[molpro-user] Reg: Molpro Users
Grant Hill
jghill at wsu.edu
Mon Jun 1 19:39:33 BST 2009
Ganga,
Evaluating integrals directly means that the integrals are calculated
when needed rather than stored on disc. This means that you'll require
less disc space but more RAM. You can turn this on with the gdirect
directive, see section 10 of the current Molpro manual for more details.
Regarding the 40 GB. Your input has the line "memory,5000,m" which
translates to 40 GB of RAM.
Grant
On 31 May 2009, at 23:58, Ganga Periyasamy wrote:
> Dear Sir,
>
> I meant 40 GB is a disk space..
>
> I dont know what do you meant by evaluating integrals directly?
>
> How to do that?
>
> thank you
> Ganga
>
> On Sun, May 31, 2009 at 11:58 PM, Grant Hill <jghill at wsu.edu> wrote:
> Ganga,
>
> I believe the default maximum number of atoms is 200, but this
> depends on how the code was compiled. Your job is failing because
> you don't have enough disc space for the integrals (30% of the
> integrals took around 34 GB). You can either use a larger disc or
> think about evaluating the integrals directly.
>
> You may already be aware of this, but the memory command requests
> you much RAM you require in words - 40 GB of RAM (5000 x 8) sounds
> like a lot.
>
> HTH,
>
> Grant
>
>
>
> On 31 May 2009, at 07:02, Ganga Periyasamy wrote:
>
> Dear Molpro Users,
>
> I have some problem and dont know how to solve it. I would like to
> know how many atoms we can handle in molpro. I tried to use for 20
> atoms and everything went smoothly. ..But now i am trying to use for
> 51 atoms and the calculations are failing with the below error
> message..and dont know what to do? Could you please kindly help me
> with that. I have attached the input for your kind suggestions.
>
> Thank you
> Ganga
>
> Contracted 2-electron integrals neglected if value below 1.0D-13
> AO integral compression algorithm 1 Integral accuracy 1.0D-13
>
> 34690.564 MB (compressed) written to integral file ( 29.9%)
>
> Node minimum: 8523.612 MB, node maximum: 8786.018 MB
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 3929854512. BUFFER
> LENGTH: 32768
> NUMBER OF SEGMENTS: 124 SEGMENT LENGTH: 31999984 RECORD
> LENGTH: 131072
>
> Memory used in sort: 32.16 MW
>
> ERROR WRITING 32768 WORDS AT OFFSET 1343291392. TO FILE24
> IMPLEMENTATION=eaf FILE HANDLE= 3 IERR= -1999
> ? Error
> ? I/O error
> ? The problem occurs in writew
>
> But i am defining 40 GB disk and
>
> > **, LiH full ci
> > memory,5000, m
> > file,2,/home/gperiyas/wfu/trp.wfu
> > gprint,orbitals,basis,civector,distance
> > geomtyp=xyz
> > geometry
> > 51
> > trpacat four state
> > C -3.56570932 -0.28531217 0.30964996
> > C -4.13828839 0.45362487 -0.76346713
> > C -4.88075743 -0.15753320 -1.77838521
> > C -5.05038340 -1.53424931 -1.71129820
> > C -4.49434633 -2.28575935 -0.65877112
> > C -3.75677930 -1.67632228 0.34585996
> > C -2.89349930 0.66368292 1.16259502
> > C -3.08509835 1.89609001 0.58668798
> > H -5.31396349 0.41677784 -2.58930827
> > H -5.62024244 -2.03899636 -2.48305426
> > H -4.64223632 -3.35933044 -0.63843512
> > H -3.32875125 -2.27313331 1.14319002
> > H -2.73893034 2.86275809 0.92154500
> > N -3.82364740 1.78456198 -0.57500612
> > C -4.24556346 2.88085406 -1.42494518
> > H -3.82003045 3.80861314 -1.04374515
> > H -3.89639643 2.73515906 -2.45129226
> > H -5.33584354 2.97511603 -1.43481218
> > C -2.13887123 0.40944292 2.43507512
> > H -2.17140526 1.30142799 3.06534717
> > H -2.61331724 -0.39610915 3.00626716
> > C -0.63543910 0.04796994 2.26947011
> > C 0.09428092 1.14460304 1.49635605
> > H -0.18708507 0.06325095 3.26762918
> > C 0.00768399 -1.59571017 0.45547797
> > C 0.30661198 -0.41444307 -0.47119811
> > H -0.60966809 -0.28163409 -1.06423115
> > N -0.41024505 -1.28025116 1.70673506
> > H -0.63552804 -2.08001323 2.28424611
> > N 0.58674297 0.80778903 0.28065995
> > H 1.07383499 1.55522310 -0.19668708
> > O 0.21779090 2.25808313 1.98576409
> > O 0.11195803 -2.75037126 0.06870194
> > C 1.44748608 -0.74454607 -1.45636918
> > H 1.14863108 -1.65567414 -1.97743822
> > H 1.47918206 0.04918400 -2.21037824
> > C 2.80813919 -0.91071804 -0.84128113
> > C 3.28900726 -2.02901811 -0.20765908
> > C 3.86889124 0.06644906 -0.80491413
> > H 2.79816124 -2.97316620 -0.03053507
> > C 4.96645134 -0.52762095 -0.12513708
> > N 4.58063935 -1.80335606 0.22785595
> > H 5.15168441 -2.47375210 0.71406198
> > C 6.17024842 0.14835613 0.08503194
> > C 6.27413639 1.44431023 -0.40171110
> > H 7.19500646 1.99686830 -0.25465809
> > C 5.20427429 2.05232825 -1.08641015
> > H 5.32016925 3.06401833 -1.45811518
> > C 4.01004222 1.37704217 -1.29168717
> > H 6.99704247 -0.32002688 0.60803498
> > H 3.20215914 1.85941218 -1.83289421
> > end
> > basis=6-31+G*
> > cartesian
> > {hf;
> > print,orbitals=9;
> > orbital,2100.2}
> >
> >
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