| units |
metal |
| boundary |
p p p |
| pair_style |
nnp dir ../../../../../n2p2/HDNNP_1 showew yes resetew yes maxew 7500 showewsum 33333
cflength 1.889726124626 cfenergy 0.036749322175655 emap "1:Cu" |
| pair_coeff |
* * 6.350126530836 |
| fix |
int all npt temp ${Ltemperature} ${Ltemperature} 0.1 z ${pressure} ${pressure} 1.0
fixedpoint 0.0 0.0 0.0 |
|
freeze fixsolid setforce 0 0 0 |
|
cooling all npt temp ${Ltemperature} ${Stemperature} 0.1 z ${pressure} ${pressure}
1.0 fixedpoint 0.0 0.0 0.0 |
|
NPAT1100 all npt temp ${Stemperature} ${Stemperature} 0.1 z ${pressure} ${pressure}
1.0 fixedpoint 0.0 0.0 0.0 |
|
Nve all nve |
| timestep |
0.003 ps |
|
0.003 ps |
|
0.003 ps |
|
0.003 ps |
| run |
${N_steps} |
|
100000 |
|
10 |
|
${N_steps} |