Hi!
I don’t understand how runstruct_vasp works.
I am running atat at a supercomputer cluster. When I enter a subdirectory, like 0, and type "runstruct_vasp &". It creats the input for vasp and submit two jobs together, one for relaxation and one for static calculation. Immediately I get: #cp: cannot stat OSZICAR': No such file or directory #cp: cannot stat OUTCAR’: No such file or directory #cp: cannot stat CONTCAR': No such file or directory #cp: cannot stat CONTCAR’: No such file or directory #cp: cannot stat OSZICAR': No such file or directory #cp: cannot stat OUTCAR’: No such file or directory #cp: cannot stat CONTCAR': No such file or directory #cp: cannot stat DOSCAR’: No such file or directory #unable to open OSZICAR or OSZICAR.static
#[2]+ Done runstruct_vasp
When the jobs are finished, I type "runstruct_vasp -ex", I can get energy file written.
I have two questions:
It seems to me that the static calculation uses the same initial POSCAR with relaxation calculation. I think the script has overcome this, but I don’t know how?
How can I get everything done by typing "runstruct_vasp &" once. How should I modify the setting to do this?
After the relaxation job is done it copies CONTCAR to POSCAR
Normally, runstruct_vasp does the "-ex" step automatically by default. It looks like the "extract step (-ex)" in your case is attempted before the job is completed. I think you’re better off putting the runstruct_vasp command within the job/batch script. That way it will extract after the job is done (don’t put a "&" after the whatever is calling vasp). Or perhaps just add runstruct_vasp -ex at the end of your job/batch script.
The problem was solved by putting runstruct_vasp command in the job script.
Now it copies contcar after relaxation to poscar for static calculation.
Thanks!
I found an empty error file was also created together with energy.
Since the calculations were going well. The outputs seem all right. I removed error file manually.
Do you know what is going wrong?
best,
here are the scripts
job script
#!/bin/bash #SBATCH --account=matter4 #SBATCH --time=00:29:00 #SBATCH --nodes=2 #SBATCH --mem=2000 #SBATCH -J test
runstruct_vasp #end of script
.ezvasp.rc
#!/bin/csh #enter name of vasp executable here
set VASPCMD="mpprun /software/apps/vasp/5.3.5-01Apr14/default/vasp-half" #enter the directories containing the pseudopotentials here
set POTLDA="/software/apps/vasp/Potentials/4.6/PAW/LDA"
set POTGGA="/software/apps/vasp/Potentials/4.6/PAW/GGA"
set POTPAWLDA="/software/apps/vasp/Potentials/5.2/PAW/LDA"
set POTPAWGGA="/software/apps/vasp/Potentials/5.2/PAW/PBE"
set POTPAWPBE="/software/apps/vasp/Potentials/5.2/PAW/PBE"
