dihedral_style nharmonic regd

Hi all,

I want to use “dihedral_style nharmonic” for torsional potential in my simulations by using LAMMPS, the command that given in manual to specify this dihedral
-style was “dihedral_style nharmonic”, but if I try with this command I am getting the following error,
“ERROR: Invalid dihedral style (…/force.cpp:406)”

I have searched for the definition of this dihedral style in source codes “dihedral_nharmonic.cpp” and ‘dihedral_nharmonic.h’ and have found that it is defined as “DihedralStyle(n/harmonic,DihedralNHarmonic)”. i.e “n/harmonic” instead of “nharmonic”.

then have tried with “dihedral_style n/harmonic” with this change I was able to overcome the above error message, but the job is killing immediately with the following error message:
LAMMPS (2 Apr 2013)
Scanning data file …
4 = max bonds/atom
6 = max angles/atom
12 = max dihedrals/atom
Reading data file …
orthogonal box = (-27.279 -48.4891 -17.5932) to (27.2788 48.4891 17.5936)
1 by 1 by 1 MPI processor grid
6016 atoms
5488 bonds
10176 angles
11664 dihedrals
Finding 1-2 1-3 1-4 neighbors …
4 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
12 = max # of 1-4 neighbors
14 = max # of special neighbors
[rahman:04372] *** Process received signal ***
[rahman:04372] Signal: Segmentation fault (11)
[rahman:04372] Signal code: Address not mapped (1)
[rahman:04372] Failing at address: (nil)
[rahman:04372] [ 0] /lib64/libpthread.so.0() [0x347fe0f500]
[rahman:04372] [ 1] /lib64/libc.so.6() [0x347fb32d5f]
[rahman:04372] [ 2] lmp_openmpi(_ZN9LAMMPS_NS5Force7numericEPc+0x16) [0x6a9286]
[rahman:04372] [ 3] lmp_openmpi(_ZN9LAMMPS_NS17DihedralNHarmonic5coeffEiPPc+0x129) [0x5a5739]
[rahman:04372] [ 4] lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xc7f) [0x6d98cf]
[rahman:04372] [ 5] lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x616) [0x6da1f6]
[rahman:04372] [ 6] lmp_openmpi(main+0x49) [0x6e72e9]
[rahman:04372] [ 7] /lib64/libc.so.6(__libc_start_main+0xfd) [0x347fa1ecdd]
[rahman:04372] [ 8] lmp_openmpi() [0x498919]
[rahman:04372] *** End of error message ***
Segmentation fault (core dumped)

I thought It might be because of not installing USER-MISC package properly, but other dihedral styles, for example fourier, quadratic and cosine/shift/exp,
in USER-MISC package are working fine.

Can anybody please help me in this regard.

Thank you in advance

Hi all,

                I want to use "dihedral_style nharmonic" for torsional
potential in my simulations by using LAMMPS, the command that given in
manual to specify this dihedral
-style was "dihedral_style nharmonic", but if I try with this command I am
getting the following error,
"ERROR: Invalid dihedral style (../force.cpp:406)"
I have searched for the definition of this dihedral style in source codes
"dihedral_nharmonic.cpp" and 'dihedral_nharmonic.h' and have found that it
is defined as "DihedralStyle(n/harmonic,DihedralNHarmonic)". i.e
"n/harmonic" instead of "nharmonic".

yup. this is inconsistent.

then have tried with "dihedral_style n/harmonic" with this change I was
able to overcome the above error message, but the job is killing immediately
with the following error message:
LAMMPS (2 Apr 2013)

before reporting a possible bug, please always check:
http://lammps.sandia.gov/bug.html
as you can see, with the very latest patch, there was a bugfix to the
n/harmonic dihedral style, which will likely fix the problem that you
are seeing.

axel.

Changed the name to agree with the doc page,
namely nharmonic instead of n/harmonic.

For the crash issue, check the newest version.
If that still crashes then please post a simple
input script that has the problem.

Steve