# Restarting Calculations from rwf Files – Gaussian

Having a long calculation terminated just because it ran out of time in the queue is very frustrating; even more so if restarting it from the last accesible point is hard to do.

I have recently performed some particularly demanding calculation: Basis Set Superposition Error (BSSE) with the Counterpoise method and second order Moller-Plesset perturbation theory calculation (MP2). The calculation ran out of time but I was able to restart it because I had the rwf file! My input looked a bit like this:

#p mp2/GEN counterpoise=2 maxdisk=200GB

So here is how it works.

The very first line of your calculation gives you the process ID number which is not necessarily the same as the PID given by the queue system (in fact, is not the same because the latter corresponds to the submitted script, not the instructions in it i.e. your calculation)

```
Entering Gaussian System, Link 0=g09
Initial command:
/opt/SC/aplicaciones/g09-C.01/l1.exe /tmpu/joaqbf_g/joaqbf/Gau-38954.inp
-scrdir=/tmpu/joaqbf_g/joaqbf/
Entering Link 1 = /opt/SC/aplicaciones/g09-C.01/l1.exe PID= 38955.
```

(emphasis in red is mine)

This is the number you want to write down. You will need to find the corresponding rwf file (usually in your SCRATCH directory) as Gau-PID.rwf (in the aforementioned case, Gau-38955.rwf). If you are a bit paranoid like myself you want to copy and keep this file safe but be aware that these are very long files, in my case it was 175 GB long. Now you need to launch your calculation again with the following input:

%rwf=myfile.rwf %nosave %chk=myfile.chk Title Card # restart rest of input

You can add all other controls to the Link0 section such as %nprocshared or %mem according to your needs.

I’m pretty sure it should work for other kinds of calculations in which taking from the checkpoint file is not as easy, so if you run into this kind of problems, its worth the try.

Posted on October 13, 2015, in Computational Chemistry, Tricks, White papers and tagged checkpoint file, Computational Chemistry, read write file, Tricks. Bookmark the permalink. 7 Comments.

Is it possible to restart with additional parameters, for example

# restart CPHF(MaxInv=15000)

?

I haven’t had any luck with this.

I don’t think so. The restart option recovers the calculation from the read write file as it was. Depending on the calculation you’re doing you may want to first load the wavefunction with guess=read and then add more parameters, but don’t use the restart option.

If you provide more details I may be able to make a better suggestion.

Have a nice day!

Thanks a lot for a great overview of calculations gaussian, your post helped me a lot.

thats great one

http://goo.gl/tfeKBm

Does leaving the input file the same but including the %oldchk=$$$.chk. The copying over the chk file from the last job work? Does this work and if so is it limited to certain jobs.

I’m not sure I understand your question. Do you want to write over an old chk file or not? you can use these options:

%chk=oldfilename.chk

%NoSave

this will use the previous chk file in your new calculation but leave it unchanged after the new calculation is done. You will not have access to all the data for the new calculation except for that in the log file.

I hope this helps

Dear Joaquim,

thanks for your explanations, they are always very useful.

I am trying to perform a single point energy calculation at CCSD(T)/aug-cc-pVQZ level of Alkyl radical with G09. I run my calculations with a cluster that allows me to run computations for 96 hours maximum, but when I run out of time, I need to restart them. I have tried your method but every time I try to restart I get the following error message:

Intra-link restart file has length 1070 expected 106.

SetILR is confused about IRwILR.

Error termination via Lnk1e in /apps/applications/gaussian/G09.D01/2/default/g09/l913.exe at Sun Aug 20 23:35:07 2017.

After this error message, if I try to restart again (simply by repeating the same restart attempt) it runs, but if I check the convergence I can see it did not restart from where it was previously and the E(CORR) value different and more distant from the convergence.

Examples:

log file before my calculation ran out of time in the cluster.

Iteration Nr. 6

**********************

DD1Dir will call FoFJK 3 times, MxPair= 70

NAB= 105 NAA= 0 NBB= 0 NumPrc= 24.

DE(Corr)= -0.91612505 E(CORR)= -194.95762662 Delta=-2.96D-05

NORM(A)= 0.11537662D+01

First iteration after restart:

Iteration Nr. 1

**********************

DD1Dir will call FoFJK 2 times, MxPair= 106

NAB= 105 NAA= 0 NBB= 0 NumPrc= 16.

FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F

IRaf= 990000000 NMat= 106 IRICut= 132 DoRegI=T DoRafI=T ISym2E= 2.

FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0

NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T

wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0

NMat0= 106 NMatS0= 0 NMatT0= 53 NMatD0= 106 NMtDS0= 0 NMtDT0= 0

Integrals replicated using symmetry in FoFCou.

MP4(R+Q)= 0.33372292D-01

E3= -0.90312015D-01 EUMP3= -0.19501553117D+03

E4(DQ)= -0.64362779D-02 UMP4(DQ)= -0.19502196745D+03

E4(SDQ)= -0.13244209D-01 UMP4(SDQ)= -0.19502877538D+03

DE(Corr)= -0.90945857 E(Corr)= -194.95096014

NORM(A)= 0.11503023D+01

Have you ever faced this problem? I appreciate you attention.

Best regards,

Diogo