11187
October 29, 2012, 7:39am
1
Dear lammps-users:
Recently I change a computer and begin to use the newly version of LAMMPS. But I find that my simulation which used to be valid cannot run.
It shows: ERROR: Illegal pair_style command(pair_morse.cpp:155)
Here is my pair_style:
pair_style hybrid eam morse 9.025 lj/cut/coul/long/tip4p 1 2 1 1 0.1546 14.0 lj/cut 7.0
Could you help me to find out what’s wrong with my script? Thank you so much!
Susie
The syntax for tip4p pair styles has changed. Axel
11187
October 29, 2012, 9:25am
3
Axel,
Could you please point out the change. I am so sorry that I still couldn’t find the changes.
Suise
Axel,
Could you please point out the change. I am so sorry that I still couldn't
find the changes.
when upgrading to a newer version of lammps
you should always have a look at
http://lammps.sandia.gov/bug.html
and search for all 'BACKWARD COMPATIBILITY' entries
in your case the 7 Oct 2012 patch applies, which
renames lj/cut/coul/long/tip4p to lj/cut/tip4p/long
since you use the old name in a hybrid pair potential,
specification, it is no longer recognized as a pair
style and thus lumped in with the morse potential
thus leading to the error from the morse pair style.
axel.
11187
November 15, 2013, 3:08pm
5
Hi,
I am doing md simulation on hcp Al2O3 using buckingham potential. The system temperature is very high when I run my program. Do you know what is wrong? Is it because of the potential parameters?
dimension 3
boundary p p p
units metal
newton on
atom_style full
read_data data.test
mass 1 16
mass 2 27
pair_style buck/coul/long 12.0 14.0
pair_coeff 1 1 91.55955 0.547148 32.32
pair_coeff 1 2 3411.118 0.244549 0
pair_coeff 2 2 0 0.1 0
kspace_style ewald 1.0E+4
velocity all create 596.0 376847 units box
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
timestep 0.001
min_style cg
minimize 1.0e-12 1.0e-12 1000 1000
fix 1 all nve
thermo 1
thermo_style custom step temp pe ke etotal
dump r1 all xyz 1000 relax.xyz
run 10000
Ewald initialization …
G vector (1/distance) = -0.0308308
estimated absolute RMS force accuracy = 12.24
estimated relative force accuracy = 0.85002
KSpace vectors: actual max1d max3d = 5 1 13
Memory usage per processor = 2.98837 Mbytes
Step Temp PotEng KinEng TotEng
12 596 -1533.2578 4.5453037 -1528.7125
13 626.48219 -1357.9618 4.7777715 -1353.184
14 714.03402 -1327.1224 5.4454723 -1321.6769
15 862.91453 -1328.2654 6.580887 -1321.6845
16 1063.8532 -1116.7976 8.1133152 -1108.6843
17 1311.6599 -998.66972 10.003176 -988.66654
18 1591.1149 -967.76846 12.134397 -955.63406
19 1872.9858 -969.94468 14.284043 -955.66064
20 2136.7939 -857.964 16.295935 -841.66806
21 2359.8737 -852.16207 17.997219 -834.16485
22 2529.6398 -959.95067 19.291915 -940.65876
23 2660.9475 -867.97324 20.293313 -847.67993
24 2758.9848 -756.16217 21.040979 -735.12119
25 2828.4219 -804.67147 21.570531 -783.10094
26 2878.4441 -761.50746 21.952018 -739.55545
27 2909.143 -896.75038 22.186138 -874.56424
28 2927.5002 -788.89198 22.326137 -766.56584
29 2946.3721 -661.55478 22.47006 -639.08472
30 2983.5271 -873.31714 22.753418 -850.56372
31 3026.011 -891.60954 23.077415 -868.53212
32 3067.1822 -845.41387 23.391401 -822.02247
33 3110.759 -826.26764 23.723732 -802.54391
34 3156.3288 -865.59797 24.071264 -841.52671
35 3208.0431 -743.01261 24.465655 -718.54695
36 3260.1917 -705.87106 24.863358 -681.00771
37 3311.0967 -823.30928 25.251577 -798.0577
38 3351.6706 -846.106 25.561008 -820.54499
39 3376.3284 -817.81387 25.749057 -792.06482
40 3376.8163 -960.37389 25.752778 -934.62111
Regards,
Susie
Hi,
I am doing md simulation on hcp Al2O3 using buckingham potential. The system temperature is very high when I run my program. Do you know what is wrong? Is it because of the potential parameters?
dimension 3
boundary p p p
units metal
newton on
atom_style full
read_data data.test
mass 1 16
mass 2 27
pair_style buck/coul/long 12.0 14.0
pair_coeff 1 1 91.55955 0.547148 32.32
pair_coeff 1 2 3411.118 0.244549 0
pair_coeff 2 2 0 0.1 0
kspace_style ewald 1.0E+4
velocity all create 596.0 376847 units box
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
timestep 0.001
min_style cg
minimize 1.0e-12 1.0e-12 1000 1000
fix 1 all nve
thermo 1
thermo_style custom step temp pe ke etotal
dump r1 all xyz 1000 relax.xyz
run 10000
Ewald initialization …
G vector (1/distance) = -0.0308308
estimated absolute RMS force accuracy = 12.24
estimated relative force accuracy = 0.85002
KSpace vectors: actual max1d max3d = 5 1 13
Memory usage per processor = 2.98837 Mbytes
Step Temp PotEng KinEng TotEng
12 596 -1533.2578 4.5453037 -1528.7125
13 626.48219 -1357.9618 4.7777715 -1353.184
14 714.03402 -1327.1224 5.4454723 -1321.6769
15 862.91453 -1328.2654 6.580887 -1321.6845
16 1063.8532 -1116.7976 8.1133152 -1108.6843
17 1311.6599 -998.66972 10.003176 -988.66654
18 1591.1149 -967.76846 12.134397 -955.63406
19 1872.9858 -969.94468 14.284043 -955.66064
20 2136.7939 -857.964 16.295935 -841.66806
21 2359.8737 -852.16207 17.997219 -834.16485
22 2529.6398 -959.95067 19.291915 -940.65876
23 2660.9475 -867.97324 20.293313 -847.67993
24 2758.9848 -756.16217 21.040979 -735.12119
25 2828.4219 -804.67147 21.570531 -783.10094
26 2878.4441 -761.50746 21.952018 -739.55545
27 2909.143 -896.75038 22.186138 -874.56424
28 2927.5002 -788.89198 22.326137 -766.56584
29 2946.3721 -661.55478 22.47006 -639.08472
30 2983.5271 -873.31714 22.753418 -850.56372
31 3026.011 -891.60954 23.077415 -868.53212
32 3067.1822 -845.41387 23.391401 -822.02247
33 3110.759 -826.26764 23.723732 -802.54391
34 3156.3288 -865.59797 24.071264 -841.52671
35 3208.0431 -743.01261 24.465655 -718.54695
36 3260.1917 -705.87106 24.863358 -681.00771
37 3311.0967 -823.30928 25.251577 -798.0577
38 3351.6706 -846.106 25.561008 -820.54499
39 3376.3284 -817.81387 25.749057 -792.06482
40 3376.8163 -960.37389 25.752778 -934.62111
Regards,
Susie
Hi,
I am doing md simulation on hcp Al2O3 using buckingham potential. The system
temperature is very high when I run my program. Do you know what is wrong?
Is it because of the potential parameters?
hard to say. can be many things.
dimension 3
boundary p p p
units metal
newton on
atom_style full
read_data data.test
mass 1 16
mass 2 27
pair_style buck/coul/long 12.0 14.0
pair_coeff 1 1 91.55955 0.547148 32.32
pair_coeff 1 2 3411.118 0.244549 0
pair_coeff 2 2 0 0.1 0
kspace_style ewald 1.0E+4
this looks very bad, too. you probably want 1.0e-4 (and better use
even smaller a number).
axel.