memory release problem on CCSORT

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Dear MOLCAS developers and users, : This is Hirotoshi Mori at Ochanomizu University, Japan. : Today, I'm posting this message since I have a question relating with memory on MOLCAS7sp1. : Now, I'm doing CCSD(T) calculation of some small molecules (7atom molecule) with c.a. 200 basis functions, and their isomers with different symmetry. : When I perform the calculation with C2v or Cs symmetry, I did not have any problem. : However with higher symmetric D2h group, I got the next error message. : (I used MOLCASMEM=2048 in every calculations.) : : === (The error message I got) === : MA error: MA_free_heap: invalid guard(s) for memhandle 6 (name: 'CCSORT') : MA failed to release the memory block for further use. : : Memory allocation map : --------------------- : : FldNam VarTyp ID Length iPos : - - - - - - - - - - - - - - - - - - - - - - - - - : IP_DUM REAL 0 1 43408578 : IP_IDUM INTE 1 1 43408591 : FIRAS REAL 2 1048576 43408604 : FI REAL 3 1048576 44457192 : FOKA REAL 4 524800 45505780 : FOKB REAL 5 524800 46030592 : CCSORT REAL 6 6283899 46555404 : - - - - - - - - - - - - - - - - - - - - - - - - - : The parameters of the last call to GetMem were: : Name =CCSORT : FldNam=CCSORT : VarTyp=REAL : Key =FREE : Length= 6283899 : iPos = 46555404 : real 35.10 : user 4.89 : sys 9.32 : --- Stop Module: ccsdt at Fri May 23 06:10:46 2008 /rc= 143 --- : --- Stop Module: ccsdt at Fri May 23 06:10:46 2008 /rc= 143 --- : === (End of the error) === : : From the above message, I could understand the problem was related with memory release process, but I don't have any idea to avoid this kind of problem on MOLCAS7sp1. : Interestingly, with less symmetry, like C2v instead higher D2h, with exactly same molecular structure, I could perform CCSD(T) calculation without any problem. : Can the problem be avoided with higher symmetry? If someone knows the way, could you please let me know? : Yours sincerely, : Hirotoshi MORI : --- : Hirotoshi MORI, Ph.D. : Ocha-dai Academic Production : Ochanomizu University : 2-1-1 Ohtsuka, Bunkyo-ku, Tokyo 112-8610, Japan : E-mail: qc_forest@mac.com : mori.hirotoshi@ocha.ac.jp : Tel: +81-3-5978-5068