Metadynamics does not produce HILLSPOT or REPORT files

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chandraveer
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Metadynamics does not produce HILLSPOT or REPORT files

#1 Post by chandraveer » Wed Jun 06, 2018 12:13 am

Hello, I am running VASP 5.3 and have been trying to run metadynamics, but cannot seem to produce HILLSPOT or REPORT files just to see if I am indeed producing a bias. I tried both andersen and now Nose-Hoover thermostat. Just for test case I have reduce the HILLS_BIN to 2, and NSW to 5, which if I understand correctly means Gaussians will be deposited for bias potential every two MD steps and total 5 MD steps will take place so should produce 2 depositions (I am not worried about suitability of these parameters, just want to see some output). The MD simulation seems to run fine with OUTCAR showing all 5 steps and no errors. However, I do not find any HILLSPOT file in the same working directory and cannot be sure if metadynamics is indeed running. I had tried one constraint and one bias for the ICONST file, now I am trying two biases. I would appreciate any help to see if I am making any obvious mistake. I am not using a PENALTYPLOT file for this initial run.

MY ICONST file is the following:
R 49 110 5
A 44 43 49 5

My INCAR file is the following:
System ='MD'
LCHARG = .FALSE. ; LWAVE = .FALSE.
PREC = Normal
LREAL= Auto
NCORE= 8
ALGO = very fast

IBRION = 0 ; NSW = 5 ; POTIM = 1.0
ISIF = 2
TEBEG = 500; TEEND = 500
SMASS = -1
MDALGO=21

#BMIX = 0.0001
MAXMIX = 40
ISYM = 0
NWRITE = 0
ISMEAR = 1; SIGMA = 0.172;
NELMIN=4
HILLS_H=0.01
HILLS_W=0.01
HILLS_BIN=2

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Re: Metadynamics does not produce HILLSPOT or REPORT files

#2 Post by admin » Wed Jun 06, 2018 6:54 am

LBLUEOUT = .TRUE.

chandraveer
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Re: Metadynamics does not produce HILLSPOT or REPORT files

#3 Post by chandraveer » Thu Jun 07, 2018 1:21 am

Hello, I tried adding this to the INCAR file and still did not get the output files, I also tried it on a different system with VASP 5.2 and same result of no HILLSPOT or REPORT

chandraveer
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Re: Metadynamics does not produce HILLSPOT or REPORT files

#4 Post by chandraveer » Fri Jul 06, 2018 9:54 pm

This is for anyone who is having the same problem, apparently you have to compile vasp with the -Dtbdyn tag for metadynamics to work so check that. For someone using an already installed copy of vasp, this might not be so obvious. That's what fixed it for us.

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