[molpro-user] CASPT2 memory required in input

[貓...]

Dear Molpro users,
Here is some additional information about my question.program version: molpro2012.1
When I increase the memory=900 MW in input, then it shut down at---------------------- Number of core orbitals:          24 (  24 ) Number of closed-shell orbitals:  57 (  57 ) Number of active  orbitals:       10 (  10 ) Number of external orbitals:     293 ( 293 )
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL----------------------It is shown before listing "Energy denominators".
Moreover, an error listed in another output file is: Segmentation Violation error, status=: 11(rank:2 hostname:XXX.cluster.XXX.tw pid:36876):ARMCI DASSERT fail. src/common/signaltrap.c:SigSegvHandler():315 cond:0

The memory of the cluster is 256GB.

Hope anyone can give me any comments!Thank you.
Sincerely, Cherry, Chun-Jui Tan
Ph.D. Candidate
Department of Chemistry,
National Central University,
Jhong-Li, Taiwan 32001, ROC.

 

    貓... <cherry4022 at yahoo.com.tw> 於 2017/1/25 (週三) 8:32 AM 寫道﹕
 

 Dear Molpro users, I'm running the CASPT2 calculation with active space (10,10).The number of electrons of my studied molecule is 172.
If I set memory=512 or 700 MW in input file, it will list "insufficient memory" information at the end of the output file.---------------------- Energy contribution and norm by symmetry for space I1 ISymI= 1         -0.00503          0.01144
 Diagonal Coupling coefficients finished.               Storage:91338062 words, CPU-Time:   1395.20 seconds. Energy denominators for pairs finished in 0 passes.    Storage: 4481213 words, CPU-time:      6.39 seconds. insufficient memory available - require              381135279  have             381132169 the request was for real words----------------------

However, when I increase the memory setup in input, then it always shut down at---------------------- Number of core orbitals:          24 (  24 ) Number of closed-shell orbitals:  57 (  57 ) Number of active  orbitals:       10 (  10 ) Number of external orbitals:     293 ( 293 )
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL----------------------Where it is shown before listing "Energy denominators".
Does anyone know how to solve this problem?Any comments are welcome!
Thank you.
Cherry, Chun-Jui Tan
Ph.D. Candidate
Department of Chemistry,
National Central University,
Jhong-Li, Taiwan 32001, ROC.


----------The setup of my input file is shown below: ----------
memory,512,mfile,2,ome_cas10_sa3-w-s1_pt2-2.wfusymmetry,nosym
basis=6-31G*
{casscfclosed,81occ,91wf,172,1,0state,3WEIGHT,0.0,0.5,0.5MAXITER,40iprint,micro,civectorCPMCSCF,GRAD,2.1}
{rs2c,MIX=3,root=2,SHIFT=0.2 state,3 WEIGHT,0.0,0.5,0.5}

I also tried:{rs2c,MIX=2,root=2,SHIFT=0.2 state,2 WEIGHT,0.0,1.0}


   
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