[molpro-user] {SPAM}? MEMORY USAGE

Wed Mar 24 22:51:03 GMT 2010

Dear Mahesh,

Please refer to the related topics:
http://www.molpro.net/pipermail/molpro-user/2003-January/000562.html

http://www.molpro.net/pipermail/molpro-user/2009-November/003399.html

Best wishes,
Manhui

-----molpro-user-bounces at molpro.net wrote: -----

To: molpro-user at molpro.net
From: mahesh kumar <mk6111985 at gmail.com>
Sent by: molpro-user-bounces at molpro.net
Date: 02/03/2010 05:41
Subject: [molpro-user] {SPAM}? MEMORY USAGE

Dear Molpro users,
I am trying to do DF-DFT-SAPT using molpro. I installed binary version of MOLPRO.2009 successfully in AMD Opteron linux cluster. 

I have no problem with small jobs. But if I am trying to run bit bigger (forty to fifty atoms) jobs, it occupying all memory and finally hang up. Here is my input file. 

Actually I want know any bench mark study for memory usage. Usually in Gaussian memory usage depends upon number of basis functions and the method which we are using. Is there any criterion in molpro something like that? 

                             Thanks in advance. 

gdirect; gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8
symmetry,nosym
orient,noorient
memory,30,m
geomtyp=xyz
geometry={
 C                  2.60473900    2.50723900    1.41794100
 C                  2.75656000    1.36295200    2.27441100
 C                  1.03029600    3.99072100    0.19197600
 C                  1.38173500    2.68487100    0.67913100
 C                  1.68372900    0.40879100    2.38272000
 C                  1.62109600   -0.46192600    3.52466200
 C                 -0.28517500    4.21785300   -0.34750100
 C                  0.41369900    1.62055800    0.62170100
 C                  0.56555900    0.47622700    1.47815600
 C                  0.44109300   -1.25577100    3.74935600
 C                 -1.16069500    3.10401200   -0.60431400
 C                 -0.80930700    1.79819500   -0.11707200
 C                 -0.50732300   -0.47785900    1.58650800
 C                 -0.56989500   -1.34863600    2.72837600
 C                 -2.47619000    3.33115300   -1.14377300
 C                 -1.77729900    0.73387700   -0.17456400
 C                 -1.62545800   -0.41044300    0.68187900
 C                 -1.74991700   -2.14248100    2.95308100
 C                 -3.35171300    2.21733000   -1.40056800
 C                 -3.00027800    0.91145700   -0.91340600
 C                 -2.69831900   -1.36457300    0.79022700
 C                 -2.76090300   -2.23533700    1.93211100
 C                 -3.96830300   -0.15283400   -0.97084200
 C                 -3.81640800   -1.29719500   -0.11444100
 H                 -1.87557900   -2.66357600    3.87914000
 H                  0.31543300   -1.77688300    4.67540300
 H                 -3.55380700   -2.94806700    2.02283000
 H                  2.44625000   -0.51986600    4.20338700
 H                  3.66121400    1.22101000    2.82793500
 H                  3.39563900    3.22252400    1.32986500
 H                  1.74185100    4.78894800    0.22989000
 H                 -0.61225000    5.21473800   -0.55762800
 H                 -2.80326000    4.32804100   -1.35389400
 H                 -4.25820400    2.36074100   -1.95066500
 H                 -4.79542300   -0.09238200   -1.64696400
 H                 -4.52986600   -2.09387900   -0.14887500
 H                  1.57017569   -1.25176519   -2.91386001
 O                  1.60743896   -1.64817253   -2.04031970
 H                  1.19654847   -1.05911615   -1.40330983
}
basis={
set,orbital; default,vdz !for orbitals
set,jkfit; default,vtz/jkfit !for JK integrals
set,mp2fit; default,vtz/mp2fit !for E2disp/E2exch-disp
set,dflhf;   default,vtz/jkfit   !for LHF

}
!=========delta(HF) contribution for higher order interaction terms====
ca=2101.2; cb=2102.2 !sapt files
!dimer
{df-hf,basis=jkfit,locorb=0}
edm=energy
!monomer A
dummy,C1,C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,C22,C23,C24,H1,H2,H3,H4,H5,H6,H7,H8,H9,H10,H11,H12
{df-hf,basis=jkfit,locorb=0; save,$ca}
ema=energy; sapt;monomerA
!monomer B
dummy,H13,O1,H14
{df-hf,basis=jkfit,locorb=0; save,$cb}
emb=energy; sapt;monomerB
!interaction contributions
{sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=1,fitlevel=3
dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3}
!calculate high-order terms by subtracting 1st+2nd order energies
eint_hf=(edm-ema-emb)*1000 mH
delta_hf=eint_ks-e1pol-e1ex-e2ind-e2exind
!=========DFT-SAPT at second order intermol. perturbation theory====
ca=2103.2; cb=2104.2 !sapt files;
!shifts for asymptotic correction to xc potential
eps_homo_pbe0_ar=-0.30370 !HOMO(Ar)/PBE0 functional
eps_homo_pbe0_ne=-0.28193 !HOMO(Ne)/PBE0
ip_ar=0.30370 !exp. ionisation potential
ip_ne=0.28193 !exp. ionisation potential
shift_ar=ip_ar+eps_homo_pbe0_ar !shift for bulk xc potential (Ar)
shift_ne=ip_ne+eps_homo_pbe0_ne !shift for bulk xc potential (Ne)
!monomer A, perform LPBE0AC calculation
dummy,C1,C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,C22,C23,C24,H1,H2,H3,H4,H5,H6,H7,H8,H9,H10,H11,H12
{df-ks,pbex,pw91c,lhf; dftfac,0.75,1.0,0.25; asymp,shift_ne; save,$ca}
sapt;monomerA
!monomer B, perform LPBE0AC calculation
dummy,H13,O1,H14
{df-ks,pbex,pw91c,lhf; dftfac,0.75,1.0,0.25; start,atdens; asymp,shift_ar; save,$cb}
sapt;monomerB
!interaction contributions
{sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=0,fitlevel=3,nlexfac=0.0
dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3}
!add high-order approximation to obtain the total interaction energy
eint_dftsapt=e12tot+delta_hf

Regards
Mahesh k _______________________________________________
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