Dear VASP Admin and users,
I'm trying to do metadynamics simulations. I installed VASP5.3.3 with -Dtbdyn option in CPP. But when I run the jobs it gets killed with the following error.
KCHF446R segmentation violation occurred.
KCHF446R segmentation violation occurred.
KCHF446R segmentation violation occurred.
KCHF446R segmentation violation occurred.
KCHF446R segmentation violation occurred.
KCHF446R segmentation violation occurred.
KCHF446R segmentation violation occurred.
KCHF446R segmentation violation occurred.
0x000000010170e218 DYNCONSTR%%LPROJ_OUT_STEP+0xba18
0x000000010170e218 DYNCONSTR%%LPROJ_OUT_STEP+0xba18
0x000000010170e218 DYNCONSTR%%LPROJ_OUT_STEP+0xba18
0x000000010170e218 DYNCONSTR%%LPROJ_OUT_STEP+0xba18
0x000000010170e218 DYNCONSTR%%LPROJ_OUT_STEP+0xba18
0x000000010170e218 DYNCONSTR%%LPROJ_OUT_STEP+0xba18
0x000000010170e218 DYNCONSTR%%LPROJ_OUT_STEP+0xba18
0x000000010170e218 DYNCONSTR%%LPROJ_OUT_STEP+0xba18
0x00000001016f0550 DYNCONSTR%%HILLS_METHOD_DIRECT+0x3010
0x00000001016f0550 DYNCONSTR%%HILLS_METHOD_DIRECT+0x3010
0x00000001016f0550 DYNCONSTR%%HILLS_METHOD_DIRECT+0x3010
0x00000001016f0550 DYNCONSTR%%HILLS_METHOD_DIRECT+0x3010
0x00000001016f0550 DYNCONSTR%%HILLS_METHOD_DIRECT+0x3010
0x00000001016f0550 DYNCONSTR%%HILLS_METHOD_DIRECT+0x3010
0x00000001016f0550 DYNCONSTR%%HILLS_METHOD_DIRECT+0x3010
My INCAR file
SYSTEM = M
IBRION = 0
POTIM = 1.0
PREC = medium
IWAVPR = 12
ALGO = Fast
LDIAG = .TRUE.
NELM = 40
NELMIN = 4
NELMDL = 0
EDIFF = 0.0001
LREAL= Auto
#
ISTART = 0
ICHARG = 2
NWRITE = 1
NSW = 50000
NBLOCK = 1
KBLOCK = 50000
# For temperatures close to Tm, increase SIGMA
ISMEAR = 0
SIGMA = 0.2
SMASS = 0
TEBEG = 500.0
TEEND = 500.0
NPAR = 8
# metadynamics tags
MDALGO = 21
HILLS_BIN = 10
HILLS_H = 0.01
HILLS_W = 0.01
STATUS = 5
LBLUEOUT=.TRUE.
#--------------- save memory--------------
ISYM = 0
LCHARG = .FALSE.
LELF = .FALSE.
LWAVE = .FALSE.
====================================
My ICONST file :
R 62 136 5
R 38 139 5
R 14 142 5
R 30 143 5
R 54 140 5
R 78 137 5
R 46 141 5
R 22 144 5
R 70 138 5
R 14 121 0
R 38 103 0
R 54 109 0
R 30 127 0
R 78 91 0
R 22 133 0
R 46 115 0
R 62 85 0
=======================================
If anyone can guess what is the problem and how I can solve it. Without ICONST file it run with same executable.
TIA.
Best regards,
PS
Metadynamics does not run, error: DYNCONSTR%%HILLS_METHOD
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 15
- Joined: Tue Sep 02, 2014 5:18 am
- License Nr.: 5-183
-
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Re: Metadynamics does not run, error: DYNCONSTR%%HILLS_METHO
You are mixing the metadynamics (MDALGO = 21) with the calculation of the free-energy gradient.
Consult your computational model with the author of the metadynamics (Tomas Bucko).
Consult your computational model with the author of the metadynamics (Tomas Bucko).
-
- Newbie
- Posts: 15
- Joined: Tue Sep 02, 2014 5:18 am
- License Nr.: 5-183
Re: Metadynamics does not run, error: DYNCONSTR%%HILLS_METHO
Dear VASP Admin,
Thank you for your reply. But the same input files (MDALGO = 21 & LBLUEOUT=.TRUE.) work on other machines.
Best regards,
Pooja
Thank you for your reply. But the same input files (MDALGO = 21 & LBLUEOUT=.TRUE.) work on other machines.
Best regards,
Pooja