Dear Lammps users,
I am having trouble in using the "compute displace/atom" command. I need
to use this command instead of "compute msd" because of the formulas I
evaluate. A strange thing happens when I use displace/atom after a
previous run in the same script.
In my script, I have:
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run 2000
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run 500
compute displace all displace/atom
compute dLi Li reduce ave c_displace[4]
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thermo_style custom step temp pe etotal press &
v_msdLi v_FsLi v_ngpLi c_dLi
run 5000
The output is:
Step Temp PotEng TotEng Press msdLi FsLi ngpLi dLi
2500 1303.6736 -135361.48 -133808.63 -3612.6587 2323.4818
-0.85809684 -0.096419265 41.86742
2510 1285.3588 -135367.18 -133836.14 -3104.6632 2323.7993
-0.81168202 -0.096068681 41.868573
2520 1306.9944 -135386.69 -133829.88 -2825.3143 2322.8306
-0.74960054 -0.10368717 41.867775
2530 1295.8183 -135393.62 -133850.12 -1723.3871 2322.8236
-0.71062101 -0.10399987 41.86948
2540 1283.8128 -135393.51 -133864.31 -3933.8362 2333.5018
-0.68022413 -0.098558386 41.870724
Should the "dLi" value be zero at 2500 instead of 41.86742?? Conversely,
if I remove the previous runs, the displacement is zero as expected.
I am using the 5-jun version of lammps and this problem was absent in the
15-jan version. What could be the problem??
Thanks for your help!
Luis