Dear all,
I used command :
fix 1 all nvt 1200 1200 0.1
fix 2 all deform 1 xy erate 0.0001 remap v units box
to do the shear transformation
and used:
thermo_style pxy
to output the shear pressure tensor in every 1000 steps, looks like the following data:
step Temp PotEng TotEng Press Pxy Pyz Pxz
8500000 1173.7818 -21251.971 -20645.23 -292.91765 958.70412 -1167.5353 -295.14245
8501000 1204.5979 -21262.333 -20639.663 -14.527777 -378.7411 -500.71024 -608.63673
8502000 1189.5524 -21277.387 -20662.494 -752.79207 1119.441 -606.30654 -65.883594
8503000 1221.7777 -21274.894 -20643.344 -1089.3421 428.60665 1417.0084 607.68505
8504000 1212.3456 -21293.602 -20666.926 -1883.1043 1206.7776 268.1898 -403.13787
8505000 1184.321 -21287.096 -20674.907 -1234.8631 238.91603 792.41293 1262.584
8506000 1188.1363 -21276.228 -20662.067 -1181.7765 447.10585 -75.708588 -182.75491
8507000 1160.3746 -21267.069 -20667.258 -574.67166 169.86158 -73.845599 280.43115
8508000 1213.0483 -21285.104 -20658.066 -1384.7824 226.90259 947.44552 605.73889
8509000 1202.7442 -21272.252 -20650.54 -511.10659 -1110.847 -611.18248 55.277843
8510000 1207.0475 -21280.211 -20656.275 -1941.1877 488.96585 -776.02866 652.01971
but the pxy are oscillated around 0, I want to know how can I get the shear stress from this data? time averange? and plot the shear stress-strain?
Thank very much!!
best regards,
Guan Pengfei,