LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Ni-Fe ADP potential , ERROR: Lost atoms: original 4000 current 3998 (../thermo.cpp:442)
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Ni-Fe ADP potential , ERROR: Lost atoms: original 4000 current 3998 (../thermo.cpp:442)


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 7 Aug 2017 11:09:53 -0400



On Mon, Aug 7, 2017 at 10:48 AM, Anil Mangla <anildcet@...24...> wrote:
Sir,
Parameter files is taken from NIST data base (https://www.ctcms.nist.gov/potentials/Ni.html#Fe-Ni) and was modified by interpolating the data ,to have values at required data points.

Units for Metal style are , angstroms for distance and eV for energy, which are same to units, mentioned in force filed data points.

Now, if we consider, units is not a problem, then what should I do, to solve the problem of bad force filed parameters.  


​look up the publication describing the potential parameters and try to reproduce the calculations in the paper.
please note, that what you are asking about is less an issue of LAMMPS, but mostly an issue of correctly setting up MD simulations and validating them. you should discuss this with your adviser/supervisor. after all, it is quite difficult to have a look over your shoulder from an e-mail.

axel.​

 

On Mon, Aug 7, 2017 at 7:12 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:


On Mon, Aug 7, 2017 at 9:39 AM, Anil Mangla <anildcet@...24...> wrote:
Respected Sir,

I am working on adp potential, and created Fe-Ni.adp file myself.
While run, I have noticed that box size in decreasing substantially, and temperature is far from desired value 300.
How to resolve this issue?

​this sounds like you have bad force field parameters or not the correct units setting for those parameters.
axel.

 
Please advice.

Output.
Step Temp PotEng TotEng Press Volume Lx Ly Lz Xlo Xhi Ylo Yhi Zlo Zhi
       0      300   -1.064   -1.026 -2.145e+05 4.444e+04    35.42    35.42    35.42        0    35.42        0    35.42        0    35.42
     100     2647   -1.708   -1.366 -2.646e+05 3.655e+04    33.19    33.18    33.19    1.116    34.31    1.119     34.3    1.116    34.31
     200     3470   -2.543   -2.095 -1.766e+05 3.228e+04    31.84    31.82    31.86    1.793    33.63    1.799    33.62    1.781    33.64
     300     2781   -3.109   -2.749 -1.449e+05 2.893e+04    30.71    30.66    30.72    2.355    33.07     2.38    33.04    2.353    33.07
     400     2118   -3.532   -3.258 -1.4e+05 2.633e+04    29.78    29.69    29.78     2.82     32.6    2.868    32.55     2.82     32.6
     500     1637   -3.844   -3.632 -1.415e+05 2.415e+04    28.94    28.82    28.95    3.243    32.18    3.299    32.12    3.235    32.19
     600     1322    -4.08   -3.909 -1.439e+05 2.227e+04    28.16    28.06    28.19    3.633    31.79    3.682    31.74    3.618     31.8
     700     1144   -4.276   -4.128 -1.586e+05 2.054e+04    27.39    27.33    27.44    4.015    31.41    4.045    31.38     3.99    31.43
     800     1045   -4.448   -4.313 -1.575e+05 1.901e+04    26.66    26.66    26.74    4.379    31.04     4.38    31.04     4.34    31.08
     900    939.8   -4.597   -4.476 -1.711e+05 1.761e+04    25.96    26.02    26.08    4.733    30.69    4.702    30.72    4.671    30.75
    1000    823.3   -4.724   -4.617 -1.937e+05 1.631e+04    25.26     25.4    25.42    5.079    30.34    5.011    30.41    4.999    30.42
    1100    777.3   -4.846   -4.746 -2.058e+05 1.508e+04    24.58    24.78    24.76    5.421       30    5.323     30.1    5.329    30.09
    1200    722.7   -4.955   -4.861 -2.314e+05 1.396e+04    23.94    24.17    24.13     5.74    29.68    5.626     29.8    5.647    29.77
    1300    707.7   -5.062   -4.971 -2.533e+05 1.291e+04    23.32    23.55     23.5    6.049    29.37    5.936    29.49     5.96    29.46
    1400    703.2   -5.169   -5.078 -2.712e+05 1.194e+04    22.74    22.93     22.9     6.34    29.08    6.246    29.18    6.262    29.16
    1500    672.4   -5.268   -5.182 -2.938e+05 1.105e+04    22.17    22.31    22.33    6.626     28.8    6.554    28.87    6.547    28.87
    1600    676.9    -5.37   -5.283 -3.406e+05 1.021e+04    21.59     21.7    21.79    6.914    28.51    6.862    28.56    6.818     28.6
    1700    643.8   -5.463    -5.38 -3.413e+05     9445    21.03     21.1    21.29    7.198    28.22    7.161    28.26    7.066    28.36
    1800    617.3   -5.553   -5.473 -3.935e+05     8736    20.47    20.51    20.81    7.477    27.95    7.457    27.96    7.305    28.12
    1900    623.6   -5.646   -5.566 -4.377e+05     8067    19.91    19.92    20.34    7.755    27.67    7.751    27.67    7.542    27.88
    2000    617.2    -5.74    -5.66 -4.621e+05     7452    19.37    19.35    19.88    8.024     27.4    8.037    27.39    7.772    27.65
    2100    589.6   -5.829   -5.753 -5.224e+05     6881    18.85    18.79    19.42    8.286    27.14    8.314    27.11        8    27.42
    2200    547.6    -5.91   -5.839 -5.867e+05     6346    18.34    18.25    18.96     8.54    26.88    8.586    26.84    8.232    27.19
    2300    602.4   -6.006   -5.928 -7.232e+05     5832    17.83     17.7    18.47    8.795    26.63    8.859    26.56    8.474    26.95
    2400    679.2   -6.113   -6.025 -7.475e+05     5348    17.32    17.17    17.99    9.049    26.37    9.128    26.29    8.718     26.7
ERROR: Lost atoms: original 4000 current 3998 (../thermo.cpp:442)
Last command: run             3000


--
Regards
Anil Mangla
PhD. Scholar (Statistical Thermodynamics)
CHE,I.I.T.  Kanpur, India
8090162821

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...655....net
https://lists.sourceforge.net/lists/listinfo/lammps-users




--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.



--
Regards
Anil Mangla
PhD. Scholar (Statistical Thermodynamics)
CHE,I.I.T.  Kanpur, India
8090162821



--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.