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Changed the compute examples to expose effect of different list orderings

This commit is contained in:
Aidan Thompson 2020-07-02 14:43:48 -06:00
parent bf8043fdb8
commit cae9788d42
2 changed files with 10 additions and 10 deletions
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10
examples/snap/in.snap.compute
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@ -70,7 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*]
# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector
compute vbsum all reduce sum c_vb[*]
# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector
variable db_2_30 equal c_db[2][30]
variable db_2_25 equal c_db[2][25]
# set up compute snap generating global array
@ -82,14 +82,14 @@ thermo 100
# test output: 1: total potential energy
# 2: xy component of stress tensor
# 3: Sum(B_{000}^i, all i of type 2)
# 4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j)
# 5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2)
# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j)
# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2)
#
# followed by 5 counterparts from compute snap
thermo_style custom &
pe pxy c_bsum2[1] c_vbsum[60] v_db_2_30 &
c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10]
pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 &
c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10]
thermo_modify norm no
# dump mydump_db all custom 1000 dump_db id c_db[*]

10
examples/snap/in.snap.compute.quadratic
View File

@ -70,7 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*]
# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector
compute vbsum all reduce sum c_vb[*]
# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector
variable db_2_120 equal c_db[2][120]
variable db_2_100 equal c_db[2][100]
# set up compute snap generating global array
@ -80,16 +80,16 @@ fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector
thermo 100
# test output: 1: total potential energy
# 2: xy component of stress tensor
# 2: xz component of stress tensor
# 3: Sum(0.5*(B_{222}^i)^2, all i of type 2)
# 4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j)
# 5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2)
# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2)
#
# followed by 5 counterparts from compute snap
thermo_style custom &
pe pxy c_bsum2[20] c_vbsum[240] v_db_2_120 &
c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40]
pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 &
c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40]
thermo_modify norm no
# dump mydump_db all custom 1000 dump_db id c_db[*]