Hello,
I have been using the FCIDUMP plugin written by Dr. Sebastian Wouters (https://github.com/SebWouters/CheMPS2), and it works great for small systems. For large systems (~250 basis functions), I got the error message copied below. I don’t know how to avoid having “Error in: dpd_block_matrix: No memory left.”. I have been trying to increase the memory allocation at input level using “memory 12000 mb”. Even if I gave it way more than it needs, it did not work at all. Anybody has some insights on this issue? I appreciate your help.
Error message:
Reading options from the FCIDUMP block
Calling plugin fcidump.so.
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (nn|nn) nbuckets = 1
Transforming the one-electron integrals and constructing Fock matrices
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
DPD File4 Cache Listing:
Cache Label DPD File symm pq rs use acc clean pri lock size(kB)
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Total cached: 0.0 kB; MRU = 0; LRU = 1
#LRU deletions = 0; #Low-priority deletions = 0
Core max size: 12000000.0 kB
Core used: 0.0 kB
Core available: 12000000.0 kB
Core cached: 0.0 kB
Locked cached: 0.0 kB
Most recent entry = 0
Least recent entry = 1
dpd_block_matrix: n = 54756 m = 54756
Error in: dpd_block_matrix: No memory left.