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Now we have a test for the signedness of the walls (#1130)
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Co-authored-by: Daniele Rapetti <[email protected]>
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@Iximiel
Iximiel and Iximiel authored Oct 10, 2024
1 parent 430fce6 commit 9462399
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12 changes: 12 additions & 0 deletions regtest/basic/rt-WALLS-sign/COLVAR.reference
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#! FIELDS time p.x uw1.bias lw1.bias uw2.bias lw2.bias uw3.bias lw3.bias uw4.bias lw4.bias uw1.force2 lw1.force2 uw2.force2 lw2.force2 uw3.force2 lw3.force2 uw4.force2 lw4.force2
0.000000 -5.000000 0.000000 5.000000 0.000000 25.000000 0.000000 125.000000 0.000000 625.000000 0.000000 1.000000 0.000000 100.000000 0.000000 5625.000000 0.000000 250000.000000
1.000000 -4.000000 0.000000 4.000000 0.000000 16.000000 0.000000 64.000000 0.000000 256.000000 0.000000 1.000000 0.000000 64.000000 0.000000 2304.000000 0.000000 65536.000000
2.000000 -3.000000 0.000000 3.000000 0.000000 9.000000 0.000000 27.000000 0.000000 81.000000 0.000000 1.000000 0.000000 36.000000 0.000000 729.000000 0.000000 11664.000000
3.000000 -2.000000 0.000000 2.000000 0.000000 4.000000 0.000000 8.000000 0.000000 16.000000 0.000000 1.000000 0.000000 16.000000 0.000000 144.000000 0.000000 1024.000000
4.000000 -1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 4.000000 0.000000 9.000000 0.000000 16.000000
5.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6.000000 1.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 4.000000 0.000000 9.000000 0.000000 16.000000 0.000000
7.000000 2.000000 2.000000 0.000000 4.000000 0.000000 8.000000 0.000000 16.000000 0.000000 1.000000 0.000000 16.000000 0.000000 144.000000 0.000000 1024.000000 0.000000
8.000000 3.000000 3.000000 0.000000 9.000000 0.000000 27.000000 0.000000 81.000000 0.000000 1.000000 0.000000 36.000000 0.000000 729.000000 0.000000 11664.000000 0.000000
9.000000 4.000000 4.000000 0.000000 16.000000 0.000000 64.000000 0.000000 256.000000 0.000000 1.000000 0.000000 64.000000 0.000000 2304.000000 0.000000 65536.000000 0.000000
10.000000 5.000000 5.000000 0.000000 25.000000 0.000000 125.000000 0.000000 625.000000 0.000000 1.000000 0.000000 100.000000 0.000000 5625.000000 0.000000 250000.000000 0.000000
1 change: 1 addition & 0 deletions regtest/basic/rt-WALLS-sign/Makefile
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include ../../scripts/test.make
11 changes: 11 additions & 0 deletions regtest/basic/rt-WALLS-sign/config
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type=driver
arg="--plumed plumed.dat --ixyz trajectory.xyz"


function plumed_regtest_before() {
for x in {-5..5}; do
echo "1"
echo "100 100 100"
echo "C $x 0 0"
done > trajectory.xyz
}
12 changes: 12 additions & 0 deletions regtest/basic/rt-WALLS-sign/der.reference
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#! FIELDS time parameter uw1.bias lw1.bias uw2.bias lw2.bias uw3.bias lw3.bias uw4.bias lw4.bias
0.000000 0 0.000 -1.000 0.000 -10.000 0.000 -75.000 0.000 -500.000
1.000000 0 0.000 -1.000 0.000 -8.000 0.000 -48.000 0.000 -256.000
2.000000 0 0.000 -1.000 0.000 -6.000 0.000 -27.000 0.000 -108.000
3.000000 0 0.000 -1.000 0.000 -4.000 0.000 -12.000 0.000 -32.000
4.000000 0 0.000 -1.000 0.000 -2.000 0.000 -3.000 0.000 -4.000
5.000000 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
6.000000 0 1.000 0.000 2.000 0.000 3.000 0.000 4.000 0.000
7.000000 0 1.000 0.000 4.000 0.000 12.000 0.000 32.000 0.000
8.000000 0 1.000 0.000 6.000 0.000 27.000 0.000 108.000 0.000
9.000000 0 1.000 0.000 8.000 0.000 48.000 0.000 256.000 0.000
10.000000 0 1.000 0.000 10.000 0.000 75.000 0.000 500.000 0.000
13 changes: 13 additions & 0 deletions regtest/basic/rt-WALLS-sign/plumed.dat
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p: POSITION ATOM=1 NOPBC

uw1: UPPER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=1
lw1: LOWER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=1
uw2: UPPER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=2
lw2: LOWER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=2
uw3: UPPER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=3
lw3: LOWER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=3
uw4: UPPER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=4
lw4: LOWER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=4

PRINT ARG=p.x,*.bias,*.force2 FILE=COLVAR
DUMPDERIVATIVES ARG=*.bias FILE=der FMT=%04.3f

1 comment on commit 9462399

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Found broken examples in automatic/a-masterclass-22-09.txt
Found broken examples in automatic/a-masterclass-22-11.txt
Found broken examples in automatic/a-masterclass-22-12.txt
Found broken examples in automatic/performance-optimization.txt
Found broken examples in automatic/a-trieste-6.txt
Found broken examples in automatic/munster.txt
Found broken examples in automatic/ANN.tmp
Found broken examples in automatic/EDS.tmp
Found broken examples in automatic/EMMI.tmp
Found broken examples in automatic/ENVIRONMENTSIMILARITY.tmp
Found broken examples in automatic/FOURIER_TRANSFORM.tmp
Found broken examples in automatic/FUNCPATHGENERAL.tmp
Found broken examples in automatic/FUNCPATHMSD.tmp
Found broken examples in automatic/FUNNEL.tmp
Found broken examples in automatic/FUNNEL_PS.tmp
Found broken examples in automatic/GHBFIX.tmp
Found broken examples in automatic/INCLUDE.tmp
Found broken examples in automatic/MAZE_OPTIMIZER_BIAS.tmp
Found broken examples in automatic/MAZE_RANDOM_ACCELERATION_MD.tmp
Found broken examples in automatic/MAZE_SIMULATED_ANNEALING.tmp
Found broken examples in automatic/MAZE_STEERED_MD.tmp
Found broken examples in automatic/PIV.tmp
Found broken examples in automatic/PLUMED.tmp
Found broken examples in MiscelaneousPP.md

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