[molpro-user] Way to ignore error and continue calculations without exit?

[Andy May]

Chung,

In the case of convergence, the last iteration contains everything 
(integrals etc.) to continue on to perform a calculation with another 
method. This is not the case with some of the other errors, and these 
can not therefore be skipped.

One solution would be to write a short bash script to generate an input 
file for each geometry. If you have a cluster then of course this is 
faster since you can run several inputs at one time.

Best wishes,

Andy

On 19/06/12 14:37, Zhongqi JIN wrote:
> Hello all,
>
> I am using do loop to run a bunch of molpro calculations one after
> another in one job, i.e. change the bond length/atom distance
> repeatedly and calculate energy respectively. Sometimes, calculation
> with one specific bond length failed and the whole job stop and exit.
> I don't want them to stop when one of the calculations gives me an
> error. I want molpro to ignore or bypass this error, stopping just
> this calculation and continue to next bond length and finish the whole
> job.
>
> For the convergence error, I can use nocheck card to ignore the error.
>   But for other kind of error, such as “BASIS LINEARLY DEPENDENT OR
> WRONG S” or “Insufficient overlap”. I have no idea how to do bypass
> them.
>
> I have tried the STATUS, CLEAR and STATUS,IGNORE card, It did check
> the succeeded calculations and give me OK status but when the
> calculation failed it did not ignore the error and the job stop and
> exit again.
>
> I have searched google and several forum but no luck. I really need
> some help. Please help me!
>
> Thank you so much.
>
> Best Regards,
>
> Chung
>
> Attached my sample input file and Error message.
>
> ***,
> memory,150,M
> file,1,h3.int,new
> file,2,h3.wfc,new
>
> gthresh,energy=1.0d-12
> gthresh,twoint=1.0d-12
>
> geom={
> x,z
> noorient
> zmat
> x
> x2 x 1.0
> H3 x r x2 90
> H1 x 0.5*rh2 x2 90 H3 theta
> H2 x 0.5*rh2 x2 90 H1 180
> endz
> }
>
> basis={spdfg,h,aug-cc-pV5Z;c;}
> rh2v=[2.801] bohr
> thetav=[0.0] deg
> rv=[2.9,2.7,2.5,2.3,2.1] bohr
>
> do j=1,#thetav
>
> theta=thetav(j)
>
> do i=1,#rh2v
>
> rh2=rh2v(i)
>
> do k=1,#rv
> r=rv(k)
>
> {multi
> maxiter,100;
> start,atdens;
>
> config;
> occ,3,0,0,0
> closed,0,0,0,0
> wf,3,1,1;state,2;
> natorb,2143.2,ci,print=5}
>
> {ci,nocheck
> maxiter,100;
> state,1,2;
> occ,3,0,0,0
> closed,0,0,0,0
> core,0,0,0,0
> wf,3,1,1
> natorb,3100.2,print=5
> }
> status,multi,ci,clear;
> enddo; enddo; enddo
> ---
>
>   ? Error
>   ? Insufficient overlap
>   ? The problem occurs in cihdia
>
>   GA ERROR fehler on processor   0
> tmp = /home/yunchung/pdir//share/apps/molpro/molpro2006.1/bin/molprop_2006_1_i8_x86_64_tcgmsg.exe.p
>   Creating: host=compute-2d-0-7.local, user=yunchung,
>             file=/share/apps/molpro/molpro2006.1/bin/molprop_2006_1_i8_x86_64_tcgmsg.exe,
> port=57208
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