Hello!
I was just wondering if it's normal that I don't see MDALGO setting when I grep it in OUTCAR?
For example, if i type 'grep MDALGO OUTCAR' it doesn't show me anything.
This is the INCAR file I'm using for my simulation :
#elecronic degrees of freedom
ENCUT = 400
PRECT = Normal
ALGO = Fast
LREAL = A
ISMEAR = 0
SIGMA = 0.1
EDIFF = 1E-05
EDIFFG = -0.05
IVDW = 12
#technical flags, update when changing number of cores
NELM = 600
#NELMIN = 6
LCHARG = .FALSE.
LWAVE = .FALSE.
#NWRITE = 0
#MD
MDALGO = 1
ISYM = 0
POTIM = 0.25 # 3 femtoseconds
ANDERSEN_PROB = 0.1
IBRION = 0
ISIF = 2
NSW = 3000
TEBEG = 1000 # start temperature
TEEND = 1000 # Final temperature
SMASS = 1 #Canonical (Nose-Ahoover) thermostat
Thank you very much!!
MDALGO in INCAR for AIMD
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marie-therese.huebsch
- Full Member
- Posts: 211
- Joined: Tue Jan 19, 2021 12:01 am
Re: MDALGO in INCAR for AIMD
Hi,
No, it is not normal. There should be two places: once at the beginning of OUTCAR when the INCAR is read and once below the heading "MD-specific parameters".
If you need further help, please add the input and main output files. It is best if you replace the system with a smaller system so that we can reproduce the issue without much computational effort.
Marie-Therese
No, it is not normal. There should be two places: once at the beginning of OUTCAR when the INCAR is read and once below the heading "MD-specific parameters".
If you need further help, please add the input and main output files. It is best if you replace the system with a smaller system so that we can reproduce the issue without much computational effort.
Marie-Therese
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exk301
- Newbie
- Posts: 17
- Joined: Thu Jan 28, 2021 12:46 am
Re: MDALGO in INCAR for AIMD
Hi Marie,
I'm attaching the example calculation with input/output files here. I don't see any MD parameters in my OUTCARA file so i 'm afraid if my MD did not run.
Thank you for your help!
I'm attaching the example calculation with input/output files here. I don't see any MD parameters in my OUTCARA file so i 'm afraid if my MD did not run.
Thank you for your help!
You do not have the required permissions to view the files attached to this post.
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marie-therese.huebsch
- Full Member
- Posts: 211
- Joined: Tue Jan 19, 2021 12:01 am
Re: MDALGO in INCAR for AIMD
Hi,
I see that there is no information about MDALGO in your OUTCAR file, and in fact, the whole section starting with "INCAR:" is empty. From your OUTCAR, I see 73 ionic steps, so it seems your MD simulation ran. REPORT is the main output file for an MD run. In the INCAR, you specified NSW=60000, so it seems your calculation was terminated prematurely. You may actually consider splitting your calculation into smaller parts. 60000 is rather high.
I have started the same INCAR file with the latest version of VASP and see MDALGO = 1 printed twice to the OUTCAR file. As you are using a very old version of VASP (vasp.5.4.4), I haven't tried to reproduce it with that version. I hope you understand we cannot offer full support for such an old version. You may consider getting the latest version of VASP.
Marie-Therese
I see that there is no information about MDALGO in your OUTCAR file, and in fact, the whole section starting with "INCAR:" is empty. From your OUTCAR, I see 73 ionic steps, so it seems your MD simulation ran. REPORT is the main output file for an MD run. In the INCAR, you specified NSW=60000, so it seems your calculation was terminated prematurely. You may actually consider splitting your calculation into smaller parts. 60000 is rather high.
I have started the same INCAR file with the latest version of VASP and see MDALGO = 1 printed twice to the OUTCAR file. As you are using a very old version of VASP (vasp.5.4.4), I haven't tried to reproduce it with that version. I hope you understand we cannot offer full support for such an old version. You may consider getting the latest version of VASP.
Marie-Therese