I am working on the DFT and ab initio study of organic molecules.If suppose Go3 job is running and in between light becomes off, Then how to restart the job.
Look up: "%Chk=file.chk guess=read geom=checkpoint" in the online-manual. Not every job can be restarted, though.
By using laptop for calculation of Gaussian GO3W speed of calculation is less where as by computer speed is high.
This is confirmed by doing the calculation.
Try
#P Restart
in route section of job without any keywords.
Before restarting backup for any case rwf-file, chk-file and out-file.
See also http://www.gaussian.com/g_tech/g_ur/k_restart.htm
Dear Nirwan
Every job can't be restarted by using geom=checkpoint guess=read.If this doesn't work, then you can use the the keyword opt=restart in the route section. It will the restore the state of your job from where it is terminated. And also if you have opt =readfreeze in the route section then you can use (opt=readfreeze,restart).
hello,
I'm optimizing a transition state and the opt=restart keyword doesn't work. Indeed, my number of steps pops up at 100 right at the beginning, so the optimization fails at first step. What am I supposed to do?
Best regards.
Shashi Kumar Sergey A Vyrko Théophile Gaudin
Hello,
I started a calculation with input
%mem=9GB
%nproc=6
%rwf=p1.rwf
%nosave
%chk=p1.chk
#p b3lyp/6-31G(d) TD=(root=1) opt freq
So this calculation was going smoothly. So the geometry got optimized and frequency calculation was running. Unfortunately due to power failure the calculation get stooped. Now i had its chk and rwf files.
So its an excited state geom optimization and frequency calculation.
So please suggest me whether
1) Whether I restart my calculation from beginning.
2) Or I restart my calculation.
If i have to restart the calculation.
Kindly suggest me the input restarting my calculation.
Thanks
Paras Kumar
According to https://gaussian.com/restart/ (see tab Examples)
the following input file will restart your failed job:
%mem=9GB
%nproc=6
%RWF=p1.rwf
%NoSave
%Chk=p1.chk
#P Restart
No other keywords are required in the route section, and no other input is needed.
For comprehensive details,
http://www.ccl.net/cca/documents/dyoung/topics-orig/checkpoint.html
1. Load the terminated .CHk file in Gaussian09W window by File>open>filelocation of .chk file
Follow the next popup window
2. In %Section, type the %CHK=(your file location).chk,
For example:
%CHK=C:\Users\XYZ\Desktop\DFT-aniline.chk
3. In Route section, type the calculation parameters with code 'Restart',
For example a HF calculation with geometry optimization followed by frequency calculation:
#Opt= Restart freq hf/6-311++g(2d,p) geom=connectivity
4. Press the RUN option of Gaussian09W
Program will restart ....
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