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Added gradgradflag option to compute mliap

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This commit is contained in:
Aidan Thompson
2020-07-07 20:28:18 -06:00
parent 6bf329098e
commit 06a199f7d0
13 changed files with 314 additions and 50 deletions
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2
examples/mliap/in.mliap.quadratic.compute
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@ -69,7 +69,7 @@ variable db_2_100 equal c_db[2][100]
# set up compute snap generating global array
compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic 2 21
compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic 2 21 gradgradflag 0
fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.dat mode vector
thermo 100

2
examples/mliap/in.mliap.snap.compute
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@ -69,7 +69,7 @@ variable db_2_25 equal c_db[2][25]
# set up compute snap generating global array
compute snap all mliap descriptor sna compute.mliap.descriptor model linear 2 6
compute snap all mliap descriptor sna compute.mliap.descriptor model linear 2 6 gradgradflag 1
fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector
thermo 100