I performed a geometry optimization in Dmol3 of material studio. The functional of B3LYP and basis set of DNP were chosen. I encountered by the following error:
real array elements, matrices vectors etc: 71.6 MB
integer arrays : 2.9 MB
min recommended for all-incl workspace : 91.7 MB
Total memory allocated for arrays : 142.3 MB
Memory for temporary file storage on disk : 142.2 MB
Total memory allocated : 284.4 MB
Max memory requested : 2048.0 MB
Default spin density on atom Cr( 1), L= 2 was used on start: M_s= 5.0
1 5.000 start spin density on Cr( 1), L= 2 M_s= 5.0
Message: Generating Coulomb integrals
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
***** Error in the allocation/deallocation: 41
line: 474
routine: nlxc_calculateU
... Calling mpi_abort ...
Errors from parallel task 2:
***** Error in the allocation/deallocation: 41
line: 474
routine: nlxc_calculateU
... Calling mpi_abort ...
Errors from parallel task 3:
***** Error in the allocation/deallocation: 41
line: 474
routine: nlxc_calculateU
... Calling mpi_abort ...
DMol3.pl message: DMol3 job finished in 0 hr 0 min 4 sec.
Does anyone have a suggestion, please?
Thankyou
It seems to be parallel computing environment settings wrong, you may check, if necessary, you can reinstall the program.
By default, SCF steps are 50 in geometry optimization in Dmol3. if your molecule is not conserved withing 50 steps it will show this error "Error: geometry optimization did not converge ... Calling mpi_abort ..". To solve this problem you need to go to Dmol3 calculation -> electronics -> More -> change Max SCF cycles.