048c1ae3 in ???
#4  0x7f64053a2951 in ???
#5  0x7f64054c96c1 in ???
#2  0x7f640450e83f in ???
#6  0x7f64044bdfa2 in start_thread
        at /build/glibc-vjB4T1/glibc-2.28/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
        at /build/glibc-vjB4T1/glibc-2.28/nptl/pthread_create.c:486
#3  0x7f640685e798 in ???
#7  0x7f64045d04ce in ???
        at ../sysdeps/unix/sysv/linux/x86_64/clone.S:95
#8  0xffffffffffffffff in ???
/home/mondelo/Apps/dalton/build/dalton: line 551: 845935 Segmentation fault      $DALTON_EXE

/net/storage/mondelo/Apps/dalton/build/dalton.x finished with non-zero exit code: 139

As a final data point, the calculation of transition dipole moments (and other transition operators) works for the same system with the same basis. The problem seems to be only on the permanent dipole (and/or maybe other operators) for excited states...


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