WRKMEM conversion error
Dear Dalton community,
I am trying to perform a AO-based SOPPA calculation on phthalazine and I face some memory issues. Calling Dalton with:
dalton -gb 20 -o SOPPA.out -dal SOPPA.dal -mol phthalazine.mol
I have the error (see SOPPA.o9380515) :
DALTON: WRKMEM conversion error; WRKMEM = "2621440000 "
DALTON: read as LMWORK = 1
DALTON: default work memory size used. 64000000
DALTON: master work memory size also used for slaves. 64000000
Work memory size (LMWORK+2): 64000002 = 488.28 megabytes; node 0
See the attached document for the ./setup, make logs for the compilation and the input/output script for the SOPPA phthalazine. I have to increase the memory, otherwise I got this error at the start of the CC calculation:
@ MPI MASTER, node no.: 0
@ Reason: Insufficient memory in CC_DRV
So far; I have:
- Run the regtest successfully
- Checked that such SOPPA inputs worked for a smaller system: HCl.
- Tried to use the -mb or -ngb instead of -gb and found the same error.
- Tried to increase the memory by setting the WRKMEM and LMWORK directly in the submission script (export WRKMEM=... ) and found the same error.
What I am doing wrong?
Thank you for your help,
Guillaume