[molpro-user] RESTART: optimization task

[Grant Hill]

Dear Oleg,

Are you making file 2 permanent anywhere? I'm not sure how the job could be restarted without it.


Grant


On 21 Jul 2010, at 08:08, Ol Ga wrote:

> Dear Molpro Users and Developers,
> 
> I observed a problem with a RESTART capability of a molpro job: MOLPRO
> didn't make a restart of geometry optimization when I used mentioned
> below input. It starts usual calculation - freq. calculation, then
> opt.
> Would I ask you please how to overcome the situation? The calculation
> takes a lot of time but time-limit is a hard limit of a cluster (but
> freq. calculation passed with several geom. opt. cycles).
> 
> A restart file:
> 
> ***for molpro
> RESTART;
> memory, 500,m
> geomtyp=xyz
> geometry={
> 9
> 
> C              1.2161039424  -0.2039410323   0.5982856002
> C              2.0014322291  -0.2678446520  -0.5478486196
> H              2.7259403611   0.4959259713  -0.7623311408
> H              1.7916050225  -0.9833194730  -1.3218753720
> H              0.6492539822  -1.0679929648   0.8949804060
> H              1.5335932676   0.4278736078   1.4072982739
> O             -0.2716324651   0.9144777229   0.1781837837
> O             -1.8618804350  -0.5856308591   0.3288621744
> O             -1.2522679048   0.1780536793  -0.4556371056
> }
> basis={O=VDZ,C=VDZ,H=VDZ}
> {hf;wf,40,1,0,0}
> {multi,MAXIT=512;occ,24;closed,15;wf,40,1,0,0}
> {rs2с,maxit=512,maxit=512}
> FREQUENCIES,TASKREC=5500.2;
> {optg,root=2,gradient=1.d-3,MAXIT=100,method=QSD}
> --
> 
> A job aborted by time-scheduler:
> 
> ***for molpro
> memory, 500,m
> geomtyp=xyz
> geometry={
> 9
> 
> C              1.2161039424  -0.2039410323   0.5982856002
> C              2.0014322291  -0.2678446520  -0.5478486196
> H              2.7259403611   0.4959259713  -0.7623311408
> H              1.7916050225  -0.9833194730  -1.3218753720
> H              0.6492539822  -1.0679929648   0.8949804060
> H              1.5335932676   0.4278736078   1.4072982739
> O             -0.2716324651   0.9144777229   0.1781837837
> O             -1.8618804350  -0.5856308591   0.3288621744
> O             -1.2522679048   0.1780536793  -0.4556371056
> }
> basis={O=VDZ,C=VDZ,H=VDZ}
> {hf;wf,40,1,0,0}
> {multi,MAXIT=512;occ,24;closed,15;wf,40,1,0,0}
> {rs2с,maxit=512,maxit=512}
> FREQUENCIES,TASKREC=5500.2;
> {optg,root=2,gradient=1.d-3,MAXIT=100,method=QSD}
> ---
> 
> 
> Sincerely,
> PhD student Oleg Gadzhiev
> 
> PS: I have read in the list about problems with restarts. i hope my
> case can be successfully passed.
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